3-(4-Bromophenyl)cyclopent-2-en-1-one
Shurdha, Endrit; Dees, Kelsey; Miller, Hannah A.; Iacono, Scott T.; Balaich, Gary J.; Acta Crystallographica Section E 70 (2014) o692–o693; doi:10.1107/S160053681401071X

data_2239580
_publ_section_title
;
 3-(4-Bromophenyl)cyclopent-2-en-1-one
;
_journal_coeditor_code           MW2122
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o692
_journal_page_last               o693
_journal_paper_doi               10.1107/S160053681401071X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H9 Br O'
_chemical_formula_moiety         'C11 H9 Br O'
_chemical_formula_sum            'C11 H9 Br O'
_chemical_formula_weight         237.09
_chemical_melting_point          127.0
_chemical_name_common            'bromophenyl enone'
_chemical_name_systematic
;
3-(4-Bromophenyl)cyclopent-2-en-1-one
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 107.4375(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0219(12)
_cell_length_b                   9.7818(11)
_cell_length_c                   9.9945(12)
_cell_measurement_reflns_used    3089
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.6013
_cell_measurement_theta_min      2.9792
_cell_volume                     934.76(19)
_computing_cell_refinement       '<i>SAINT</i>  (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2013)'
_computing_molecular_graphics
'<i>SHELXP</i> (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>SHELXL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-2013</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9994
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0233P)^2^+0.4987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                1917
_reflns_number_total             2316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2122sup1.cif
_cod_data_source_block           I
_cod_database_code               2239580
_cod_database_fobs_code          2239580
_shelx_hkl_checksum              21013
_shelx_res_checksum              82582