2-Oxo-2<i>H</i>-chromen-3-yl 4-fluorobenzoate
Ziki, Eric; Sosso, Siaka; Cissé, Lamine; Bany, Guy Euloge; Djandé, Abdoulaye; Kakou-Yao, Rita; IUCrData 2 (2017) x170550–; doi:10.1107/S2414314617005508

data_1546640
_publ_section_title
;
 2-Oxo-2<i>H</i>-chromen-3-yl 4-fluorobenzoate
;
_journal_coeditor_code           HB7657
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170550
_journal_paper_doi               10.1107/S2414314617005508
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C16 H9 F O4'
_chemical_formula_moiety         'C16 H9 F O4'
_chemical_formula_sum            'C16 H9 F O4'
_chemical_formula_weight         284.23
_chemical_melting_point          452
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-3-yl 4-fluorobenzoate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.943(2)
_cell_angle_beta                 90.862(2)
_cell_angle_gamma                106.139(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8116(2)
_cell_length_b                   7.2402(2)
_cell_length_c                   13.4826(3)
_cell_measurement_reflns_used    7530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.43
_cell_measurement_theta_min      6.604
_cell_volume                     633.21(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12676
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.516
_diffrn_reflns_theta_min         6.419
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.78791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.189
_refine_ls_extinction_coef       0.0047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.1315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2112
_reflns_number_total             2358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7657sup1.cif
_cod_data_source_block           I
_cod_database_code               1546640
_cod_database_fobs_code          1546640
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.857
_shelx_hkl_checksum              58510
_shelx_res_checksum              71873
_shelxl_version_number           .2013