2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis
Shyshkina, Mariia O.; Lega, Dmitry A.; Goryachiy, Volodymyr D.; Shemchuk, Ludmila M.; Levashov, Dmitriy V.; Shemchuk, Leonid A.; Acta Crystallographica Section E 77 (2021) 294–297; doi:10.1107/S2056989021002085

data_2243759
_publ_section_title
;
 2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile:
 single-crystal X-ray diffraction study and Hirshfeld surface analysis
;
_journal_coeditor_code           WM5596
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              294
_journal_page_last               297
_journal_paper_doi               10.1107/S2056989021002085
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C22 H22 Cl N3 O4 S'
_chemical_formula_moiety         'C22 H22 Cl N3 O4 S'
_chemical_formula_sum            'C22 H22 Cl N3 O4 S'
_chemical_formula_weight         459.93
_chemical_name_systematic
2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                91.351(4)
_cell_angle_beta                 101.065(5)
_cell_angle_gamma                97.235(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6739(5)
_cell_length_b                   10.5490(5)
_cell_length_c                   12.4021(8)
_cell_measurement_reflns_used    2322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.785
_cell_measurement_theta_min      3.553
_cell_volume                     1103.51(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.391
_diffrn_reflns_theta_min         3.149
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.724
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1119P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                3942
_reflns_number_total             6933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5596sup1.cif
_cod_data_source_block           I
_cod_database_code               2243759
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              20042
_shelx_res_checksum              82398
_cod_database_fobs_code 2243759