Crystal structure of 4-bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate
Devarajegowda, H. C.; Suchetan, P. A.; Srinivasa, H. T.; Sreenivasa, S.; Palakshamurthy, B. S.; Acta Crystallographica Section E 71 (2015) o326–o327; doi:10.1107/S2056989015006738

data_2240691
_publ_section_title
;
 Crystal structure of 4-bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate
;
_journal_coeditor_code           TK5362
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o326
_journal_page_last               o327
_journal_paper_doi               10.1107/S2056989015006738
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H9 Br O4'
_chemical_formula_moiety         'C16 H9 Br O4'
_chemical_formula_sum            'C16 H9 Br O4'
_chemical_formula_weight         345.14
_chemical_melting_point          523
_chemical_name_systematic
;
4-Bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.311(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0782(10)
_cell_length_b                   7.2618(4)
_cell_length_c                   12.7396(8)
_cell_measurement_reflns_used    2395
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     1366.01(15)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 2.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20483
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.759
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.535
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0319P)^2^+0.8274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1831
_reflns_number_total             2395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5362sup1.cif
_cod_data_source_block           I
_cod_database_code               2240691
_cod_database_fobs_code          2240691
_shelx_estimated_absorpt_t_min   0.531
_shelx_estimated_absorpt_t_max   0.643
_shelx_hkl_checksum              13726
_shelx_res_checksum              15762