Crystal structure of 2-(benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile
Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Gad, Nagwa M.; Jones, Peter G.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022002572

data_2244049
_publ_section_title
;
 Crystal structure of
 2-(benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile
;
_journal_coeditor_code           EX2055
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022002572
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C14 H14 N2 S3'
_chemical_formula_moiety         'C14 H14 N2 S3'
_chemical_formula_sum            'C14 H14 N2 S3'
_chemical_formula_weight         306.45
_chemical_name_systematic
;
2-(Benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0771(3)
_cell_length_b                   16.0292(5)
_cell_length_c                   17.8768(6)
_cell_measurement_reflns_used    10579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2990
_cell_measurement_theta_min      2.6320
_cell_volume                     2887.60(16)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58593
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         31.207
_diffrn_reflns_theta_min         2.279
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0318P)^2^+1.3474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3679
_reflns_number_total             4475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2055sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2887.58(16)
_cod_database_code               2244049
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.929
_shelx_hkl_checksum              36634
_shelx_res_checksum              51427
_cod_database_fobs_code 2244049