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_2013335
_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          'C25 H18 N2 O4'
_chemical_formula_moiety         'C25 H18 N2 O4'
_chemical_formula_sum            'C25 H18 N2 O4'
_chemical_formula_weight         410.41
_chemical_melting_point          426.0(10)
_chemical_name_systematic
;
1-Acetyl-4',5a'-diphenylspiro[indole-3,2'-(2'H,5'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                 94.515(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7908(10)
_cell_length_b                   8.7717(7)
_cell_length_c                   17.8346(13)
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.82
_cell_volume                     1994.8(3)
_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      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0375P)^2^+1.5031P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                2826
_reflns_number_total             3505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1612.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013335
_cod_database_fobs_code          2013335