Crystal structure of (<i>E</i>)-<i>N</i>-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide monohydrate
Purandara, H.; Foro, Sabine; Gowda, B. Thimme; Acta Crystallographica Section E 71 (2015) 602–605; doi:10.1107/S2056989015008506

data_2240687
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide
 monohydrate
;
_journal_coeditor_code           SU5128
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              602
_journal_page_last               605
_journal_paper_doi               10.1107/S2056989015008506
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H16 Cl N3 O3 S, H2 O'
_chemical_formula_moiety         'C16 H16 Cl N3 O3 S, H2 O'
_chemical_formula_sum            'C16 H18 Cl N3 O4 S'
_chemical_formula_weight         383.84
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>-{2-[2-(3-Chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-\
methylbenzenesulfonamide monohydrate
;
_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                 115.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5760(10)
_cell_length_b                   12.769(2)
_cell_length_c                   12.4810(10)
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      3.05
_cell_volume                     1807.8(4)
_computing_cell_refinement
;
CrysAlis CCD (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)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Sapphire CCD detector
;
_diffrn_measurement_method       '\w scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11031
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.8977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                2408
_reflns_number_total             3307
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5128sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1807.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240687
_cod_database_fobs_code          2240687