Crystal structure of 2-(5-bromo-2-hydroxybenzylidene)-2,3-dihydro-1<i>H</i>-indene-1,3-dione
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o324–o325; doi:10.1107/S2056989015007434

data_2240672
_publ_section_title
;
 Crystal structure of
 2-(5-bromo-2-hydroxybenzylidene)-2,3-dihydro-1<i>H</i>-indene-1,3-dione
;
_journal_coeditor_code           WM5145
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o324
_journal_page_last               o325
_journal_paper_doi               10.1107/S2056989015007434
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H9 Br O3'
_chemical_formula_moiety         'C16 H9 Br O3'
_chemical_formula_sum            'C16 H9 Br O3'
_chemical_formula_weight         329.14
_chemical_name_systematic
;
2-(5-Bromo-2-hydroxybenzylidene)-2,3-dihydro-1<i>H</i>-indene-1,3-dione
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.4830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8820(4)
_cell_length_b                   3.86950(10)
_cell_length_c                   24.0068(5)
_cell_measurement_reflns_used    7789
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5323
_cell_measurement_theta_min      3.2607
_cell_volume                     1259.07(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8943
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.513
_diffrn_reflns_theta_min         3.261
_exptl_absorpt_coefficient_mu    4.497
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.6412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                2386
_reflns_number_total             2510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5145sup1.cf
_cod_data_source_block           I
_cod_database_code               2240672
_cod_database_fobs_code          2240672
_shelx_estimated_absorpt_t_min   0.432
_shelx_estimated_absorpt_t_max   0.841
_shelx_hkl_checksum              86325
_shelx_res_checksum              99304
_shelxl_version_number           2014/6