Crystal structure of 1-amino-3-(4-chloro-phen-yl)-2-cyano-3<i>H</i>-benzo[4,5]thia-zolo[3,2-<i>a</i>]pyridine-4-carboxamide.
Metwally, Nadia H.; Elgemeie, Galal H.; Abd Al-Latif, El-Shimaa S M; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 279–283; doi:10.1107/S2056989025001562

data_2312831
_publ_section_title
;
 Crystal structure of
 1-amino-3-(4-chloro-phen-yl)-2-cyano-3<i>H</i>-benzo[4,5]thia-zolo[3,2-<i>a</i>]pyridine-4-carboxamide.
;
_journal_coeditor_code           YZ2064
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              279
_journal_page_last               283
_journal_paper_doi               10.1107/S2056989025001562
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C19 H13 Cl N4 O S'
_chemical_formula_moiety         'C19 H13 Cl N4 O S'
_chemical_formula_sum            'C19 H13 Cl N4 O S'
_chemical_formula_weight         380.84
_chemical_name_systematic
1-Amino-3-(4-chlorophenyl)-2-cyano-3<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyridine-4-carboxamide
_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     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                83.0139(14)
_cell_angle_beta                 73.4998(16)
_cell_angle_gamma                71.4982(16)
_cell_formula_units_Z            2
_cell_length_a                   9.12784(17)
_cell_length_b                   9.29662(17)
_cell_length_c                   10.85172(19)
_cell_measurement_reflns_used    73214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.0840
_cell_measurement_theta_min      2.2860
_cell_volume                     836.80(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.123a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.123a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.123a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            138480
_diffrn_reflns_theta_full        44.500
_diffrn_reflns_theta_max         45.043
_diffrn_reflns_theta_min         2.312
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         13768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0528P)^2^+0.0873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                11364
_reflns_number_total             13768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2064.cif
_cod_data_source_block           I
_cod_database_code               2312831
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              59104
_shelx_res_checksum              9366