1-Acetyl-4'-ethyl-2a'-phenyl-2',2a',5',5a'-tetrahydrospiro[1<i>H</i>-indole-3,2'-oxeto[5,4-<i>b</i>]oxazol]-2(3<i>H</i>)-one and 1-acetyl-4',5a'-diphenyl-2',2a',5',5a'-tetrahydrospiro[1<i>H</i>-indole-3,2'-oxeto[5,4-<i>b</i>]oxazol]-2(3<i>H</i>)-one
Anwar Usman; Hoong-Kun Fun; Lei Wang; Yan Zhang; Jian-Hua Xu; Acta Crystallographica Section C 59 (2003) o305–o307; doi:10.1107/S0108270103008680

data_2013334
_publ_section_title
;1-Acetyl-4'-ethyl-2a'-phenyl-2',2a',5',5a'-tetrahydrospiro[1<i>H</i>-indole-3,2'-oxeto[5,4-<i>b</i>]oxazol]-2(3<i>H</i>)-one
 and
 1-acetyl-4',5a'-diphenyl-2',2a',5',5a'-tetrahydrospiro[1<i>H</i>-indole-3,2'-oxeto[5,4-<i>b</i>]oxazol]-2(3<i>H</i>)-one
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o305
_journal_page_last               o307
_journal_paper_doi               10.1107/S0108270103008680
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C21 H18 N2 O4'
_chemical_formula_moiety         'C21 H18 N2 O4'
_chemical_formula_sum            'C21 H18 N2 O4'
_chemical_formula_weight         362.37
_chemical_melting_point          392.0(10)
_chemical_name_systematic
;
1-Acetyl-2a'-phenyl-4'-ethylspiro[indole-3,2'-[2a'H,5a'H]oxeto[5,4-b]oxazol]-
2(1H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.3860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8569(6)
_cell_length_b                   12.4129(6)
_cell_length_c                   12.9849(6)
_cell_measurement_reflns_used    6010
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.28
_cell_volume                     1735.40(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10582
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0644P)^2^+0.7497P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                3439
_reflns_number_total             4238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1612.cif
_cod_data_source_block           I
_cod_original_cell_volume        1735.4(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013334
_cod_database_fobs_code          2013334