Comparison of the crystal structures and Hirshfeld surface analysis of five <i>N</i>-(4-methylbenzenesulfonyl)glycine hydrazone derivatives
Purandara, H.; Foro, Sabine; Thimme Gowda, B.; Acta Crystallographica Section C 74 (2018) 1553–1560; doi:10.1107/S2053229618014420

data_2021324
_publ_section_title
;
 Comparison of the crystal structures and Hirshfeld surface analysis of
 five <i>N</i>-(4-methylbenzenesulfonyl)glycine hydrazone derivatives
;
_journal_coeditor_code           CU3132
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1553
_journal_page_last               1560
_journal_paper_doi               10.1107/S2053229618014420
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H17 N3 O3 S'
_chemical_formula_moiety         'C16 H17 N3 O3 S'
_chemical_formula_sum            'C16 H17 N3 O3 S'
_chemical_formula_weight         331.38
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-{2-[2-(Benzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90.00
_cell_angle_beta                 97.100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.764(2)
_cell_length_b                   6.6904(6)
_cell_length_c                   24.174(3)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.53
_cell_volume                     3332.5(6)
_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
;
SHELXS97 and SHELXTL (Sheldrick, 2008), Mercury (Macrae <i>et al.</i>,
2008) and
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur single crystal X-ray diffractometer
with Sapphire CCD detector
;
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6193
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.761
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+6.2303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2266
_reflns_number_total             3366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3132sup1.cif
_cod_data_source_block           I
_cod_database_code               2021324
_cod_database_fobs_code          2021324
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              89514
_shelx_res_checksum              56913
_shelxl_version_number           2014/6