<i>N</i>'-[(4<i>Z</i>)-1-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)hexyl]benzenesulfonohydrazide
Ukwueze, Nkechinyere N.; Ukoha, Pius O.; Ujam, Oguejiofo T.; Asegbeloyin, Jonnie N.; Groutso, Tania; Acta Crystallographica Section E 70 (2014) o730–o731; doi:10.1107/S1600536814012045

data_2239610
_publ_section_title
;
 <i>N</i>'-[(4<i>Z</i>)-1-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)hexyl]benzenesulfonohydrazide
;
_journal_coeditor_code           NR2051
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o730
_journal_page_last               o731
_journal_paper_doi               10.1107/S1600536814012045
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H26 N4 O3 S'
_chemical_formula_moiety         'C22 H26 N4 O3 S'
_chemical_formula_sum            'C22 H26 N4 O3 S'
_chemical_formula_weight         426.53
_chemical_name_systematic
<i>N</i>'-[(4<i>Z</i>)-1-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)hexyl]benzenesulfonohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.302(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8672(8)
_cell_length_b                   14.0435(10)
_cell_length_c                   14.3584(10)
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2123.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      99(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25355
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.769
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.5899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                4185
_reflns_number_total             4980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nr2051sup1.cif
_cod_data_source_block           I
_cod_database_code               2239610
_cod_database_fobs_code          2239610
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              51901
_shelx_res_checksum              85539
_shelxl_version_number           .2013