5'-Amino-2-oxo-2',3'-dihydrospiro[indoline-3,7'-thieno[3,2-<i>b</i>]pyran]-6'-carbonitrile 1',1'-dioxide
Shen, Shi-De; Feng, Xiao-Dong; Yang, Wei-Hua; Yao, Chang-Sheng; Acta Crystallographica Section E 66 (2010) o2448–; doi:10.1107/S1600536810032861

data_2227310
_publ_section_title
;
 5'-Amino-2-oxo-2',3'-dihydrospiro[indoline-3,7'-thieno[3,2-<i>b</i>]pyran]-6'-carbonitrile
 1',1'-dioxide
;
_journal_coeditor_code           CI5148
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2448
_journal_paper_doi               10.1107/S1600536810032861
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H11 N3 O4 S'
_chemical_formula_moiety         'C15 H11 N3 O4 S'
_chemical_formula_sum            'C15 H11 N3 O4 S'
_chemical_formula_weight         329.33
_chemical_name_systematic
;
5'-Amino-2-oxo-2',3'-dihydrospiro[indoline-3,7'-thieno[3,2-<i>b</i>]pyran]-6'-
carbonitrile 1',1'-dioxide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.611(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.669(4)
_cell_length_b                   8.1760(14)
_cell_length_c                   12.229(2)
_cell_measurement_reflns_used    6345
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      33.40
_cell_measurement_theta_min      1.40
_cell_volume                     2830.7(8)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku/MSC, 2009)'
_computing_data_collection       'CrystalClear-SM Expert (Rigaku/MSC, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku/MSC, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19659
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear-SM Expert; Rigaku/MSC, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0595P)^2^+0.5864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                3670
_reflns_number_total             4149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5148.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227310
_cod_database_fobs_code          2227310