(<i>E</i>)-3-(Biphenyl-4-yl)-1-(3-bromophenyl)prop-2-en-1-one
Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej; Acta Crystallographica Section E 65 (2009) o2856–o2857; doi:10.1107/S1600536809043384

data_2223950
_publ_section_title
;
 (<i>E</i>)-3-(Biphenyl-4-yl)-1-(3-bromophenyl)prop-2-en-1-one
;
_journal_coeditor_code           NK2009
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2856
_journal_page_last               o2857
_journal_paper_doi               10.1107/S1600536809043384
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H15 Br O'
_chemical_formula_moiety         'C21 H15 Br O'
_chemical_formula_sum            'C21 H15 Br O'
_chemical_formula_weight         363.24
_chemical_name_systematic
;
(<i>E</i>)-3-(Biphenyl-4-yl)-1-(3-bromophenyl)prop-2-en-1-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0920(10)
_cell_length_b                   7.2950(10)
_cell_length_c                   36.619(2)
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      26.8417
_cell_measurement_theta_min      2.2215
_cell_volume                     1627.4(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire2 (large Be window)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            5236
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.451
_refine_ls_abs_structure_details 'Flack (1983), 1133 Friedel pairs'
_refine_ls_abs_structure_Flack   0.059(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2209
_reflns_number_total             2766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2009.cif
_cod_data_source_block           I
_cod_database_code               2223950
_cod_database_fobs_code          2223950