(2<i>E</i>)-3-(Biphenyl-4-yl)-1-(4-chlorophenyl)prop-2-en-1-one
Fischer, Andreas; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 63 (2007) o1353–o1354; doi:10.1107/S1600536807006903

data_2212479
_publ_section_title
;
 (2<i>E</i>)-3-(Biphenyl-4-yl)-1-(4-chlorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           BT2259
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1353
_journal_page_last               o1354
_journal_paper_doi               10.1107/S1600536807006903
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H15 Cl O'
_chemical_formula_moiety         'C21 H15 Cl O'
_chemical_formula_sum            'C21 H15 Cl O'
_chemical_formula_weight         318.78
_chemical_name_systematic
;
(2E)-3-(Biphenyl-4-yl)-1-(4-chlorophenyl)prop-2-en-1-one
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.723(14)
_cell_length_b                   7.303(3)
_cell_length_c                   6.0172(16)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      5.7
_cell_volume                     1611.4(10)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1997)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7961
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.163
_refine_ls_abs_structure_details 'Flack (1983), 1263 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+2.1096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                1756
_reflns_number_total             2757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2259.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2212479
_cod_database_fobs_code          2212479