3,4-Dibromo-2,5-dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole
Kanchanadevi, J.; Anbalagan, G.; Sureshbabu, R.; Mohanakrishnan, A. K.; Manivannan, V.; Acta Crystallographica Section E 67 (2011) o2224–; doi:10.1107/S1600536811030443

data_2231404
_publ_section_title
;
 3,4-Dibromo-2,5-dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole
;
_journal_coeditor_code           BT5579
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2224
_journal_paper_doi               10.1107/S1600536811030443
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H11 Br2 N O2 S'
_chemical_formula_moiety         'C12 H11 Br2 N O2 S'
_chemical_formula_sum            'C12 H11 Br2 N O2 S'
_chemical_formula_weight         393.10
_chemical_name_systematic
;
3,4-Dibromo-2,5-dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6248(4)
_cell_length_b                   9.7172(6)
_cell_length_c                   21.2083(11)
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      1.98
_cell_volume                     1365.27(14)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9255
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.92
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    6.083
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.917
_refine_ls_abs_structure_details 'Flack (1983), 1460 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2735
_reflns_number_total             3491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5579.cif
_cod_data_source_block           global
_cod_database_code               2231404