Crystal structure of 3′,4′,5-trihydroxy-3,7-dimethoxyflavone, C17H14O7
Brito, Iván; Simirgiotis, Mario; Jerz, Gerold; Werner, Miriam Rodríguez; Bórques, Jorge; Winterhalter, Peter; Cárdenas, Alejandro; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 113–115; doi:10.1515/ncrs-2015-0054

data_8106800
_publ_section_title
;
 Crystal structure of
 3&#x2032;,4&#x2032;,5-trihydroxy-3,7-dimethoxyflavone, C17H14O7
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              113
_journal_page_last               115
_journal_paper_doi               10.1515/ncrs-2015-0054
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C17 H14 O7'
_chemical_formula_sum            'C17 H14 O7'
_chemical_formula_weight         330.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 110.2690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6670(4)
_cell_length_b                   11.3338(4)
_cell_length_c                   11.6415(4)
_cell_measurement_reflns_used    13590
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.669
_cell_measurement_theta_min      4.039
_cell_volume                     1444.05(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;
Bruker AXS D8-Venture,Triumph-I\mS-Cu 
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13590
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.669
_diffrn_reflns_theta_min         4.039
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0383
_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/[\s^2^(Fo^2^)+(0.0551P)^2^+0.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1968
_reflns_number_total             2472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0054_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106800
_shelxl_version_number           2013-4
_shelx_res_checksum              6831
_shelx_hkl_checksum              27768