5-Chlorobenzothiazole-2-spiro-3'-indolin-2'-one
Akkurt, Mehmet; Karaca, Selvi; Ermut, Görkem; Karalı, Nilgün; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o399–o400; doi:10.1107/S1600536810001285

data_2225019
_publ_section_title
;
 5-Chlorobenzothiazole-2-spiro-3'-indolin-2'-one
;
_journal_coeditor_code           IM2170
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o399
_journal_page_last               o400
_journal_paper_doi               10.1107/S1600536810001285
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H9 Cl N2 O S'
_chemical_formula_moiety         'C14 H9 Cl N2 O S'
_chemical_formula_sum            'C14 H9 Cl N2 O S'
_chemical_formula_weight         288.75
_chemical_name_systematic
;
5-Chlorobenzothiazole-2-spiro-3'-indolin-2'-one
;
_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                 97.051(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8421(6)
_cell_length_b                   9.1159(3)
_cell_length_c                   22.1553(9)
_cell_measurement_reflns_used    33214
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      1.60
_cell_volume                     2574.05(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23976
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.770
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0445P)^2^+0.0864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3987
_reflns_number_total             5271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2170.cif
_cod_data_source_block           I
_cod_original_cell_volume        2574.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225019
_cod_database_fobs_code          2225019