Crystal structure of (2,5-dihydroxyphenyl)-(4-hydroxy-3,5-dimethoxyphenyl)methanone, C15H14O6
Benites, Julio; Valderrama, Jaime A.; Ríos, David; Cárdenas, Alejandro; Brito, Iván; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 205–206; doi:10.1515/ncrs-2015-0090

data_8106826
_publ_section_title
;
 Crystal structure of
 (2,5-dihydroxyphenyl)-(4-hydroxy-3,5-dimethoxyphenyl)methanone, C15H14O6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               206
_journal_paper_doi               10.1515/ncrs-2015-0090
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C15 H14 O6'
_chemical_formula_sum            'C15 H14 O6'
_chemical_formula_weight         290.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-05-05 # Formatted by publCIF
;
_cell_angle_alpha                94.942(3)
_cell_angle_beta                 112.199(4)
_cell_angle_gamma                102.752(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2996(5)
_cell_length_b                   8.3739(4)
_cell_length_c                   10.7565(5)
_cell_measurement_temperature    299(2)
_cell_volume                     663.09(7)
_computing_cell_refinement       APEX2(Bruker,2007)
_computing_data_collection       APEX2(Bruker,2007)
_computing_data_reduction        APEX2(Bruker,2007)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.52
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-I\mS-Cu'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29337
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        58.998
_diffrn_reflns_theta_max         58.998
_diffrn_reflns_theta_min         4.520
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.2269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1850
_reflns_number_total             1900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0090_suppl.cif
_cod_data_source_block           cu_scan_0m_p-1
_cod_original_cell_volume        663.09(6)
_cod_database_code               8106826
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H9(0.068) H12(0.051) H8(0.072) H7'A(0.07) H7'B(0.07) H7'C(0.07)
 H2'(0.033) H6(0.037) H6'(0.031) H8'A(0.055) H8'B(0.055) H8'C(0.055) H3(0.046)
 H4(0.043)
 Fixed X: H7'A(-0.3082) H7'B(-0.5033) H7'C(-0.4328) H2'(-0.1221) H6(0.0694)
 H6'(0.2194) H8'A(0.2186) H8'B(0.2502) H8'C(0.3317) H3(0.5221) H4(0.4128)
 Fixed Y: H7'A(-0.1889) H7'B(-0.2433) H7'C(-0.0686) H2'(0.0654) H6(0.5742)
 H6'(0.4249) H8'A(0.5556) H8'B(0.4886) H8'C(0.4262) H3(0.7632) H4(0.9493)
 Fixed Z: H7'A(0.1804) H7'B(0.0626) H7'C(0.1589) H2'(0.2817) H6(0.3115)
 H6'(0.2047) H8'A(0.0252) H8'B(-0.102) H8'C(0.0357) H3(0.7474) H4(0.6155)
;
_shelx_res_checksum              48540
_shelx_hkl_checksum              86708
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'