Crystal structure of (2,5-dihydroxyphenyl)-(4-methoxyphenyl)methanone, C14H12O4
Benites, Julio; Valderrama, Jaime A.; Ríos, David; Cárdenas, Alejandro; Brito, Iván; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 213–214; doi:10.1515/ncrs-2015-0094

data_8106829
_publ_section_title
;
 Crystal structure of (2,5-dihydroxyphenyl)-(4-methoxyphenyl)methanone,
 C14H12O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_page_last               214
_journal_paper_doi               10.1515/ncrs-2015-0094
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C14 H12 O4'
_chemical_formula_sum            'C14 H12 O4'
_chemical_formula_weight         244.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-05-06 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6015(12)
_cell_length_b                   7.1344(4)
_cell_length_c                   7.3789(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1189.83(11)
_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      298.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-I\mS-Cu'
_diffrn_measurement_method       \f\F
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39770
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         40.283
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0768P)^2^+0.3554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                6104
_reflns_number_total             7393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0094_suppl.cif
_cod_data_source_block           mo_b4mb3_0m
_cod_database_code               8106829
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H9(0.083) H8(0.099) H6'(0.034) H5'(0.035) H6(0.036) H2'(0.042)
 H3'(0.042) H3(0.054) H7'A(0.075) H7'B(0.075) H7'C(0.075) H4(0.047)
 Fixed X: H9(-0.79) H8(-0.6984) H6'(-0.6367) H5'(-0.5581) H6(-0.7076) H2'(-
 0.5494) H3'(-0.4727) H3(-0.8398) H7'A(-0.4599) H7'B(-0.4908) H7'C(-0.4215) H4(-
 0.874)
 Fixed Y: H9(-0.8724) H8(-0.0679) H6'(-0.6927) H5'(-0.9021) H6(-0.6821) H2'(-
 0.3644) H3'(-0.5755) H3(-0.1921) H7'A(-0.9999) H7'B(-1.115) H7'C(-1.103) H4(-
 0.4956)
 Fixed Z: H9(-0.4803) H8(-0.5395) H6'(-0.6763) H5'(-0.6775) H6(-0.47) H2'(-
 0.324) H3'(-0.3172) H3(-0.5543) H7'A(-0.7232) H7'B(-0.5689) H7'C(-0.5769) H4(-
 0.5285)
;
_shelx_res_checksum              4996
_shelx_hkl_checksum              76307
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'