(2<i>E</i>)-1-(2-Bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Veena, K.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 66 (2010) o1638–; doi:10.1107/S1600536810021562

data_2226746
_publ_section_title
;
 (2<i>E</i>)-1-(2-Bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           ZL2282
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1638
_journal_paper_doi               10.1107/S1600536810021562
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H10 Br Cl O'
_chemical_formula_moiety         'C15 H10 Br Cl O'
_chemical_formula_sum            'C15 H10 Br Cl O'
_chemical_formula_weight         321.59
_chemical_name_systematic
;
(2<i>E</i>)-1-(2-Bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 91.231(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7317(6)
_cell_length_b                   9.3920(7)
_cell_length_c                   23.6517(18)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      74.2296
_cell_measurement_theta_min      4.6981
_cell_volume                     1272.93(19)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Ruby Gemini R
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4362
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.21
_diffrn_reflns_theta_min         5.07
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.190
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.8350
_exptl_crystal_size_mid          0.4858
_exptl_crystal_size_min          0.1260
_refine_diff_density_max         0.797
_refine_diff_density_min         -1.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+2.2371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                2275
_reflns_number_total             2466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2282.cif
_cod_data_source_block           I
_cod_original_cell_volume        1272.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226746
_cod_database_fobs_code          2226746