3-(4-Bromophenyl)-4-[2-(4-nitrophenyl)hydrazinyl]furan-2(5<i>H</i>)-one
Xiao, Zhu-Ping; Yi, Li-Cheng; Li, Jia-Liang; Zhang, Bo; Liao, Mei-Ling; Acta Crystallographica Section E 67 (2011) o3086–; doi:10.1107/S1600536811043947

data_2232308
_publ_section_title
;
 3-(4-Bromophenyl)-4-[2-(4-nitrophenyl)hydrazinyl]furan-2(5<i>H</i>)-one
;
_journal_coeditor_code           HB6467
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3086
_journal_paper_doi               10.1107/S1600536811043947
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H12 Br N3 O4'
_chemical_formula_moiety         'C16 H12 Br N3 O4'
_chemical_formula_sum            'C16 H12 Br N3 O4'
_chemical_formula_weight         390.20
_chemical_name_systematic
;
3-(4-Bromophenyl)-4-[2-(4-nitrophenyl)hydrazinyl]furan-2(5<i>H</i>)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4725(11)
_cell_length_b                   6.7744(5)
_cell_length_c                   31.310(2)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.31
_cell_volume                     3069.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16108
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0432P)^2^+1.6464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2039
_reflns_number_total             3022
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb6467.cif
_cod_data_source_block           I
_cod_original_cell_volume        3069.8(4)
_cod_database_code               2232308
_cod_database_fobs_code          2232308