3-(4-Chlorophenyl)-4-(4-methoxyphenyl)-6-(phenylselenylmethyl)-2,3,3a,3b,4,5,5a,6,1'',2'',3'',4''-dodecahydroazeto[2',3':3,4]pyrrolo[1,2-<i>b</i>]isoxazole-2-spiro-2''-naphthalene-5,1''-dione
Kamala, E. Theboral Sugi; Nirmala, S.; Sudha, L.; Arumugam, N.; Raghunathan, R.; Acta Crystallographica Section E 64 (2008) o716–o717; doi:10.1107/S1600536808006570

data_2217858
_publ_section_title
3-(4-Chlorophenyl)-4-(4-methoxyphenyl)-6-(phenylselenylmethyl)-2,3,3a,3b,4,5,5a,6,1'',2'',3'',4''-dodecahydroazeto[2',3':3,4]pyrrolo[1,2-<i>b</i>]isoxazole-2-spiro-2''-naphthalene-5,1''-dione
_journal_coeditor_code           BH2162
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o716
_journal_page_last               o717
_journal_paper_doi               10.1107/S1600536808006570
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C36 H31 Cl N2 O4 Se'
_chemical_formula_moiety         'C36 H31 Cl N2 O4 Se'
_chemical_formula_sum            'C36 H31 Cl N2 O4 Se'
_chemical_formula_weight         670.04
_chemical_name_systematic
;
3-(4-Chlorophenyl)-4-(4-methoxyphenyl)-6-(phenylselenylmethyl)-
2,3,3a,3b,4,5,5a,6,1'',2'',3'',4''-dodecahydroazeto[2',3':3,4]pyrrolo[1,2-
<i>b</i>]isoxazole-2-spiro-2''-naphthalene-5,1''-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4697(3)
_cell_length_b                   10.9493(3)
_cell_length_c                   19.3011(4)
_cell_measurement_reflns_used    37171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      1.69
_cell_volume                     3047.82(12)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (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    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37171
_diffrn_reflns_theta_full        29.79
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.863
_refine_ls_extinction_coef       0.0037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0534
_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^)+(0.09P)^2^+1.6651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                5453
_reflns_number_total             8699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217858
_cod_database_fobs_code          2217858