Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-<i>N</i>'-[4-(piperidin-1-yl)benzylidene]arylsulfonohydrazides
Pai, Nikhila; Foro, Sabine; Gowda, B. Thimme; Acta Crystallographica Section E 74 (2018) 1826–1832; doi:10.1107/S2056989018016237

data_2242755
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-<i>N</i>'-[4-(piperidin-1-yl)benzylidene]arylsulfonohydrazides
;
_journal_coeditor_code           TX2009
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1826
_journal_page_last               1832
_journal_paper_doi               10.1107/S2056989018016237
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C19 H23 N3 O2 S'
_chemical_formula_sum            'C19 H23 N3 O2 S'
_chemical_formula_weight         357.46
_chemical_name_systematic
(<i>E</i>)-4-Methyl-<i>N</i>'-[4-(piperidin-1-yl)benzylidene]benzenesulfonohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.442(2)
_cell_length_b                   5.3250(4)
_cell_length_c                   19.412(2)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.61
_cell_volume                     1866.5(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
;
PLATON (Spek, 2003)
;
_computing_publication_material
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2013/1</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire CCD
;
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6735
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.617
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0561P)^2^+0.7083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                2166
_reflns_number_total             3422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2009sup1.cif
_cod_data_source_block           II
_cod_database_code               2242755
_cod_database_fobs_code          2242755
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              68869
_shelx_res_checksum              96245
_shelxl_version_number           2014/6