Crystal structure of 5',6,8-tribromo-2,3,4'-trimethoxy-7-hydroxylisoflavanone, C~18~H~15~Br~3~O~6~
Wang, Chun-Yan; Zhang, Zun-Ting; Chang, Yong; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 295–296; doi:

data_8102157
_publ_section_title
;
Crystal structure of 5',6,8-tribromo-2,3,4'-trimethoxy-7-hydroxylisoflavanone, 
C~18~H~15~Br~3~O~6~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              295
_journal_page_last               296
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C18 H15 Br3 O6'
_chemical_formula_sum            'C18 H15 Br3 O6'
_chemical_formula_weight         567.03
_chemical_melting_point          509
_chemical_name_systematic
; 
5',6,8-tribromo-2,3,4'-trimethoxy-7-hydroxylisoflavanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.386(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6419(13)
_cell_length_b                   8.8592(11)
_cell_length_c                   20.660(3)
_cell_measurement_reflns_used    2612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.50
_cell_volume                     1947.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9686
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  0.5611
_exptl_absorpt_correction_T_min  0.1890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs; Bruker, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                2689
_reflns_number_total             3472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2052.cff
_cod_data_source_block           wangcy0407
_cod_original_cell_volume        1947.7(4)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102157