#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/57/7105724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7105724
loop_
_publ_author_name
'Patrick Gross'
'Filipp Furche'
'Martin Nieger'
'Stefan Brase'
_publ_section_title
;
 Asymmetric Total Synthesis of (+)-Fumimycin via 1,2-Addition to Ketimines
;
_journal_name_full               Chem.Commun.
_journal_page_first              9215
_journal_paper_doi               10.1039/c0cc03399e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C23 H20 N O6 P'
_chemical_formula_sum            'C23 H20 N O6 P'
_chemical_formula_weight         437.37
_chemical_name_common
;
(Z)-ethyl-2-(diphenylphosphorylimino)-2-(6-
hydroxybenzo(d)(1,3)dioxol-5-yl)acetate
;
_chemical_name_systematic
;
(Z)-ethyl-2-(diphenylphosphorylimino)-2-(6-hydroxybenzo[d][1,3]dioxol-
5-yl)acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.66(1)
_cell_angle_beta                 107.51(1)
_cell_angle_gamma                94.34(1)
_cell_formula_units_Z            2
_cell_length_a                   8.475(1)
_cell_length_b                   11.476(1)
_cell_length_c                   11.734(1)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1044.2(2)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10736
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.4262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                4163
_reflns_number_total             4749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03399E.TXT
_cod_data_source_block           sb162_hy_compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_cell_volume        1044.23(18)
_cod_database_code               7105724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.42482(13) 0.79863(8) 0.12288(8) 0.0208(2) Uani 1 1 d . . .
C2 C 0.37140(18) 0.91377(11) 0.11348(12) 0.0200(3) Uani 1 1 d . . .
H2A H 0.4676 0.9737 0.1223 0.024 Uiso 1 1 calc R . .
H2B H 0.2851 0.9039 0.0318 0.024 Uiso 1 1 calc R . .
O3 O 0.30365(13) 0.95403(8) 0.21193(9) 0.0228(2) Uani 1 1 d . . .
C3A C 0.34210(17) 0.87707(11) 0.28660(12) 0.0175(3) Uani 1 1 d . . .
C4 C 0.31848(16) 0.88359(11) 0.39710(12) 0.0172(3) Uani 1 1 d . . .
H4 H 0.2686 0.9472 0.4335 0.021 Uiso 1 1 calc R . .
C5 C 0.37121(16) 0.79139(11) 0.45691(11) 0.0155(2) Uani 1 1 d . . .
C6 C 0.44327(16) 0.69711(11) 0.39891(12) 0.0165(2) Uani 1 1 d . . .
O6 O 0.49502(13) 0.60765(8) 0.45034(9) 0.0210(2) Uani 1 1 d D . .
H6 H 0.484(2) 0.6232(16) 0.5215(14) 0.031 Uiso 1 1 d D . .
C7 C 0.46489(17) 0.69247(11) 0.28399(12) 0.0189(3) Uani 1 1 d . . .
H7 H 0.5122 0.6290 0.2445 0.023 Uiso 1 1 calc R . .
C7A C 0.41440(16) 0.78387(11) 0.23168(12) 0.0168(3) Uani 1 1 d . . .
C8 C 0.35398(15) 0.79536(11) 0.57632(11) 0.0149(2) Uani 1 1 d . . .
N9 N 0.41667(14) 0.72026(9) 0.63857(10) 0.0165(2) Uani 1 1 d . . .
P1 P 0.42320(4) 0.72836(3) 0.78490(3) 0.01468(9) Uani 1 1 d . . .
O10 O 0.36834(12) 0.83596(8) 0.85108(8) 0.0191(2) Uani 1 1 d . . .
C11 C 0.30557(16) 0.58506(11) 0.77055(12) 0.0160(2) Uani 1 1 d . . .
C12 C 0.32457(17) 0.54839(11) 0.87880(12) 0.0186(3) Uani 1 1 d . . .
H12 H 0.4003 0.5973 0.9560 0.022 Uiso 1 1 calc R . .
C13 C 0.23276(18) 0.44041(12) 0.87355(13) 0.0232(3) Uani 1 1 d . . .
H13 H 0.2459 0.4154 0.9470 0.028 Uiso 1 1 calc R . .
C14 C 0.12188(19) 0.36921(12) 0.76072(14) 0.0258(3) Uani 1 1 d . . .
H14 H 0.0592 0.2955 0.7573 0.031 Uiso 1 1 calc R . .
C15 C 0.10213(19) 0.40510(13) 0.65313(14) 0.0260(3) Uani 1 1 d . . .
H15 H 0.0256 0.3563 0.5762 0.031 Uiso 1 1 calc R . .
C16 C 0.19460(18) 0.51285(12) 0.65782(13) 0.0217(3) Uani 1 1 d . . .
H16 H 0.1819 0.5371 0.5839 0.026 Uiso 1 1 calc R . .
C17 C 0.64105(16) 0.72165(11) 0.85717(12) 0.0176(3) Uani 1 1 d . . .
C18 C 0.71725(18) 0.63036(12) 0.80365(13) 0.0222(3) Uani 1 1 d . . .
H18 H 0.6532 0.5693 0.7303 0.027 Uiso 1 1 calc R . .
C19 C 0.88666(19) 0.62881(14) 0.85763(15) 0.0282(3) Uani 1 1 d . . .
H19 H 0.9387 0.5665 0.8215 0.034 Uiso 1 1 calc R . .
C20 C 0.98012(19) 0.71837(14) 0.96452(15) 0.0305(3) Uani 1 1 d . . .
H20 H 1.0962 0.7173 1.0012 0.037 Uiso 1 1 calc R . .
C21 C 0.90510(19) 0.80923(13) 1.01799(14) 0.0280(3) Uani 1 1 d . . .
H21 H 0.9699 0.8705 1.0909 0.034 Uiso 1 1 calc R . .
C22 C 0.73502(18) 0.81100(12) 0.96506(13) 0.0221(3) Uani 1 1 d . . .
H22 H 0.6831 0.8728 1.0022 0.027 Uiso 1 1 calc R . .
C23 C 0.25288(16) 0.88765(11) 0.62499(11) 0.0161(2) Uani 1 1 d . . .
O23 O 0.29607(13) 0.99567(8) 0.66225(9) 0.0222(2) Uani 1 1 d . . .
O24 O 0.10741(11) 0.82667(8) 0.61523(9) 0.0199(2) Uani 1 1 d . . .
C24 C -0.00083(19) 0.89378(13) 0.67270(14) 0.0272(3) Uani 1 1 d . . .
H24A H -0.0026 0.9746 0.6566 0.033 Uiso 1 1 calc R . .
H24B H 0.0396 0.9051 0.7636 0.033 Uiso 1 1 calc R . .
C25 C -0.1720(2) 0.81955(15) 0.61551(18) 0.0369(4) Uani 1 1 d . . .
H25A H -0.2500 0.8615 0.6508 0.055 Uiso 1 1 calc R . .
H25B H -0.1683 0.7401 0.6327 0.055 Uiso 1 1 calc R . .
H25C H -0.2097 0.8084 0.5255 0.055 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7A O1 C2 106.41(10) . . ?
O3 C2 O1 106.95(9) . . ?
O3 C2 H2A 110.3 . . ?
O1 C2 H2A 110.3 . . ?
O3 C2 H2B 110.3 . . ?
O1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C3A O3 C2 106.19(10) . . ?
C4 C3A O3 128.86(12) . . ?
C4 C3A C7A 121.80(12) . . ?
O3 C3A C7A 109.35(11) . . ?
C3A C4 C5 117.72(12) . . ?
C3A C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 119.48(11) . . ?
C6 C5 C8 120.19(11) . . ?
C4 C5 C8 120.33(11) . . ?
O6 C6 C7 116.31(11) . . ?
O6 C6 C5 122.29(11) . . ?
C7 C6 C5 121.40(11) . . ?
C6 O6 H6 108.0(12) . . ?
C7A C7 C6 116.71(12) . . ?
C7A C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
O1 C7A C7 126.96(12) . . ?
O1 C7A C3A 110.15(11) . . ?
C7 C7A C3A 122.89(12) . . ?
N9 C8 C5 121.52(11) . . ?
N9 C8 C23 120.89(11) . . ?
C5 C8 C23 117.55(11) . . ?
C8 N9 P1 124.87(9) . . ?
O10 P1 N9 116.98(5) . . ?
O10 P1 C17 112.38(6) . . ?
N9 P1 C17 101.10(6) . . ?
O10 P1 C11 114.39(6) . . ?
N9 P1 C11 103.46(6) . . ?
C17 P1 C11 107.18(6) . . ?
C16 C11 C12 119.62(12) . . ?
C16 C11 P1 122.64(10) . . ?
C12 C11 P1 117.71(10) . . ?
C13 C12 C11 120.06(12) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.90(12) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.37(12) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.94(13) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.12(12) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C22 119.99(13) . . ?
C18 C17 P1 120.46(10) . . ?
C22 C17 P1 119.52(10) . . ?
C19 C18 C17 119.92(13) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.95(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.36(14) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.10(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.68(13) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
O23 C23 O24 126.65(12) . . ?
O23 C23 C8 125.88(12) . . ?
O24 C23 C8 107.45(10) . . ?
C23 O24 C24 117.30(10) . . ?
O24 C24 C25 106.37(12) . . ?
O24 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
O24 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7A 1.3542(15) . ?
O1 C2 1.4466(15) . ?
C2 O3 1.4369(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C3A 1.3751(15) . ?
C3A C4 1.3563(18) . ?
C3A C7A 1.3950(18) . ?
C4 C5 1.4302(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4175(18) . ?
C5 C8 1.4425(17) . ?
C6 O6 1.3461(15) . ?
C6 C7 1.4039(18) . ?
O6 H6 0.846(14) . ?
C7 C7A 1.3689(18) . ?
C7 H7 0.9500 . ?
C8 N9 1.3006(16) . ?
C8 C23 1.5258(17) . ?
N9 P1 1.6812(11) . ?
P1 O10 1.4816(10) . ?
P1 C17 1.8011(14) . ?
P1 C11 1.8019(13) . ?
C11 C16 1.3916(19) . ?
C11 C12 1.3987(17) . ?
C12 C13 1.3906(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3933(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.3945(19) . ?
C17 C22 1.3946(19) . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O23 1.2005(16) . ?
C23 O24 1.3302(16) . ?
O24 C24 1.4572(16) . ?
C24 C25 1.496(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 N9 0.846(14) 1.818(16) 2.5794(14) 149.0(17) .
C2 H2A O10 0.99 2.40 3.3484(16) 160.4 2_676
C2 H2B O10 0.99 2.41 2.9880(16) 116.7 1_554
C15 H15 O24 0.95 2.57 3.4797(18) 159.9 2_566
C18 H18 O6 0.95 2.48 3.4300(18) 173.2 2_666
C25 H25A O3 0.98 2.50 3.3779(19) 148.8 2_576
C4 H4 O23 0.95 2.54 3.1421(16) 121.2 .
C16 H16 N9 0.95 2.60 3.0151(17) 106.9 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7A O1 C2 O3 -9.44(13) . . . . ?
O1 C2 O3 C3A 9.58(13) . . . . ?
C2 O3 C3A C4 173.63(13) . . . . ?
C2 O3 C3A C7A -6.25(14) . . . . ?
O3 C3A C4 C5 -179.56(12) . . . . ?
C7A C3A C4 C5 0.31(19) . . . . ?
C3A C4 C5 C6 -0.76(18) . . . . ?
C3A C4 C5 C8 178.17(12) . . . . ?
C4 C5 C6 O6 -179.86(12) . . . . ?
C8 C5 C6 O6 1.21(19) . . . . ?
C4 C5 C6 C7 0.32(19) . . . . ?
C8 C5 C6 C7 -178.61(12) . . . . ?
O6 C6 C7 C7A -179.26(12) . . . . ?
C5 C6 C7 C7A 0.57(19) . . . . ?
C2 O1 C7A C7 -174.48(13) . . . . ?
C2 O1 C7A C3A 5.74(14) . . . . ?
C6 C7 C7A O1 179.20(12) . . . . ?
C6 C7 C7A C3A -1.05(19) . . . . ?
C4 C3A C7A O1 -179.59(12) . . . . ?
O3 C3A C7A O1 0.31(15) . . . . ?
C4 C3A C7A C7 0.6(2) . . . . ?
O3 C3A C7A C7 -179.48(12) . . . . ?
C6 C5 C8 N9 6.23(18) . . . . ?
C4 C5 C8 N9 -172.69(12) . . . . ?
C6 C5 C8 C23 -171.26(11) . . . . ?
C4 C5 C8 C23 9.82(17) . . . . ?
C5 C8 N9 P1 172.31(9) . . . . ?
C23 C8 N9 P1 -10.28(17) . . . . ?
C8 N9 P1 O10 -6.24(13) . . . . ?
C8 N9 P1 C17 -128.61(11) . . . . ?
C8 N9 P1 C11 120.51(11) . . . . ?
O10 P1 C11 C16 109.30(12) . . . . ?
N9 P1 C11 C16 -19.07(13) . . . . ?
C17 P1 C11 C16 -125.40(12) . . . . ?
O10 P1 C11 C12 -68.71(12) . . . . ?
N9 P1 C11 C12 162.92(10) . . . . ?
C17 P1 C11 C12 56.59(12) . . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
P1 C11 C12 C13 177.99(10) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C12 C11 C16 C15 0.5(2) . . . . ?
P1 C11 C16 C15 -177.51(11) . . . . ?
C14 C15 C16 C11 -0.6(2) . . . . ?
O10 P1 C17 C18 -176.31(10) . . . . ?
N9 P1 C17 C18 -50.80(11) . . . . ?
C11 P1 C17 C18 57.19(12) . . . . ?
O10 P1 C17 C22 1.49(12) . . . . ?
N9 P1 C17 C22 127.00(10) . . . . ?
C11 P1 C17 C22 -125.01(10) . . . . ?
C22 C17 C18 C19 -0.2(2) . . . . ?
P1 C17 C18 C19 177.57(11) . . . . ?
C17 C18 C19 C20 -0.2(2) . . . . ?
C18 C19 C20 C21 0.2(2) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C21 C22 C17 -0.7(2) . . . . ?
C18 C17 C22 C21 0.71(19) . . . . ?
P1 C17 C22 C21 -177.10(10) . . . . ?
N9 C8 C23 O23 110.83(15) . . . . ?
C5 C8 C23 O23 -71.67(17) . . . . ?
N9 C8 C23 O24 -70.83(14) . . . . ?
C5 C8 C23 O24 106.67(12) . . . . ?
O23 C23 O24 C24 -10.32(19) . . . . ?
C8 C23 O24 C24 171.36(11) . . . . ?
C23 O24 C24 C25 162.18(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653232
