Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-chloro-<i>N</i>-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamide <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Purandara, H.; Foro, S.; Thimme Gowda, B.; Acta Crystallographica Section E 74 (2018) 394–399; doi:10.1107/S205698901800292X

data_2242399
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-4-chloro-<i>N</i>-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamide
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           RZ5227
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              394
_journal_page_last               399
_journal_paper_doi               10.1107/S205698901800292X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C15 H13 Cl N4 O5 S, C3 H7 N O'
_chemical_formula_moiety         'C15 H13 Cl N4 O5 S, C3 H7 N O'
_chemical_formula_sum            'C18 H20 Cl N5 O6 S'
_chemical_formula_weight         469.90
_chemical_name_systematic
;(<i>E</i>)-4-Chloro-<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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                108.150(10)
_cell_angle_beta                 98.360(10)
_cell_angle_gamma                105.070(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2400(10)
_cell_length_b                   10.6310(10)
_cell_length_c                   13.720(2)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.64
_cell_volume                     1068.7(3)
_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
;
<i>Mercury</i> (Macrae <i>et al</i>., 2008) and PLATON (Spek,
2015)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur 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  0.0269
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.642
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+3.0287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                2623
_reflns_number_total             3847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5227sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1068.7(2)
_cod_database_code               2242399
_cod_database_fobs_code          2242399
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              63054
_shelx_res_checksum              74690
_shelxl_version_number           2014/6