Crystal structure of 2-oxo-2<i>H</i>-chromen-3-yl 4-chlorobenzoate and Hirshfeld surface analysis
Ziki, Eric; Sosso, Siaka; Mansilla-Koblavi, Frédérica; Djandé, Abdoulaye; Kakou-Yao, Rita; Acta Crystallographica Section E 73 (2017) 45–47; doi:10.1107/S2056989016019538

data_2241985
_publ_section_title
;
 Crystal structure of 2-oxo-2<i>H</i>-chromen-3-yl 4-chlorobenzoate and
 Hirshfeld surface analysis
;
_journal_coeditor_code           HB7629
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              45
_journal_page_last               47
_journal_paper_doi               10.1107/S2056989016019538
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H9 Cl O4'
_chemical_formula_moiety         'C16 H9 Cl O4'
_chemical_formula_sum            'C16 H9 Cl O4'
_chemical_formula_weight         300.68
_chemical_melting_point          478
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-3-yl 4-chlorobenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                94.098(3)
_cell_angle_beta                 93.461(4)
_cell_angle_gamma                106.154(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7866(4)
_cell_length_b                   7.1789(3)
_cell_length_c                   14.0981(5)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.1
_cell_measurement_theta_min      6.3
_cell_volume                     655.75(5)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       7
_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       -17
_diffrn_reflns_number            7634
_diffrn_reflns_theta_full        69.10
_diffrn_reflns_theta_max         69.10
_diffrn_reflns_theta_min         6.32
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  0.8121
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.1948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2109
_reflns_number_total             2409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hb7629sup1.cif
_cod_data_source_block           I
_cod_database_code               2241985
_cod_database_fobs_code          2241985