Crystal structure of 5,4′-dihydroxy-7,3′-dimethoxyflavanone, C17H16O6
Cisterna, Jonathan; Bórquez, Jorge; Muñoz, Rubén; Simirgiotis, Mario; Cárdenas, Alejandro; Brito, Iván; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 405–407; doi:10.1515/ncrs-2018-0295

data_8105660
_publ_section_title
;
 Crystal structure of
 5,4&#x2032;-dihydroxy-7,3&#x2032;-dimethoxyflavanone, C17H16O6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              405
_journal_page_last               407
_journal_paper_doi               10.1515/ncrs-2018-0295
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C17 H16 O6'
_chemical_formula_sum            'C17 H16 O6'
_chemical_formula_weight         316.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2601(3)
_cell_length_b                   12.7161(6)
_cell_length_c                   22.0116(11)
_cell_measurement_reflns_used    11953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.08
_cell_measurement_theta_min      4.02
_cell_volume                     1472.31(13)
_computing_cell_refinement
'Bruker. APEX3, SAINT Bruker AXS Inc., Madison, Wisconsin,USA (2016)[18]'
_computing_data_collection
'Bruker. APEX3, SAINT Bruker AXS Inc., Madison, Wisconsin,USA (2016)[18]'
_computing_data_reduction
'Bruker. APEX3, SAINT Bruker AXS Inc., Madison, Wisconsin,USA (2016)[18]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[19]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[19]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[20]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)[20]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13241
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        65.077
_diffrn_reflns_theta_max         65.077
_diffrn_reflns_theta_min         4.015
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       Prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(18)
_refine_ls_extinction_coef       0.0104(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0594P)^2^+0.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                1913
_reflns_number_total             2450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0295_suppl.cif
_cod_data_source_block           jb_13
_cod_database_code               8105660
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C5'(H5'), C6(H6A), C6'(H6'), C8(H8)
2.d Idealised Me refined as rotating group:
 C7'(H7'A,H7'B,H7'C), C11(H11A,H11B,H11C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;