3-(6-Benzyloxy-2,2-dimethylperhydrofuro[2,3-<i>d</i>][1,3]dioxol-5-yl)-5-(4-bromophenyl)-2-phenylperhydropyrrolo[3,4-<i>d</i>]isoxazole-4,6-dione
NizamMohideen, M.; Damodiran, M.; SubbiahPandi, A.; Perumal, P. T.; Acta Crystallographica Section E 65 (2009) o1156–; doi:10.1107/S1600536809015104

data_2221612
_publ_section_title
3-(6-Benzyloxy-2,2-dimethylperhydrofuro[2,3-<i>d</i>][1,3]dioxol-5-yl)-5-(4-bromophenyl)-2-phenylperhydropyrrolo[3,4-<i>d</i>]isoxazole-4,6-dione
_journal_coeditor_code           BT2932
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1156
_journal_paper_doi               10.1107/S1600536809015104
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C31 H29 Br N2 O7'
_chemical_formula_moiety         'C31 H29 Br N2 O7'
_chemical_formula_sum            'C31 H29 Br N2 O7'
_chemical_formula_weight         621.47
_chemical_name_systematic
;
3-(6-Benzyloxy-2,2-dimethylperhydrofuro[2,3-<i>d</i>][1,3]dioxol-5-yl)-
5-(4-bromophenyl)-2-phenylperhydropyrrolo[3,4-<i>d</i>]isoxazole-4,6-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 117.578(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0680(12)
_cell_length_b                   6.6801(5)
_cell_length_c                   15.8550(12)
_cell_measurement_reflns_used    5502
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1414.57(19)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.376
_refine_ls_abs_structure_details 'Flack (1983), 3886 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         9003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0421
_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^)+(0.066P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                5502
_reflns_number_total             9003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2932.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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'
_cod_database_code               2221612
_cod_database_fobs_code          2221612