3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate
Cao, Yi; Mai, Wenpeng; Yuan, Jinwei; IUCrData 3 (2018) x180015–; doi:10.1107/S2414314618000159

data_1548680
_publ_section_title
;
 3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate
;
_journal_coeditor_code           HB4199
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180015
_journal_paper_doi               10.1107/S2414314618000159
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H14 O5'
_chemical_formula_moiety         'C19 H14 O5'
_chemical_formula_sum            'C19 H14 O5'
_chemical_formula_weight         322.30
_chemical_name_systematic
;
3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.812(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1617(2)
_cell_length_b                   10.2307(3)
_cell_length_c                   16.8581(5)
_cell_measurement_reflns_used    2227
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.2020
_cell_measurement_theta_min      5.3850
_cell_volume                     1578.22(7)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELlXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5738
_diffrn_reflns_theta_full        67.044
_diffrn_reflns_theta_max         67.044
_diffrn_reflns_theta_min         5.059
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.0398(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2014
;
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0713P)^2^+0.2573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2327
_reflns_number_total             2817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4199sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1578.20(7)
_cod_database_code               1548680
_cod_database_fobs_code          1548680
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.866
_shelx_hkl_checksum              17738
_shelx_res_checksum              19765