Crystal structure of (<i>E</i>)-4-methyl-<i>N</i>-{2-[2-(4-nitro-benzyl-idene)hydrazin-1-yl]-2-oxoeth-yl}benzene-sulfonamide <i>N</i>,<i>N</i>-di-methyl-formamide monosolvate.
Purandara, H.; Foro, Sabine; Thimme Gowda, B.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1683–1686; doi:10.1107/S2056989017014669

data_2311477
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-methyl-<i>N</i>-{2-[2-(4-nitro-benzyl-idene)hydrazin-1-yl]-2-oxoeth-yl}benzene-sulfonamide
 <i>N</i>,<i>N</i>-di-methyl-formamide monosolvate.
;
_journal_coeditor_code           RZ5222
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1683
_journal_page_last               1686
_journal_paper_doi               10.1107/S2056989017014669
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H16 N4 O5 S, C3 H7 N O'
_chemical_formula_moiety         'C16 H16 N4 O5 S, C3 H7 N O'
_chemical_formula_sum            'C19 H23 N5 O6 S'
_chemical_formula_weight         449.48
_chemical_name_systematic
'(<i>E</i>)-4-Methyl-<i>N</i>-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamide <i>N</i>,<i>N</i>-dimethylformamide monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                107.609(7)
_cell_angle_beta                 98.954(8)
_cell_angle_gamma                106.505(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3515(9)
_cell_length_b                   10.5778(9)
_cell_length_c                   13.6730(10)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.62
_cell_volume                     1064.57(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur single-crystal X-ray diffractometer with
Sapphire CCD Detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7611
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.637
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.3531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3592
_reflns_number_total             4347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5222sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1064.57(18)
_cod_database_code               2311477
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              70748
_shelx_res_checksum              10231
_shelxl_version_number           2014/6