5'-Chlorospiro[1,3-dioxolane-2,3'-indolin]-2'-one: a potential anticonvulsant
De, Amitabha; Acta Crystallographica Section E 64 (2008) o562–; doi:10.1107/S160053680800336X

data_2217755
_publ_section_title
;
 5'-Chlorospiro[1,3-dioxolane-2,3'-indolin]-2'-one: a potential
 anticonvulsant
;
_journal_coeditor_code           ER2049
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o562
_journal_paper_doi               10.1107/S160053680800336X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H8 Cl N O3'
_chemical_formula_moiety         'C10 H8 Cl N O3'
_chemical_formula_sum            'C10 H8 Cl N O3'
_chemical_formula_weight         225.62
_chemical_melting_point          460
_chemical_name_systematic
;
5'-Chlorospiro[1,3-dioxolane-2,3'-indolin]-2'-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.855(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.266(2)
_cell_length_b                   7.3600(10)
_cell_length_c                   14.8210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.23
_cell_volume                     1990.0(4)
_computing_cell_refinement
'AFC-4 Diffractometer Control Software (Rigaku, 1997)'
_computing_data_collection
'AFC-4 Diffractometer Control Software (Rigaku, 1997)'
_computing_data_reduction
'AFC-4 Diffractometer Control Software (Rigaku, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Rigaku AFC-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2479
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      1.498
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.832
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_restrained_S_obs      0.802
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+2.6179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                1591
_reflns_number_total             2297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               2217755
_cod_database_fobs_code          2217755