1'-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,3'-indolin]-2'-one
Fun, Hoong-Kun; Goh, Jia Hao; Liu, Yang; Zhang, Yan; Acta Crystallographica Section E 66 (2010) o2257–o2258; doi:10.1107/S1600536810031016

data_2227493
_publ_section_title
;
 1'-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,3'-indolin]-2'-one
;
_journal_coeditor_code           HB5595
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2257
_journal_page_last               o2258
_journal_paper_doi               10.1107/S1600536810031016
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H14 N2 O3 S'
_chemical_formula_moiety         'C19 H14 N2 O3 S'
_chemical_formula_sum            'C19 H14 N2 O3 S'
_chemical_formula_weight         350.38
_chemical_name_systematic
;
1'-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene-
7,3'-indolin]-2'-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.502(3)
_cell_angle_beta                 91.163(3)
_cell_angle_gamma                100.200(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5054(3)
_cell_length_b                   9.4936(3)
_cell_length_c                   11.6359(4)
_cell_measurement_reflns_used    2361
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.52
_cell_volume                     791.79(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10748
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0437P)^2^+0.6382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2548
_reflns_number_total             3627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5595.cif
_cod_data_source_block           I
_cod_database_code               2227493
_cod_database_fobs_code          2227493