(2<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
Mohamed, Shaaban K.; Akkurt, Mehmet; Kariuki, Benson M.; Ali, Ali M.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o52–o53; doi:10.1107/S1600536813033266

data_2239128
_publ_section_title
;
 (2<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
;
_journal_coeditor_code           TK5279
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o52
_journal_page_last               o53
_journal_paper_doi               10.1107/S1600536813033266
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H11 N3 S'
_chemical_formula_moiety         'C12 H11 N3 S'
_chemical_formula_sum            'C12 H11 N3 S'
_chemical_formula_weight         229.31
_chemical_name_systematic
;
(2<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 112.947(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3785(2)
_cell_length_b                   20.1801(4)
_cell_length_c                   8.2706(2)
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.72
_cell_measurement_theta_min      4.38
_cell_volume                     1134.03(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2013)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2013)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4062
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        72.72
_diffrn_reflns_theta_max         72.72
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.8184
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2013)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.1211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                1971
_reflns_number_total             2195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5279sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239128
_cod_database_fobs_code          2239128