(<i>E</i>,<i>Z</i>)-1-(4-Chlorophenyl)-5-phenyl-5-(phenylsulfanyl)penta-2,4-dien-1-one
Vologzhanina, Anna V.; Gusev, Dmitry M.; Golovanov, Alexander A.; Pisareva, Valentina S.; Acta Crystallographica Section E 69 (2013) o1479–; doi:10.1107/S160053681302312X

data_2238521
_publ_section_title
;
 (<i>E</i>,<i>Z</i>)-1-(4-Chlorophenyl)-5-phenyl-5-(phenylsulfanyl)penta-2,4-dien-1-one
;
_journal_coeditor_code           LD2112
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1479
_journal_paper_doi               10.1107/S160053681302312X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H17 Cl O S'
_chemical_formula_moiety         'C23 H17 Cl O S'
_chemical_formula_sum            'C23 H17 Cl O S'
_chemical_formula_weight         376.88
_chemical_melting_point_gt       366
_chemical_melting_point_lt       280
_chemical_name_systematic
(<i>E</i>,<i>Z</i>)-1-(4-Chlorophenyl)-5-phenyl-5-(phenylsulfanyl)penta-2,4-dien-1-one
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   8.2663(11)
_cell_length_b                   11.1661(13)
_cell_length_c                   39.478(6)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.67
_cell_volume                     3643.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            20709
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0190P)^2^+2.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                3104
_reflns_number_total             5311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2112.cif
_cod_data_source_block           I
_cod_database_code               2238521
_cod_database_fobs_code          2238521