Crystal structure of (<i>Z</i>)-<i>N</i>'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4<i>H</i>-pyrazol-4-ylidene)propyl]benzenesulfonohydrazide
He, Chuan-Chuan; Xu, Guan-Cheng; Acta Crystallographica Section E 71 (2015) 487–489; doi:10.1107/S2056989015007094

data_2240684
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-<i>N</i>'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4<i>H</i>-pyrazol-4-ylidene)propyl]benzenesulfonohydrazide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              487
_journal_page_last               489
_journal_paper_doi               10.1107/S2056989015007094
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H20 N4 O3 S'
_chemical_formula_moiety         'C19 H20 N4 O3 S'
_chemical_formula_sum            'C19 H20 N4 O3 S'
_chemical_formula_weight         384.45
_chemical_melting_point          483
_chemical_name_systematic
(<i>Z</i>)-<i>N</i>'-[1-(3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4<i>H</i>-pyrazol-4-ylidene)propyl]benzenesulfonohydrazide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.601(2)
_cell_length_b                   16.954(3)
_cell_length_c                   11.246(2)
_cell_measurement_reflns_used    11125
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     1930.9(7)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2004)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2004)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_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      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       '\w oscillation'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.9585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.262
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.2317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2574
_reflns_number_total             3339
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5112sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1931.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240684
_cod_database_fobs_code          2240684