Crystal structure, Hirshfeld surface and crystal void analysis, inter-molecular inter-action energies, DFT calculations and energy frameworks of 2<i>H</i>-benzo[<i>b</i>][1,4]thia-zin-3(4<i>H</i>)-one 1,1-dioxide.
Irrou, Ezaddine; Ait Elmachkouri, Younesse; Mazzah, Ahmed; Hökelek, Tuncer; Haoudi, Amal; Mague, Joel T.; Taha, Mohamed Labd; Sebbar, Nada Kheira; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1037–1043; doi:10.1107/S205698902300868X

data_2022917
_publ_section_title
;
 Crystal structure, Hirshfeld surface and crystal void analysis,
 inter-molecular inter-action energies, DFT calculations and energy
 frameworks of 2<i>H</i>-benzo[<i>b</i>][1,4]thia-zin-3(4<i>H</i>)-one
 1,1-dioxide.
;
_journal_coeditor_code           WM5698
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1037
_journal_page_last               1043
_journal_paper_doi               10.1107/S205698902300868X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C8 H7 N O3 S'
_chemical_formula_moiety         'C8 H7 N O3 S'
_chemical_formula_sum            'C8 H7 N O3 S'
_chemical_formula_weight         197.21
_chemical_name_common
;
2,4-Dihydro-1\l^6^,4-benzothiazine-1,1,3-trione
;
_chemical_name_systematic
;
2<i>H</i>-Benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one 1,1-dioxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 97.584(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2179(6)
_cell_length_b                   9.5043(8)
_cell_length_c                   11.9945(9)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      36.3543
_cell_measurement_theta_min      2.8471
_cell_volume                     815.64(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47688
_diffrn_reflns_theta_full        36.400
_diffrn_reflns_theta_max         36.442
_diffrn_reflns_theta_min         3.564
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.2724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3739
_reflns_number_total             3957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5698sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022917.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022917
_cod_database_fobs_code          2022917
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              13640
_shelx_res_checksum              12631