7-Bromo-1-(4-chlorophenylsulfanyl)-2-phenylnaphtho[2,1-<i>b</i>]furan
Choi, Hong Dae; Seo, Pil Ja; Kim, Byung Ki; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 66 (2010) o173–; doi:10.1107/S1600536809052945

data_2224547
_publ_section_title
;
 7-Bromo-1-(4-chlorophenylsulfanyl)-2-phenylnaphtho[2,1-<i>b</i>]furan
;
_journal_coeditor_code           BG2314
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o173
_journal_paper_doi               10.1107/S1600536809052945
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H14 Br Cl O S'
_chemical_formula_moiety         'C24 H14 Br Cl O S'
_chemical_formula_sum            'C24 H14 Br Cl O S'
_chemical_formula_weight         465.77
_chemical_name_systematic
;
7-Bromo-1-(4-chlorophenylsulfanyl)-2-phenylnaphtho[2,1-<i>b</i>]furan
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.530(2)
_cell_angle_beta                 99.317(2)
_cell_angle_gamma                90.342(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2479(3)
_cell_length_b                   8.3136(4)
_cell_length_c                   13.9805(6)
_cell_measurement_reflns_used    2528
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.30
_cell_volume                     944.07(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  HELIOS
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16830
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max_lt       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^)+(0.0368P)^2^+0.2823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3912
_reflns_number_total             4364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2314.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               2224547
_cod_database_fobs_code          2224547