3,3'-(Phenyl-methyl-ene)bis-(1-ethyl-3,4-di-hydro-1<i>H</i>-2,1-benzo-thia-zine-2,2,4-trione): single-crystal X-ray diffraction study, quantum-chemical calculations and Hirshfeld surface analysis.
Shyshkina, Mariia O.; Lega, Dmitry A.; Shemchuk, Liudmyla M.; Starchikova, Irina L.; Shemchuk, Leonid A.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 349–355; doi:10.1107/S2056989023002505

data_2022721
_publ_section_title
;
 3,3'-(Phenyl-methyl-ene)bis-(1-ethyl-3,4-di-hydro-1<i>H</i>-2,1-benzo-thia-zine-2,2,4-trione):
 single-crystal X-ray diffraction study, quantum-chemical calculations and
 Hirshfeld surface analysis.
;
_journal_coeditor_code           EX2067
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              349
_journal_page_last               355
_journal_paper_doi               10.1107/S2056989023002505
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C27 H26 N2 O6 S2'
_chemical_formula_moiety         'C27 H26 N2 O6 S2'
_chemical_formula_sum            'C27 H26 N2 O6 S2'
_chemical_formula_weight         538.62
_chemical_name_systematic
3,3'-(Phenylmethylene)bis(1-ethyl-3,4-dihydro-1<i>H</i>-2,1-benzothiazine-2,2,4-trione)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.613(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7125(4)
_cell_length_b                   18.4040(6)
_cell_length_c                   12.8601(5)
_cell_measurement_reflns_used    3809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8050
_cell_measurement_theta_min      3.6020
_cell_volume                     2627.09(17)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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_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 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18007
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0785P)^2^+0.6422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                3493
_reflns_number_total             4617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2067sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022721.cif.'
_cod_database_code               2022721
_cod_database_fobs_code          2022721
_shelx_hkl_checksum              29502
_shelx_res_checksum              38578