Crystal structure and Hirshfeld surface analysis of 5-oxo-7-phenyl-2-(phenyl-amino)-1<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyridine-6,8-dicarbo-nitrile dimethyl sulfoxide monosolvate.
Naghiyev, Farid N.; Khrustalev, Victor N.; Mamedov, Huseyn M.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 567–570; doi:10.1107/S2056989023004383

data_2022774
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 5-oxo-7-phenyl-2-(phenyl-amino)-1<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyridine-6,8-dicarbo-nitrile
 dimethyl sulfoxide monosolvate.
;
_journal_coeditor_code           TX2068
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              567
_journal_page_last               570
_journal_paper_doi               10.1107/S2056989023004383
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C20 H12 N6 O, C2 H6 O S'
_chemical_formula_moiety         'C20 H12 N6 O, C2 H6 O S'
_chemical_formula_sum            'C22 H18 N6 O2 S'
_chemical_formula_weight         430.48
_chemical_name_systematic
'5-Oxo-7-phenyl-2-(phenylamino)-1<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyridine-6,8-dicarbonitrile dimethyl sulfoxide 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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                100.9305(10)
_cell_angle_beta                 105.3054(11)
_cell_angle_gamma                112.6790(12)
_cell_formula_units_Z            2
_cell_length_a                   9.87885(12)
_cell_length_b                   10.46018(13)
_cell_length_c                   11.48307(12)
_cell_measurement_reflns_used    15870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.3
_cell_measurement_theta_min      4.8
_cell_volume                     997.81(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22299
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.446
_diffrn_reflns_theta_min         4.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.508
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0554P)^2^+0.554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                4124
_reflns_number_total             4314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2068sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022774.cif.'
_cod_original_cell_volume        997.81(2)
_cod_database_code               2022774
_cod_database_fobs_code          2022774
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.820
_shelx_hkl_checksum              87576
_shelx_res_checksum              13775
_shelxl_version_number           .2013