2-Oxo-2<i>H</i>-chromen-3-yl benzoate
Kambo, Konan René; Sosso, Siaka; Mansilla-Koblavi, F.; Djandé, Abdoulaye; Kakou-Yao, Rita; IUCrData 2 (2017) x170663–; doi:10.1107/S2414314617006630

data_1546656
_publ_section_title
;
 2-Oxo-2<i>H</i>-chromen-3-yl benzoate
;
_journal_coeditor_code           HB4144
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170663
_journal_paper_doi               10.1107/S2414314617006630
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C16 H10 O4'
_chemical_formula_moiety         'C16 H10 O4'
_chemical_formula_sum            'C16 H10 O4'
_chemical_formula_weight         266.24
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-3-yl benzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                84.550(6)
_cell_angle_beta                 81.852(6)
_cell_angle_gamma                83.023(8)
_cell_formula_units_Z            2
_cell_length_a                   6.9243(6)
_cell_length_b                   7.7262(8)
_cell_length_c                   11.8168(6)
_cell_measurement_reflns_used    2675
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      5.76
_cell_volume                     619.22(9)
_computing_cell_refinement
;
Crysalis PRO (Agilent, 2011)
;
_computing_data_collection
;
Crysalis PRO (Agilent, 2011)
;
_computing_data_reduction
;
Crysalis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Agilent Supernova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7628
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.586
_diffrn_reflns_theta_min         1.746
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crysalis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0998P)^2^+0.0263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                1724
_reflns_number_total             2283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4144sup1.cif
_cod_data_source_block           I
_cod_database_code               1546656
_cod_database_fobs_code          1546656
_shelx_hkl_checksum              77832
_shelx_res_checksum              21651
_shelxl_version_number           .2013