3-[6-(2-Chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl]propanenitrile
Abdullah Aydın; Mehmet Akkurt; Tijen Önkol; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) o5933–o5934; doi:10.1107/S1600536806050616

data_2211525
_publ_section_title
3-[6-(2-Chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl]propanenitrile
_journal_coeditor_code           LH2255
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5933
_journal_page_last               o5934
_journal_paper_doi               10.1107/S1600536806050616
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H11 Cl N2 O2 S'
_chemical_formula_moiety         'C17 H11 Cl N2 O2 S'
_chemical_formula_sum            'C17 H11 Cl N2 O2 S'
_chemical_formula_weight         342.80
_chemical_name_systematic
;
3-[6-(2-Chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl]propanenitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.724(6)
_cell_angle_beta                 91.659(6)
_cell_angle_gamma                93.257(6)
_cell_formula_units_Z            4
_cell_length_a                   7.0890(10)
_cell_length_b                   8.5220(10)
_cell_length_c                   26.042(2)
_cell_measurement_reflns_used    20093
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.58
_cell_volume                     1555.4(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24878
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2842
_reflns_number_total             5906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2255.cif
_cod_data_source_block           I
_cod_database_code               2211525
_cod_database_fobs_code          2211525