2-Oxo-2<i>H</i>-chromen-7-yl 4-methylbenzoate
Djandé, Abdoulaye; Abou, Akoun; Kini, Félix; Kambo, Konan René; Giorgi, Michel; IUCrData 3 (2018) x180927–; doi:10.1107/S2414314618009276

data_1549666
_publ_section_title
;
 2-Oxo-2<i>H</i>-chromen-7-yl 4-methylbenzoate
;
_journal_coeditor_code           BH4038
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x180927
_journal_paper_doi               10.1107/S2414314618009276
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H12 O4'
_chemical_formula_moiety         'C17 H12 O4'
_chemical_formula_sum            'C17 H12 O4'
_chemical_formula_weight         280.27
_chemical_melting_point          435
_chemical_melting_point_gt       435
_chemical_melting_point_lt       436
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-7-yl 4-methylbenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.751(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7029(2)
_cell_length_b                   4.03460(10)
_cell_length_c                   28.9081(10)
_cell_measurement_reflns_used    2863
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.1940
_cell_measurement_theta_min      4.6090
_cell_volume                     665.09(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek,2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), publCIF (Westrip, 2010) and
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas S2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4661
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.532
_diffrn_reflns_theta_min         6.124
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.096
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 559 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.02(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0313P)^2^+0.1164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1713
_reflns_number_total             1780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4038sup1.cif
_cod_data_source_block           I
_cod_database_code               1549666
_cod_database_fobs_code          1549666
_shelx_hkl_checksum              54481
_shelx_res_checksum              9750