7-Hydroxy-4-methyl-8-(3-methylbenzoyl)-2<i>H</i>-chromen-2-one ethanol monosolvate
Yang, Shu-Ping; Han, Li-Jun; Chen, Xiao-Yun; Gao, Zhuan; Acta Crystallographica Section E 67 (2011) o3253–; doi:10.1107/S1600536811046630

data_2233008
_publ_section_title
;
 7-Hydroxy-4-methyl-8-(3-methylbenzoyl)-2<i>H</i>-chromen-2-one ethanol
 monosolvate
;
_journal_coeditor_code           XU5373
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3253
_journal_paper_doi               10.1107/S1600536811046630
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H14 O4, C2 H6 O'
_chemical_formula_moiety         'C18 H14 O4, C2 H6 O'
_chemical_formula_sum            'C20 H20 O5'
_chemical_formula_weight         340.36
_chemical_name_systematic
;
7-Hydroxy-4-methyl-8-(3-methylbenzoyl)-2<i>H</i>-chromen-2-one
ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.980(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4562(6)
_cell_length_b                   10.0341(5)
_cell_length_c                   14.8999(7)
_cell_measurement_reflns_used    1087
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.542
_cell_volume                     1726.93(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1189
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12216
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.249
_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     229
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+0.8164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                1762
_reflns_number_total             3021
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5373.cif
_cod_data_source_block           I
_cod_original_cell_volume        1726.93(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233008
_cod_database_fobs_code          2233008