7-Bromo-1-(4-fluorophenylsulfonyl)-2-methylnaphtho[2,1-<i>b</i>]furan
Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 67 (2011) o280–; doi:10.1107/S160053681005436X

data_2229201
_publ_section_title
;
 7-Bromo-1-(4-fluorophenylsulfonyl)-2-methylnaphtho[2,1-<i>b</i>]furan
;
_journal_coeditor_code           RK2255
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o280
_journal_paper_doi               10.1107/S160053681005436X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H12 Br F O3 S'
_chemical_formula_moiety         'C19 H12 Br F O3 S'
_chemical_formula_sum            'C19 H12 Br F O3 S'
_chemical_formula_weight         419.26
_chemical_melting_point_gt       485
_chemical_melting_point_lt       486
_chemical_name_systematic
;
7-Bromo-1-(4-fluorophenylsulfonyl)-2-methylnaphtho[2,1-<i>b</i>]furan
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0415(2)
_cell_length_b                   8.15790(10)
_cell_length_c                   17.4578(3)
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.42
_cell_volume                     1653.96(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics
'<i>ORTEP-3</i> (Farrugia, 1997) and <i>DIAMOND</i> (Brandenburg, 1998)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'graphite multilayer'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14803
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0385P)^2^+0.6504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3026
_reflns_number_total             3803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2255.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229201
_cod_database_fobs_code          2229201