Crystal structure of 2-oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate
Abou, Akoun; Yoda, Jules; Djandé, Abdoulaye; Coussan, Stéphane; Zoueu, T. Jérémie; Acta Crystallographica Section E 74 (2018) 761–765; doi:10.1107/S205698901800614X

data_2242461
_publ_section_title
;
 Crystal structure of 2-oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate
;
_journal_coeditor_code           KQ2021
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              761
_journal_page_last               765
_journal_paper_doi               10.1107/S205698901800614X
_journal_volume                  74
_journal_year                    2018
_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_gt       467
_chemical_melting_point_lt       468
_chemical_name_common            coumarin
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.660(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0181(2)
_cell_length_b                   5.7296(3)
_cell_length_c                   27.5566(14)
_cell_measurement_reflns_used    4751
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.4920
_cell_measurement_theta_min      4.8140
_cell_volume                     634.14(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku 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  0.0263
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8239
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.881
_diffrn_reflns_theta_min         4.816
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.162
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 875 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0396P)^2^+0.1688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2149
_reflns_number_total             2228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            kq2021sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     P2yb
_cod_database_code               2242461
_cod_database_fobs_code          2242461
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              43139
_shelx_res_checksum              27283