1-(4-Methoxyphenyl)-7-phenyl-3-(phenylselenylmethyl)perhydroisoxazolo[2',3':1,2]pyrrolo[3,4-<i>b</i>]azetidine-6-spiro-2'-chroman-2,4'-dione
Kamala, E. Theboral Sugi; Nirmala, S.; Sudha, L.; Arumugam, N.; Raghunathan, R.; Acta Crystallographica Section E 64 (2008) o851–o852; doi:10.1107/S1600536808008829

data_2218074
_publ_section_title
1-(4-Methoxyphenyl)-7-phenyl-3-(phenylselenylmethyl)perhydroisoxazolo[2',3':1,2]pyrrolo[3,4-<i>b</i>]azetidine-6-spiro-2'-chroman-2,4'-dione
_journal_coeditor_code           CI2571
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o851
_journal_page_last               o852
_journal_paper_doi               10.1107/S1600536808008829
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C35 H30 N2 O5 Se'
_chemical_formula_moiety         'C35 H30 N2 O5 Se'
_chemical_formula_sum            'C35 H30 N2 O5 Se'
_chemical_formula_weight         637.57
_chemical_name_systematic
;
1-(4-Methoxyphenyl)-7-phenyl-3-\
(phenylselenylmethyl)perhydroisoxazolo[2',3':1,2]pyrrolo[3,4-\
<i>b</i>]azetidine-6-spiro-2'-chroman-2,4'-dione
;
_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                 92.721(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0886(5)
_cell_length_b                   10.6813(4)
_cell_length_c                   19.4744(7)
_cell_measurement_reflns_used    38750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.94
_cell_measurement_theta_min      1.75
_cell_volume                     2927.29(18)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KappaAPEX2'
_diffrn_measurement_method       '\w and \f'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38750
_diffrn_reflns_theta_full        31.94
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7768
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0444P)^2^+1.2941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                5805
_reflns_number_total             9941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2571.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218074
_cod_database_fobs_code          2218074