2,3-Dibromo-3-(5-nitro-2-furyl)-1-(4-nitrophenyl)propan-1-one
Fun, Hoong-Kun; Quah, Ching Kheng; Shetty, Shobhitha; Kalluraya, Balakrishna; Acta Crystallographica Section E 66 (2010) o3128–; doi:10.1107/S1600536810044971

data_2228307
_publ_section_title
;
 2,3-Dibromo-3-(5-nitro-2-furyl)-1-(4-nitrophenyl)propan-1-one
;
_journal_coeditor_code           FJ2362
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3128
_journal_paper_doi               10.1107/S1600536810044971
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H8 Br2 N2 O6'
_chemical_formula_moiety         'C13 H8 Br2 N2 O6'
_chemical_formula_sum            'C13 H8 Br2 N2 O6'
_chemical_formula_weight         448.03
_chemical_name_systematic
;
2,3-Dibromo-3-(5-nitro-2-furyl)-1-(4-nitrophenyl)propan-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.2820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1902(2)
_cell_length_b                   12.2006(2)
_cell_length_c                   9.9761(2)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.65
_cell_volume                     1474.81(5)
_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
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22940
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.530
_exptl_absorpt_correction_T_max  0.2905
_exptl_absorpt_correction_T_min  0.1762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.297
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.6835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4546
_reflns_number_total             5315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228307
_cod_database_fobs_code          2228307