Ethyl (3<i>E</i>)-3-[2-(4-bromophenylsulfonyl)hydrazin-1-ylidene]butanoate
Murtaza, Shahzad; Kausar, Naghmana; Abbas, Aadil; Tahir, M. Nawaz; Zulfiqar, Muhammad; Acta Crystallographica Section E 68 (2012) o1616–; doi:10.1107/S1600536812019265

data_2235028
_publ_section_title
;
 Ethyl
 (3<i>E</i>)-3-[2-(4-bromophenylsulfonyl)hydrazin-1-ylidene]butanoate
;
_journal_coeditor_code           HB6771
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1616
_journal_paper_doi               10.1107/S1600536812019265
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H15 Br N2 O4 S'
_chemical_formula_moiety         'C12 H15 Br N2 O4 S'
_chemical_formula_sum            'C12 H15 Br N2 O4 S'
_chemical_formula_weight         363.23
_chemical_name_systematic
;
Ethyl (3<i>E</i>)-3-[2-(4-bromophenylsulfonyl)hydrazin-1-ylidene]butanoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.4570(10)
_cell_angle_beta                 72.163(2)
_cell_angle_gamma                73.9810(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0550(3)
_cell_length_b                   11.9763(4)
_cell_length_c                   13.1146(3)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.99
_cell_volume                     1571.92(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.80
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22120
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.107
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0612P)^2^+1.5738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                4293
_reflns_number_total             6096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6771.cif
_cod_data_source_block           I
_cod_database_code               2235028
_cod_database_fobs_code          2235028