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_2242754
_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         'C18 H21 N3 O2 S'
_chemical_formula_sum            'C18 H21 N3 O2 S'
_chemical_formula_weight         343.44
_chemical_name_systematic
;
(<i>E</i>)-<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                 105.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.221(2)
_cell_length_b                   5.4270(7)
_cell_length_c                   17.143(2)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.80
_cell_volume                     1723.6(4)
_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  0.0194
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6052
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.833
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.7956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2475
_reflns_number_total             3164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2009sup1.cif
_cod_data_source_block           I
_cod_database_code               2242754
_cod_database_fobs_code          2242754
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              83599
_shelx_res_checksum              28896
_shelxl_version_number           2014/6