(3<i>R</i>,2'<i>S</i>)-2'-<i>N</i>-Dibenzylamino-1,2:5,6-di-<i>O</i>-isopropylidène-α-<small>D</small>-allofuranose-3-spiro-3'-β-propiolactone
Chiaroni, A.; Riche, C.; Bouifraden, S.; Lavergne, J.-P.; Viallefont, P.; Acta Crystallographica Section C 53 (1997) 457–459; doi:10.1107/S0108270196014461

data_2006083
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      CNRS
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
(3<i>R</i>,2'<i>S</i>)-2'-<i>N</i>-Dibenzylamino-1,2:5,6-di-<i>O</i>-isopropylid\`ene-\a-<small>D</small>-allofuranose-3-spiro-3'-\b-propiolactone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              457
_journal_page_last               459
_journal_paper_doi               10.1107/S0108270196014461
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C28 H33 N O7'
_chemical_formula_sum            'C28 H33 N O7'
_chemical_formula_weight         495.57
_chemical_name_systematic
;
(3R),(2'S)-2'-N-Dibenzylamino-1,2:5,6-diisopropylid\`ene-\a-D-allofuranos-3-
spiro-\b-propiolactone
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           International_Tables_Vol_IV
_cell_angle_alpha                90.00
_cell_angle_beta                 101.47(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.156(13)
_cell_length_b                   7.114(2)
_cell_length_c                   12.118(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      10.2
_cell_volume                     2717(2)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M  (Riche, 1983)  ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3509
_diffrn_reflns_theta_max         64.87
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userbloc
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1882
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) +  0.0100F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          1891
_reflns_number_total             2685
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1245.cif
_cod_data_source_block           spiropropiolactone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0100F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0100F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2716.7(18)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006083