#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/93/2009312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009312
loop_
_publ_author_name
'Prabhakar, C.'
'Vyas, K.'
'Moses Babu, J.'
'Sarma, M. R.'
'Om Reddy, G.'
_publ_section_title
;
 4-Acetoxy-3,5,6-trimethyl-2-(3-oxobutyl)phenyl 4-nitrobenzoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900160
_journal_paper_doi               10.1107/S0108270199098212
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H23 N O7'
_chemical_formula_sum            'C22 H23 N O7'
_chemical_formula_weight         413.43
_chemical_name_systematic
;
4-[4-Acetyloxy-3,5,6-trimethyl-1-[4-nitrobenzoyl]oxy-2-yl]butan-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.593(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1860(10)
_cell_length_b                   8.7763(9)
_cell_length_c                   20.4128(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      20.6
_cell_volume                     2112.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control software'
_computing_data_collection       'MSC/AFC Diffractometer Control software'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4361
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0000080(10)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.799
_refine_ls_goodness_of_fit_ref   1.931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00090|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0836
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3113
_reflns_number_total             4159
_reflns_threshold_expression     I>1.5σ(I)
_cod_data_source_file            qa0185.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009312
_cod_database_fobs_code          2009312
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
O(1) 0.31860(10) 0.3025(2) 0.46697(7) 0.0555(4) Uani d ? . 1.000
O(2) 0.2569(2) 0.1483(2) 0.37828(8) 0.0761(5) Uani d ? . 1.000
O(3) 0.0892(3) -0.1654(3) 0.66440(10) 0.1210(10) Uani d ? . 1.000
O(4) 0.0190(2) -0.3082(3) 0.58010(10) 0.1047(8) Uani d ? . 1.000
O(5) -0.0124(2) 0.6793(3) 0.35100(10) 0.1086(8) Uani d ? . 1.000
O(6) 0.57080(10) 0.6671(2) 0.34022(7) 0.0557(4) Uani d ? . 1.000
O(7) 0.4966(2) 0.5771(3) 0.23620(10) 0.1060(8) Uani d ? . 1.000
N(1) 0.0731(2) -0.1986(3) 0.60520(10) 0.0733(7) Uani d ? . 1.000
C(1) 0.3802(2) 0.3915(2) 0.43031(9) 0.0490(5) Uani d ? . 1.000
C(2) 0.3288(2) 0.5221(2) 0.39840(10) 0.0480(5) Uani d ? . 1.000
C(3) 0.3932(2) 0.6161(2) 0.36658(9) 0.0486(5) Uani d ? . 1.000
C(4) 0.5023(2) 0.5693(2) 0.36812(9) 0.0482(5) Uani d ? . 1.000
C(5) 0.5520(2) 0.4370(2) 0.39840(10) 0.0523(5) Uani d ? . 1.000
C(6) 0.4890(2) 0.3449(2) 0.43140(10) 0.0529(5) Uani d ? . 1.000
C(7) 0.2638(2) 0.1799(2) 0.43590(10) 0.0516(5) Uani d ? . 1.000
C(8) 0.2130(2) 0.0858(2) 0.48200(10) 0.0491(5) Uani d ? . 1.000
C(9) 0.2301(2) 0.1187(3) 0.54980(10) 0.0681(7) Uani d ? . 1.000
C(10) 0.1835(2) 0.0247(3) 0.59060(10) 0.0727(8) Uani d ? . 1.000
C(11) 0.1218(2) -0.0991(2) 0.56180(10) 0.0575(6) Uani d ? . 1.000
C(12) 0.1033(2) -0.1338(2) 0.49460(10) 0.0536(5) Uani d ? . 1.000
C(13) 0.1494(2) -0.0391(2) 0.45450(10) 0.0499(5) Uani d ? . 1.000
C(14) 0.2073(2) 0.5604(2) 0.39660(10) 0.0547(5) Uani d ? . 1.000
C(15) 0.1256(2) 0.5103(3) 0.33040(10) 0.0576(6) Uani d ? . 1.000
C(16) 0.0092(2) 0.5766(3) 0.31810(10) 0.0635(6) Uani d ? . 1.000
C(17) -0.0786(2) 0.5102(4) 0.25990(10) 0.0855(8) Uani d ? . 1.000
C(18) 0.3477(2) 0.7637(3) 0.33280(10) 0.0680(7) Uani d ? . 1.000
C(19) 0.5633(2) 0.6576(3) 0.27280(10) 0.0626(6) Uani d ? . 1.000
C(20) 0.6464(2) 0.7603(3) 0.25330(10) 0.0747(8) Uani d ? . 1.000
C(21) 0.6700(2) 0.3933(3) 0.39530(10) 0.0764(8) Uani d ? . 1.000
C(22) 0.5356(2) 0.1976(3) 0.46520(10) 0.0716(7) Uani d ? . 1.000
H(1) 0.2718 0.2101 0.5689 0.092 Uiso c ? . 1.000
H(2) 0.1957 0.0321 0.6393 0.116 Uiso c ? . 1.000
H(3) 0.0609 -0.2177 0.4771 0.073 Uiso c ? . 1.000
H(4) 0.1347 -0.0578 0.4104 0.050 Uiso c ? . 1.000
H(5) 0.2020 0.6715 0.4046 0.062 Uiso c ? . 1.000
H(6) 0.1847 0.5078 0.4343 0.072 Uiso c ? . 1.000
H(7) 0.1549 0.5460 0.2911 0.087 Uiso c ? . 1.000
H(8) 0.1226 0.3965 0.3289 0.072 Uiso c ? . 1.000
H(9) -0.0532 0.4304 0.2403 0.142 Uiso c ? . 1.000
H(10) -0.1426 0.4910 0.2736 0.164 Uiso c ? . 1.000
H(11) -0.1118 0.5758 0.2367 0.130 Uiso c ? . 1.000
H(12) 0.4041 0.8298 0.3303 0.090 Uiso c ? . 1.000
H(13) 0.2870 0.8126 0.3459 0.184 Uiso c ? . 1.000
H(14) 0.3063 0.7511 0.2917 0.126 Uiso c ? . 1.000
H(15) 0.6355 0.8769 0.2577 0.172 Uiso c ? . 1.000
H(16) 0.6438 0.7309 0.2141 0.093 Uiso c ? . 1.000
H(17) 0.7197 0.7351 0.2857 0.101 Uiso c ? . 1.000
H(18) 0.6741 0.3090 0.3683 0.098 Uiso c ? . 1.000
H(19) 0.7074 0.4637 0.3870 0.167 Uiso c ? . 1.000
H(20) 0.7198 0.3626 0.4451 0.140 Uiso c ? . 1.000
H(21) 0.5251 0.1179 0.4344 0.131 Uiso c ? . 1.000
H(22) 0.6097 0.2057 0.4825 0.101 Uiso c ? . 1.000
H(23) 0.4926 0.1606 0.4901 0.104 Uiso c ? . 1.000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0.029 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -2 5
0 -2 5
-3 -2 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) O(1) C(7) 117.30(10) no
C(4) O(6) C(19) 118.4(2) no
O(3) N(1) O(4) 123.3(2) no
O(3) N(1) C(11) 118.0(2) no
O(4) N(1) C(11) 118.7(2) no
O(1) C(1) C(2) 117.8(2) no
O(1) C(1) C(6) 117.4(2) no
C(2) C(1) C(6) 124.7(2) no
C(1) C(2) C(3) 117.6(2) no
C(1) C(2) C(14) 121.3(2) no
C(3) C(2) C(14) 121.1(2) no
C(2) C(3) C(4) 117.4(2) no
C(2) C(3) C(18) 122.1(2) no
C(4) C(3) C(18) 120.4(2) no
O(6) C(4) C(3) 118.2(2) no
O(6) C(4) C(5) 117.0(2) no
C(3) C(4) C(5) 124.7(2) no
C(4) C(5) C(6) 118.0(2) no
C(4) C(5) C(21) 120.7(2) no
C(6) C(5) C(21) 121.3(2) no
C(1) C(6) C(5) 117.5(2) no
C(1) C(6) C(22) 120.7(2) no
C(5) C(6) C(22) 121.8(2) no
O(1) C(7) O(2) 123.9(2) no
O(1) C(7) C(8) 112.4(2) no
O(2) C(7) C(8) 123.6(2) no
C(7) C(8) C(9) 122.2(2) no
C(7) C(8) C(13) 117.6(2) no
C(9) C(8) C(13) 120.2(2) no
C(8) C(9) C(10) 119.7(2) no
C(8) C(9) H(1) 120.4 no
C(10) C(9) H(1) 119.8 no
C(9) C(10) C(11) 118.5(2) no
C(9) C(10) H(2) 126.4 no
C(11) C(10) H(2) 114.8 no
N(1) C(11) C(10) 118.4(2) no
N(1) C(11) C(12) 118.8(2) no
C(10) C(11) C(12) 122.8(2) no
C(11) C(12) C(13) 118.2(2) no
C(11) C(12) H(3) 120.2 no
C(13) C(12) H(3) 121.7 no
C(8) C(13) C(12) 120.6(2) no
C(8) C(13) H(4) 120.7 no
C(12) C(13) H(4) 118.7 no
C(2) C(14) C(15) 112.0(2) no
C(2) C(14) H(5) 108.6 no
C(2) C(14) H(6) 109.8 no
C(15) C(14) H(5) 111.9 no
C(15) C(14) H(6) 107.8 no
H(5) C(14) H(6) 106.6 no
C(14) C(15) C(16) 114.7(2) no
C(14) C(15) H(7) 109.4 no
C(14) C(15) H(8) 109.0 no
C(16) C(15) H(7) 104.9 no
C(16) C(15) H(8) 110.9 no
H(7) C(15) H(8) 107.7 no
O(5) C(16) C(15) 122.2(2) no
O(5) C(16) C(17) 121.6(2) no
C(15) C(16) C(17) 116.1(2) no
C(16) C(17) H(9) 113.4 no
C(16) C(17) H(10) 109.0 no
C(16) C(17) H(11) 110.3 no
H(9) C(17) H(10) 114.3 no
H(9) C(17) H(11) 118.8 no
H(10) C(17) H(11) 88.3 no
C(3) C(18) H(12) 112.2 no
C(3) C(18) H(13) 118.9 no
C(3) C(18) H(14) 112.8 no
H(12) C(18) H(13) 112.4 no
H(12) C(18) H(14) 106.8 no
H(13) C(18) H(14) 91.4 no
O(6) C(19) O(7) 122.3(2) no
O(6) C(19) C(20) 111.0(2) no
O(7) C(19) C(20) 126.8(2) no
C(19) C(20) H(15) 117.7 no
C(19) C(20) H(16) 101.9 no
C(19) C(20) H(17) 104.4 no
H(15) C(20) H(16) 114.3 no
H(15) C(20) H(17) 106.0 no
H(16) C(20) H(17) 112.3 no
C(5) C(21) H(18) 114.9 no
C(5) C(21) H(19) 114.1 no
C(5) C(21) H(20) 110.0 no
H(18) C(21) H(19) 111.3 no
H(18) C(21) H(20) 105.0 no
H(19) C(21) H(20) 100.1 no
C(6) C(22) H(21) 111.5 no
C(6) C(22) H(22) 110.0 no
C(6) C(22) H(23) 111.7 no
H(21) C(22) H(22) 106.5 no
H(21) C(22) H(23) 96.4 no
H(22) C(22) H(23) 119.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) . . 1.420(2) no
O(1) C(7) . . 1.339(2) no
O(2) C(7) . . 1.191(2) no
O(3) N(1) . . 1.211(3) no
O(4) N(1) . . 1.205(3) no
O(5) C(16) . . 1.194(3) no
O(6) C(4) . . 1.413(2) no
O(6) C(19) . . 1.359(3) no
O(7) C(19) . . 1.188(3) no
N(1) C(11) . . 1.470(3) no
C(1) C(2) . . 1.388(3) no
C(1) C(6) . . 1.382(3) no
C(2) C(3) . . 1.406(3) no
C(2) C(14) . . 1.509(3) no
C(3) C(4) . . 1.385(3) no
C(3) C(18) . . 1.506(3) no
C(4) C(5) . . 1.382(3) no
C(5) C(6) . . 1.399(3) no
C(5) C(21) . . 1.505(3) no
C(6) C(22) . . 1.507(3) no
C(7) C(8) . . 1.497(3) no
C(8) C(9) . . 1.379(3) no
C(8) C(13) . . 1.377(3) no
C(9) C(10) . . 1.392(3) no
C(9) H(1) . . 0.98 no
C(10) C(11) . . 1.367(3) no
C(10) H(2) . . 0.97 no
C(11) C(12) . . 1.368(3) no
C(12) C(13) . . 1.382(3) no
C(12) H(3) . . 0.92 no
C(13) H(4) . . 0.89 no
C(14) C(15) . . 1.527(3) no
C(14) H(5) . . 0.99 no
C(14) H(6) . . 0.99 no
C(15) C(16) . . 1.495(3) no
C(15) H(7) . . 1.01 no
C(15) H(8) . . 1.00 no
C(16) C(17) . . 1.500(3) no
C(17) H(9) . . 0.90 no
C(17) H(10) . . 0.91 no
C(17) H(11) . . 0.79 no
C(18) H(12) . . 0.91 no
C(18) H(13) . . 0.95 no
C(18) H(14) . . 0.87 no
C(19) C(20) . . 1.482(4) no
C(20) H(15) . . 1.04 no
C(20) H(16) . . 0.83 no
C(20) H(17) . . 0.99 no
C(21) H(18) . . 0.93 no
C(21) H(19) . . 0.81 no
C(21) H(20) . . 1.08 no
C(22) H(21) . . 0.93 no
C(22) H(22) . . 0.89 no
C(22) H(23) . . 0.88 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(2) C(17) 3.326(3) 2_545 no
O(2) C(20) 3.342(3) 2_645 no
O(3) C(17) 3.414(4) 3_556 no
O(3) C(17) 3.442(4) 4 no
O(3) C(15) 3.574(3) 4 no
O(3) C(16) 3.596(3) 4 no
O(4) C(16) 3.217(3) 3_556 no
O(4) C(15) 3.348(3) 3_556 no
O(4) C(8) 3.406(3) 3_556 no
O(4) O(5) 3.556(3) 3_556 no
O(4) C(7) 3.561(3) 3_556 no
O(5) C(12) 3.345(3) 1_565 no
O(5) C(13) 3.515(3) 1_565 no
O(6) C(9) 3.422(3) 3_666 no
O(7) C(20) 3.317(4) 2_645 no
N(1) C(13) 3.395(3) 3_556 no
N(1) C(21) 3.569(3) 3_656 no
C(11) C(12) 3.381(3) 3_556 no
C(11) C(13) 3.457(3) 3_556 no
C(11) C(21) 3.571(3) 3_656 no
C(12) C(12) 3.490(4) 3_556 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(1) C(1) C(2) C(3) 175.2(2) no
O(1) C(1) C(2) C(14) -6.1(3) no
O(1) C(1) C(6) C(5) -176.6(2) no
O(1) C(1) C(6) C(22) 5.3(3) no
O(1) C(7) C(8) C(9) -4.7(3) no
O(1) C(7) C(8) C(13) 176.7(2) no
O(2) C(7) O(1) C(1) -5.8(3) no
O(2) C(7) C(8) C(9) 174.7(2) no
O(2) C(7) C(8) C(13) -3.9(3) no
O(3) N(1) C(11) C(10) 0.6(4) no
O(3) N(1) C(11) C(12) -179.2(2) no
O(4) N(1) C(11) C(10) -179.7(2) no
O(4) N(1) C(11) C(12) 0.4(3) no
O(5) C(16) C(15) C(14) 12.2(4) no
O(6) C(4) C(3) C(2) -176.0(2) no
O(6) C(4) C(3) C(18) 3.0(3) no
O(6) C(4) C(5) C(6) 174.7(2) no
O(6) C(4) C(5) C(21) -5.8(3) no
O(7) C(19) O(6) C(4) 4.6(4) no
N(1) C(11) C(10) C(9) 179.7(2) no
N(1) C(11) C(12) C(13) 179.9(2) no
C(1) O(1) C(7) C(8) 173.6(2) no
C(1) C(2) C(3) C(4) 1.4(3) no
C(1) C(2) C(3) C(18) -177.5(2) no
C(1) C(2) C(14) C(15) -97.2(2) no
C(1) C(6) C(5) C(4) 1.2(3) no
C(1) C(6) C(5) C(21) -178.3(2) no
C(2) C(1) O(1) C(7) 98.4(2) no
C(2) C(1) C(6) C(5) 0.6(3) no
C(2) C(1) C(6) C(22) -177.6(2) no
C(2) C(3) C(4) C(5) 0.3(3) no
C(2) C(14) C(15) C(16) -166.1(2) no
C(3) C(2) C(1) C(6) -1.9(3) no
C(3) C(2) C(14) C(15) 81.5(2) no
C(3) C(4) O(6) C(19) -86.4(2) no
C(3) C(4) C(5) C(6) -1.6(3) no
C(3) C(4) C(5) C(21) 177.9(2) no
C(4) O(6) C(19) C(20) -176.0(2) no
C(4) C(3) C(2) C(14) -177.3(2) no
C(4) C(5) C(6) C(22) 179.3(2) no
C(5) C(4) O(6) C(19) 97.0(2) no
C(5) C(4) C(3) C(18) 179.2(2) no
C(6) C(1) O(1) C(7) -84.2(2) no
C(6) C(1) C(2) C(14) 176.8(2) no
C(7) C(8) C(9) C(10) -178.2(2) no
C(7) C(8) C(13) C(12) 177.8(2) no
C(8) C(9) C(10) C(11) 0.2(4) no
C(8) C(13) C(12) C(11) 0.6(3) no
C(9) C(8) C(13) C(12) -0.8(3) no
C(9) C(10) C(11) C(12) -0.5(4) no
C(10) C(9) C(8) C(13) 0.4(4) no
C(10) C(11) C(12) C(13) 0.1(3) no
C(14) C(2) C(3) C(18) 3.8(3) no
C(14) C(15) C(16) C(17) -170.0(2) no
C(21) C(5) C(6) C(22) -0.3(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21136017
