2,3-Dibromo-3-(2-bromophenyl)-1-(3-phenylsydnon-4-yl)propan-1-one
Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna; Acta Crystallographica Section E 66 (2010) o3094–; doi:10.1107/S1600536810044776

data_2228343
_publ_section_title
;
 2,3-Dibromo-3-(2-bromophenyl)-1-(3-phenylsydnon-4-yl)propan-1-one
;
_journal_coeditor_code           HB5718
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3094
_journal_paper_doi               10.1107/S1600536810044776
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H11 Br3 N2 O3'
_chemical_formula_moiety         'C17 H11 Br3 N2 O3'
_chemical_formula_sum            'C17 H11 Br3 N2 O3'
_chemical_formula_weight         531.01
_chemical_name_common
;
2,3-Dibromo-3-(2-bromophenyl)-1-(3-phenylsydnon-4-yl)propan-1-one
;
_chemical_name_systematic
;
2,3-Dibromo-3-(2-bromophenyl)-1-(5-oxido-3-phenyl-1,2,3-oxadiazol-3-
ium-4-yl)propan-1-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.0105(16)
_cell_length_b                   7.2271(4)
_cell_length_c                   17.7209(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.36
_cell_volume                     3626.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44623
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.694
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.934
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                5223
_reflns_number_total             6547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5718.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228343
_cod_database_fobs_code          2228343