Two <i>N</i>-{[4-(3-aryl-4-sydnonylideneamino)-5-sulfanylidene-1<i>H</i>-1,2,4-triazol-3-yl]methyl}benzamides as disordered ethanol monosolvates
Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Kadambar, Anish Kumar; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher; Acta Crystallographica Section E 76 (2020) 1057–1061; doi:10.1107/S2056989020007483

data_2243432
_publ_section_title
;
 Two
 <i>N</i>-{[4-(3-aryl-4-sydnonylideneamino)-5-sulfanylidene-1<i>H</i>-1,2,4-triazol-3-yl]methyl}benzamides
 as disordered ethanol monosolvates
;
_journal_coeditor_code           WM5563
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1057
_journal_page_last               1061
_journal_paper_doi               10.1107/S2056989020007483
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C20 H17 N7 O3 S, C2 H6 O'
_chemical_formula_sum            'C22 H23 N7 O4 S'
_chemical_formula_weight         481.53
_chemical_name_systematic
'<i>N</i>-({4-[3-(4-Methylphenyl)-4-sydnonylideneamino]-5-sulfanylidene-1<i>H</i>-1,2,4-triazol-3-yl}methyl)benzamide ethanol monosolvate'
_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     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                70.244(6)
_cell_angle_beta                 76.086(7)
_cell_angle_gamma                84.058(6)
_cell_formula_units_Z            2
_cell_length_a                   8.5631(5)
_cell_length_b                   11.1242(8)
_cell_length_c                   13.5632(9)
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.955
_cell_measurement_theta_min      2.631
_cell_volume                     1179.92(15)
_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
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
with Sapphire CCD
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8056
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.050
_diffrn_reflns_theta_min         2.631
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0283P)^2^+0.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2828
_reflns_number_total             4670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5563sup1.cif
_cod_data_source_block           II
_cod_database_code               2243432
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              21229
_shelx_res_checksum              33266
_shelxl_version_number           2.014
_cod_database_fobs_code 2243432