(1,3-Benzothiazol-2-yl)[1-(2-chlorobenzyl)imidazolidin-2-ylidene]amine
Sema Öztürk Yıldırım; Mehmet Akkurt; Osman Danışman; Memet Şekerci; H.-K. Fun; Acta Crystallographica Section E 62 (2006) o3812–o3813; doi:10.1107/S1600536806030959

data_2210333
_publ_section_title
;
 (1,3-Benzothiazol-2-yl)[1-(2-chlorobenzyl)imidazolidin-2-ylidene]amine
;
_journal_coeditor_code           NC2020
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3812
_journal_page_last               o3813
_journal_paper_doi               10.1107/S1600536806030959
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H15 Cl N4 S'
_chemical_formula_moiety         'C17 H15 Cl N4 S'
_chemical_formula_sum            'C17 H15 Cl N4 S'
_chemical_formula_weight         342.85
_chemical_name_systematic
;
(1,3-Benzothiazol-2-yl)[1-(2-chlorobenzyl)imidazolidin-2-ylidene]amine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.5720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0595(3)
_cell_length_b                   10.6269(2)
_cell_length_c                   15.0647(2)
_cell_measurement_reflns_used    6246
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      2.17
_cell_volume                     3183.34(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'Win GX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34371
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        35.09
_diffrn_reflns_theta_max         35.09
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.440
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+1.0812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                4725
_reflns_number_total             7012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2020.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210333
_cod_database_fobs_code          2210333