(2<i>R</i>,3<i>R</i>)-2-(4-Methoxyphenyl)-3-{1-[(3a<i>S</i>)-(3aα,6α,7aα)-hexahydro-8,8-dimethyl-3<i>H</i>-3a,6-methano-2,2-dioxo-2,1-benzoisothiazolyl]carbonyl}-4-isopropoxycarbonyl-5-methyl-2,2-dihydrofuran
Garzino, Frédéric; Méou, Alain; Brun, Pierre; Pèpe, Gérard; Acta Crystallographica Section E 58 (2002) o310–o311; doi:10.1107/S1600536802000971

data_2200902
_publ_section_title
(2<i>R</i>,3<i>R</i>)-2-(4-Methoxyphenyl)-3-{1-[(3a<i>S</i>)-(3a\a,6\a,7a\a)-hexahydro-8,8-dimethyl-3<i>H</i>-3a,6-methano-2,2-dioxo-2,1-benzoisothiazolyl]carbonyl}-4-isopropoxycarbonyl-5-methyl-2,2-dihydrofuran
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o310
_journal_page_last               o311
_journal_paper_doi               10.1107/S1600536802000971
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C27 H35 N O7 S'
_chemical_formula_moiety         'C27 H35 N O7 S'
_chemical_formula_sum            'C27 H35 N O7 S'
_chemical_formula_weight         517.62
_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                 107.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1894(7)
_cell_length_b                   8.9921(3)
_cell_length_c                   13.0425(8)
_cell_measurement_reflns_used    12731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      1.76
_cell_volume                     1359.83(15)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .964
_diffrn_measured_fraction_theta_max .964
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0817
_diffrn_reflns_av_sigmaI/netI    .0805
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12731
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square platelet'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .41
_exptl_crystal_size_min          .32
_refine_diff_density_max         .238
_refine_diff_density_min         -.263
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          .0775
_refine_ls_R_factor_gt           .0571
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.2323P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1190
_refine_ls_wR_factor_ref         .1275
_reflns_number_gt                5079
_reflns_number_total             6413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6011.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.

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_cell_volume        1359.83(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200902
_cod_database_fobs_code          2200902