5-Cyano-2-methyl-4-phenyl-1-(5,6,7-tris(acetoxy)-2,10-dioxa-3,9-dioxa-undeca- 4-yl)-2-aza-7-thiabicyclo[2.2.1]heptane-3-one
Light, Mark E.; Jimenez, J. L.; Hursthouse, Michael B.; Cintas, P.; Babiano, R.; Avalos, M.; Arevalo, M. J.; Palacios, J. C.; Crystal Structure Report Archive  (2001) 117–; doi:

data_1519291
_publ_section_title
;
 5-Cyano-2-methyl-4-phenyl-1-(5,6,7-tris(acetoxy)-2,10-dioxa-3,9-dioxa-undeca-
 4-yl)-2-aza-7-thiabicyclo[2.2.1]heptane-3-one
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              117
_journal_year                    2001
_chemical_formula_sum            'C28 H32 N2 O11 S'
_chemical_formula_weight         604.62
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9877(7)
_cell_length_b                   11.9703(8)
_cell_length_c                   22.4663(18)
_cell_measurement_reflns_used    16617
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2954.9(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2525
_diffrn_reflns_av_sigmaI/netI    0.4831
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13093
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.3088
_refine_ls_R_factor_gt           0.0848
_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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                1634
_reflns_number_total             5105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-117.cif
_cod_data_source_block           01esp301
_cod_depositor_comments
;
Citation :
Light, Mark E. and Jimenez, J. L. and Hursthouse, Michael B. and 
Cintas, P. and Babiano, R. and Avalos, M. and Arevalo, M. J. and 
Palacios, J. C. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/117)

More at:
http://ecrystals.chem.soton.ac.uk/117/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1519291