Crystal structures of three <i>N</i>-acylhydrazone isomers
Purandara, H.; Foro, Sabine; Thimme Gowda, B.; Acta Crystallographica Section E 77 (2021) 780–784; doi:10.1107/S2056989021006885

data_2243864
_publ_section_title
;
 Crystal structures of three <i>N</i>-acylhydrazone isomers
;
_journal_coeditor_code           MW2177
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              780
_journal_page_last               784
_journal_paper_doi               10.1107/S2056989021006885
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C15 H13 Cl2 N3 O3 S'
_chemical_formula_moiety         'C15 H13 Cl2 N3 O3 S'
_chemical_formula_sum            'C15 H13 Cl2 N3 O3 S'
_chemical_formula_weight         386.24
_chemical_name_systematic
(<i>E</i>)-4-Chloro-<i>N</i>-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}benzenesulfonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           <i>SHELXL2014/6</i>
_cell_angle_alpha                67.220(10)
_cell_angle_beta                 66.800(10)
_cell_angle_gamma                86.320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4910(10)
_cell_length_b                   9.9760(10)
_cell_length_c                   10.4460(10)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.55
_cell_volume                     833.59(18)
_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, 2020)
;
_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 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Sapphire CCD
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.548
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED, Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0148P)^2^+1.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2688
_reflns_number_total             3354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2177sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        833.59(17)
_cod_database_code               2243864
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              14047
_shelx_res_checksum              78389
_shelxl_version_number           2014/6
_cod_database_fobs_code 2243864