(2<i>E</i>)-3-(Biphenyl-4-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
Fischer, Andreas; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 63 (2007) o1351–o1352; doi:10.1107/S1600536807006897

data_2212478
_publ_section_title
;
 (2<i>E</i>)-3-(Biphenyl-4-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           BT2258
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1351
_journal_page_last               o1352
_journal_paper_doi               10.1107/S1600536807006897
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H14 Cl2 O'
_chemical_formula_moiety         'C21 H14 Cl2 O'
_chemical_formula_sum            'C21 H14 Cl2 O'
_chemical_formula_weight         353.248
_chemical_name_systematic
;
(2E)-3-(Biphenyl-4-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.413(8)
_cell_angle_beta                 85.375(6)
_cell_angle_gamma                86.547(7)
_cell_formula_units_Z            8
_cell_length_a                   7.6022(6)
_cell_length_b                   11.9149(14)
_cell_length_c                   37.877(4)
_cell_measurement_reflns_used    160
_cell_measurement_temperature    296
_cell_measurement_theta_max      4.8
_cell_measurement_theta_min      18.0
_cell_volume                     3403.8(6)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            30533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.305
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         11578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.7147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                7410
_reflns_number_total             11578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2258.cif
_cod_data_source_block           I
_cod_original_cell_volume        3403.7(6)
_cod_database_code               2212478
_cod_database_fobs_code          2212478