(2<i>E</i>)-1-(4-Bromophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Narayana, B.; Mithun, A.; Acta Crystallographica Section E 63 (2007) o3731–o3732; doi:10.1107/S1600536807038147

data_2215110
_publ_section_title
;
 (2<i>E</i>)-1-(4-Bromophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           GW2019
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3731
_journal_page_last               o3732
_journal_paper_doi               10.1107/S1600536807038147
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H13 Br O S'
_chemical_formula_moiety         'C16 H13 Br O S'
_chemical_formula_sum            'C16 H13 Br O S'
_chemical_formula_weight         333.23
_chemical_name_systematic
;
(2E)-1-(4-Bromophenyl)-3-[4-(methylsulfanyl)phenyl]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_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                 90.868(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.729(6)
_cell_length_b                   6.9503(12)
_cell_length_c                   5.8487(10)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.658
_cell_measurement_theta_min      2.416
_cell_volume                     1370.9(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.454
_refine_ls_abs_structure_details 'Flack (1983), with 1949 anomalous pairs'
_refine_ls_abs_structure_Flack   0.016(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.532
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0353
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                1986
_reflns_number_total             2086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2019.cif
_cod_data_source_block           I
_cod_original_cell_volume        1371.0(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2215110
_cod_database_fobs_code          2215110