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_2021325
_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 H16 Br N3 O3 S'
_chemical_formula_moiety         'C16 H16 Br N3 O3 S'
_chemical_formula_sum            'C16 H16 Br N3 O3 S'
_chemical_formula_weight         410.29
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-{2-[2-(4-Bromobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                75.562(8)
_cell_angle_beta                 85.556(9)
_cell_angle_gamma                75.046(8)
_cell_formula_units_Z            2
_cell_length_a                   6.7308(7)
_cell_length_b                   10.3220(10)
_cell_length_c                   13.723(2)
_cell_measurement_reflns_used    3588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.06
_cell_volume                     891.94(19)
_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, 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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.066
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       rod
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.007
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1153P)^2^+0.7752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                2855
_reflns_number_total             3645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3132sup1.cif
_cod_data_source_block           II
_cod_database_code               2021325
_cod_database_fobs_code          2021325
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.668
_shelx_hkl_checksum              53845
_shelx_res_checksum              58989
_shelxl_version_number           2014/6