#------------------------------------------------------------------------------
#$Date: 2020-05-23 08:15:05 +0300 (Sat, 23 May 2020) $
#$Revision: 252318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243404.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_2243404
loop_
_publ_author_name
'Tojiboev, Akmal'
'Zhurakulov, Sherzod'
'Vinogradova, Valentina'
'Englert, Ulli'
'Wang, Ruimin'
_publ_section_title
;
 Stereochemistry of the methylidene-bridged quinazoline-isoquinoline
 alkaloid
 3-{[6,7-dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-one
 methanol monosolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              914
_journal_page_last               919
_journal_paper_doi               10.1107/S2056989020006696
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C29 H26 N4 O5, C H4 O'
_chemical_formula_moiety         'C29 H26 N4 O5, C H4 O'
_chemical_formula_sum            'C30 H30 N4 O6'
_chemical_formula_weight         542.58
_chemical_name_systematic
;3-{[6,7-Dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-one methanol
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.497(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.326(4)
_cell_length_b                   8.0566(19)
_cell_length_c                   20.565(5)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      3.02
_cell_volume                     2618.8(11)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
Platon (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         1.430
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       rod
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0677P)²+0.4688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                2918
_reflns_number_total             4821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fy2144sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2618.9(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243404
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.08305(12) 1.1111(2) 0.65060(10) 0.0267(5) Uani d 1 . .
O O2 0.14565(12) 1.0007(2) 0.77066(9) 0.0256(5) Uani d 1 . .
O O4 0.71000(15) 1.2323(3) 0.94869(12) 0.0522(7) Uani d 1 . .
O O3 0.60907(14) 1.4105(3) 0.94156(11) 0.0385(6) Uani d 1 . .
O O5 0.70612(13) 0.3657(3) 0.50686(10) 0.0303(5) Uani d 1 . .
N N1 0.63699(17) 1.2806(4) 0.92532(13) 0.0338(7) Uani d 1 . .
N N2 0.46055(15) 0.8631(3) 0.66495(12) 0.0238(6) Uani d 1 . .
N N19 0.59083(15) 0.4135(3) 0.66290(12) 0.0260(6) Uani d 1 . .
N N24A 0.62119(15) 0.5026(3) 0.56116(12) 0.0241(6) Uani d 1 . .
C C1 0.42173(18) 0.8773(4) 0.72189(14) 0.0221(7) Uani d 1 . .
H H1 0.4208 0.7639 0.7415 0.026 Uiso calc 1 . .
C C3 0.44128(19) 1.0014(4) 0.61757(15) 0.0266(7) Uani d 1 . .
H H3B 0.4754 0.9925 0.5841 0.032 Uiso calc 1 . .
H H3A 0.4551 1.1081 0.6418 0.032 Uiso calc 1 . .
C C4 0.34774(18) 0.9951(4) 0.58261(14) 0.0269(7) Uani d 1 . .
H H4B 0.3321 1.0936 0.5534 0.032 Uiso calc 1 . .
H H4A 0.3356 0.8947 0.5540 0.032 Uiso calc 1 . .
C C4A 0.29609(19) 0.9915(4) 0.63407(14) 0.0236(7) Uani d 1 . .
C C5 0.21208(19) 1.0482(4) 0.61679(15) 0.0248(7) Uani d 1 . .
H H5 0.1879 1.0853 0.5723 0.030 Uiso calc 1 . .
C C6 0.16455(18) 1.0508(4) 0.66287(15) 0.0237(7) Uani d 1 . .
C C7 0.19881(18) 0.9950(3) 0.72862(14) 0.0226(7) Uani d 1 . .
C C8 0.28131(19) 0.9378(3) 0.74592(14) 0.0226(7) Uani d 1 . .
H H8 0.3048 0.8982 0.7902 0.027 Uiso calc 1 . .
C C8A 0.33064(18) 0.9374(3) 0.69924(14) 0.0213(7) Uani d 1 . .
C C9 0.0470(2) 1.1711(4) 0.58366(15) 0.0331(8) Uani d 1 . .
H H9B 0.0804 1.2652 0.5743 0.050 Uiso calc 1 . .
H H9C -0.0114 1.2071 0.5798 0.050 Uiso calc 1 . .
H H9A 0.0474 1.0821 0.5513 0.050 Uiso calc 1 . .
C C10 0.1823(2) 0.9721(4) 0.84092(15) 0.0346(9) Uani d 1 . .
H H10B 0.2047 0.8588 0.8474 0.052 Uiso calc 1 . .
H H10C 0.1389 0.9865 0.8659 0.052 Uiso calc 1 . .
H H10A 0.2283 1.0515 0.8574 0.052 Uiso calc 1 . .
C C11 0.47684(18) 0.9873(4) 0.77600(14) 0.0213(7) Uani d 1 . .
C C12 0.55019(19) 0.9188(4) 0.81757(15) 0.0279(8) Uani d 1 . .
H H12 0.5636 0.8057 0.8123 0.033 Uiso calc 1 . .
C C13 0.6034(2) 1.0145(4) 0.86629(15) 0.0297(8) Uani d 1 . .
H H13 0.6534 0.9687 0.8945 0.036 Uiso calc 1 . .
C C14 0.58186(19) 1.1787(4) 0.87291(15) 0.0258(7) Uani d 1 . .
C C15 0.51115(19) 1.2512(4) 0.83252(14) 0.0262(7) Uani d 1 . .
H H15 0.4986 1.3649 0.8375 0.031 Uiso calc 1 . .
C C16 0.45834(19) 1.1526(4) 0.78389(14) 0.0256(7) Uani d 1 . .
H H16 0.4087 1.1997 0.7556 0.031 Uiso calc 1 . .
C C17 0.50221(18) 0.7246(4) 0.65647(15) 0.0223(7) Uani d 1 . .
H H17 0.5061 0.6442 0.6909 0.027 Uiso calc 1 . .
C C18 0.53988(18) 0.6787(4) 0.60744(15) 0.0238(7) Uani d 1 . .
C C18A 0.58472(18) 0.5214(4) 0.61466(14) 0.0223(7) Uani d 1 . .
C C19A 0.64138(18) 0.2763(4) 0.66009(15) 0.0239(7) Uani d 1 . .
C C20 0.6513(2) 0.1578(4) 0.71145(16) 0.0303(8) Uani d 1 . .
H H20 0.6216 0.1704 0.7454 0.036 Uiso calc 1 . .
C C21 0.7038(2) 0.0237(4) 0.71301(17) 0.0381(9) Uani d 1 . .
H H21 0.7100 -0.0558 0.7480 0.046 Uiso calc 1 . .
C C22 0.7478(2) 0.0034(5) 0.66366(18) 0.0440(10) Uani d 1 . .
H H22 0.7848 -0.0886 0.6657 0.053 Uiso calc 1 . .
C C23 0.7382(2) 0.1152(4) 0.61231(17) 0.0343(8) Uani d 1 . .
H H23 0.7675 0.0995 0.5783 0.041 Uiso calc 1 . .
C C23A 0.68515(18) 0.2530(4) 0.60979(15) 0.0258(7) Uani d 1 . .
C C24 0.67353(18) 0.3723(4) 0.55492(15) 0.0250(7) Uani d 1 . .
C C25 0.59868(19) 0.6360(4) 0.51134(15) 0.0279(8) Uani d 1 . .
H H25B 0.5610 0.5943 0.4690 0.033 Uiso calc 1 . .
H H25A 0.6499 0.6847 0.5014 0.033 Uiso calc 1 . .
C C26 0.55278(19) 0.7643(4) 0.54499(14) 0.0262(7) Uani d 1 . .
H H26A 0.5876 0.8656 0.5571 0.031 Uiso calc 1 . .
H H26B 0.4978 0.7955 0.5146 0.031 Uiso calc 1 . .
C C27 0.8885(3) 0.3496(6) 0.4479(2) 0.0611(12) Uani d 1 . .
H H27A 0.9489 0.3688 0.4521 0.092 Uiso calc 1 . .
H H27B 0.8599 0.3294 0.4007 0.092 Uiso calc 1 . .
H H27C 0.8814 0.2527 0.4748 0.092 Uiso calc 1 . .
O O6 0.85271(16) 0.4911(3) 0.47115(13) 0.0523(7) Uani d 1 . .
H H6 0.8044(18) 0.458(5) 0.4864(18) 0.063 Uiso d 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 O1 C9 . . 116.0(2) ?
C7 O2 C10 . . 117.3(2) ?
O3 N1 O4 . . 123.7(3) ?
O3 N1 C14 . . 118.5(3) ?
O4 N1 C14 . . 117.7(3) ?
C17 N2 C3 . . 125.4(2) y
C17 N2 C1 . . 120.2(2) y
C3 N2 C1 . . 114.1(2) y
C18A N19 C19A . . 115.6(2) ?
C24 N24A C18A . . 123.9(3) ?
C24 N24A C25 . . 123.0(2) ?
C18A N24A C25 . . 113.1(2) ?
N2 C1 C8A . . 111.4(2) ?
N2 C1 C11 . . 109.5(2) ?
C8A C1 C11 . . 113.0(2) ?
N2 C1 H1 . . 107.6 ?
C8A C1 H1 . . 107.6 ?
C11 C1 H1 . . 107.6 ?
N2 C3 C4 . . 108.2(2) ?
N2 C3 H3B . . 110.0 ?
C4 C3 H3B . . 110.0 ?
N2 C3 H3A . . 110.0 ?
C4 C3 H3A . . 110.0 ?
H3B C3 H3A . . 108.4 ?
C4A C4 C3 . . 109.9(2) ?
C4A C4 H4B . . 109.7 ?
C3 C4 H4B . . 109.7 ?
C4A C4 H4A . . 109.7 ?
C3 C4 H4A . . 109.7 ?
H4B C4 H4A . . 108.2 ?
C8A C4A C5 . . 118.8(3) ?
C8A C4A C4 . . 121.3(3) ?
C5 C4A C4 . . 119.9(3) ?
C6 C5 C4A . . 121.2(3) ?
C6 C5 H5 . . 119.4 ?
C4A C5 H5 . . 119.4 ?
C5 C6 O1 . . 124.6(3) ?
C5 C6 C7 . . 120.3(3) ?
O1 C6 C7 . . 115.0(3) ?
O2 C7 C8 . . 125.3(3) ?
O2 C7 C6 . . 115.8(3) ?
C8 C7 C6 . . 118.9(3) ?
C7 C8 C8A . . 121.0(3) ?
C7 C8 H8 . . 119.5 ?
C8A C8 H8 . . 119.5 ?
C4A C8A C8 . . 119.8(3) ?
C4A C8A C1 . . 121.7(3) ?
C8 C8A C1 . . 118.5(3) ?
O1 C9 H9B . . 109.5 ?
O1 C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O1 C9 H9A . . 109.5 ?
H9B C9 H9A . . 109.5 ?
H9C C9 H9A . . 109.5 ?
O2 C10 H10B . . 109.5 ?
O2 C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O2 C10 H10A . . 109.5 ?
H10B C10 H10A . . 109.5 ?
H10C C10 H10A . . 109.5 ?
C16 C11 C12 . . 119.1(3) ?
C16 C11 C1 . . 122.5(3) ?
C12 C11 C1 . . 118.3(3) ?
C13 C12 C11 . . 120.5(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C14 C13 C12 . . 118.4(3) ?
C14 C13 H13 . . 120.8 ?
C12 C13 H13 . . 120.8 ?
C15 C14 C13 . . 122.9(3) ?
C15 C14 N1 . . 118.3(3) ?
C13 C14 N1 . . 118.8(3) ?
C14 C15 C16 . . 117.8(3) ?
C14 C15 H15 . . 121.1 ?
C16 C15 H15 . . 121.1 ?
C11 C16 C15 . . 121.2(3) ?
C11 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
N2 C17 C18 . . 131.5(3) y
N2 C17 H17 . . 114.3 ?
C18 C17 H17 . . 114.3 ?
C17 C18 C18A . . 118.2(3) y
C17 C18 C26 . . 133.6(3) y
C18A C18 C26 . . 108.0(2) y
N19 C18A N24A . . 124.4(3) ?
N19 C18A C18 . . 126.9(3) ?
N24A C18A C18 . . 108.7(3) ?
N19 C19A C20 . . 117.9(3) ?
N19 C19A C23A . . 123.5(3) ?
C20 C19A C23A . . 118.5(3) ?
C21 C20 C19A . . 120.4(3) ?
C21 C20 H20 . . 119.8 ?
C19A C20 H20 . . 119.8 ?
C20 C21 C22 . . 120.5(3) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C23 C22 C21 . . 120.3(3) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C22 C23 C23A . . 120.1(3) ?
C22 C23 H23 . . 120.0 ?
C23A C23 H23 . . 120.0 ?
C23 C23A C19A . . 120.1(3) ?
C23 C23A C24 . . 120.7(3) ?
C19A C23A C24 . . 119.2(3) ?
O5 C24 N24A . . 120.5(3) ?
O5 C24 C23A . . 126.3(3) ?
N24A C24 C23A . . 113.2(3) ?
N24A C25 C26 . . 104.1(2) ?
N24A C25 H25B . . 110.9 ?
C26 C25 H25B . . 110.9 ?
N24A C25 H25A . . 110.9 ?
C26 C25 H25A . . 110.9 ?
H25B C25 H25A . . 109.0 ?
C18 C26 C25 . . 105.2(2) ?
C18 C26 H26A . . 110.7 ?
C25 C26 H26A . . 110.7 ?
C18 C26 H26B . . 110.7 ?
C25 C26 H26B . . 110.7 ?
H26A C26 H26B . . 108.8 ?
O6 C27 H27A . . 109.5 ?
O6 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O6 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C27 O6 H6 . . 109(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C6 . 1.379(3) ?
O1 C9 . 1.439(4) ?
O2 C7 . 1.371(3) ?
O2 C10 . 1.438(3) ?
O4 N1 . 1.232(3) ?
O3 N1 . 1.221(3) ?
O5 C24 . 1.236(3) ?
N1 C14 . 1.470(4) ?
N2 C17 . 1.341(4) y
N2 C3 . 1.462(4) y
N2 C1 . 1.469(3) y
N19 C18A . 1.304(4) ?
N19 C19A . 1.389(4) ?
N24A C24 . 1.379(4) ?
N24A C18A . 1.384(3) ?
N24A C25 . 1.467(4) ?
C1 C8A . 1.522(4) ?
C1 C11 . 1.527(4) ?
C1 H1 . 1.0000 ?
C3 C4 . 1.517(4) ?
C3 H3B . 0.9900 ?
C3 H3A . 0.9900 ?
C4 C4A . 1.510(4) ?
C4 H4B . 0.9900 ?
C4 H4A . 0.9900 ?
C4A C8A . 1.388(4) ?
C4A C5 . 1.404(4) ?
C5 C6 . 1.367(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.402(4) ?
C7 C8 . 1.383(4) ?
C8 C8A . 1.399(4) ?
C8 H8 . 0.9500 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C9 H9A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C10 H10A . 0.9800 ?
C11 C16 . 1.384(4) ?
C11 C12 . 1.399(4) ?
C12 C13 . 1.384(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.384(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.373(4) ?
C15 C16 . 1.394(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.357(4) y
C17 H17 . 0.9500 ?
C18 C18A . 1.452(4) y
C18 C26 . 1.518(4) y
C19A C20 . 1.403(4) ?
C19A C23A . 1.409(4) ?
C20 C21 . 1.374(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.393(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.367(5) ?
C22 H22 . 0.9500 ?
C23 C23A . 1.401(4) ?
C23 H23 . 0.9500 ?
C23A C24 . 1.458(4) ?
C25 C26 . 1.539(4) ?
C25 H25B . 0.9900 ?
C25 H25A . 0.9900 ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 O6 . 1.418(4) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
O6 H6 . 0.957(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6 O5 . . 1_555 0.96 1.91 2.8581(7) 171 y
C1 H1 O1 . . 2_546 1.00 2.55 3.4040(8) 143 y
C1 H1 O2 . . 2_546 1.00 2.37 3.2444(8) 146 y
C4 H4A O5 . . 3_666 0.99 2.45 3.4346(8) 172 y
C9 H9B O6 . . 3_656 0.98 2.54 3.5042(9) 169 n
C15 H15 O1 . . 2_556 0.95 2.44 3.3402(8) 159 y
C16 H16 O2 . . 2_556 0.95 2.59 3.3246(8) 134 y
C17 H17 N19 . . . 0.95 2.47 2.8805(7) 106 n
C25 H25A O4 . . 2_646 0.99 2.29 3.1224(8) 141 y

_cod_database_fobs_code 2243404
