Structure du <small>L</small>-2-(1,2:5,6-di-<i>O</i>-isopropylidène-α-<small>D</small>-allofuranos-3-yl)dibenzylglycinate de <i>tert</i>-butyle, C~32~H~43~NO~8~
Chiaroni, Angèle; Riche, Claude; Bouifraden, S.; Ittobane, N.; Lavergne, J.-P.; Viallefont, P.; Acta Crystallographica Section C 50 (1994) 110–112; doi:10.1107/S0108270193004512

data_2009415
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
;Structure du
 <small>L</small>-2-(1,2:5,6-di-<i>O</i>-isopropylid\`ene-\a-<small>D</small>-allofuranos-3-yl)dibenzylglycinate
 de <i>tert</i>-butyle, C~32~H~43~NO~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              110
_journal_page_last               112
_journal_paper_doi               10.1107/S0108270193004512
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C32 H43 N O8'
_chemical_formula_sum            'C32 H43 N O8'
_chemical_formula_weight         569.69
_chemical_melting_point          442.0(10)
_chemical_name_systematic
;
L-2-(1,2:5,6-di-O-isopropylid\`ene-\a-D-allofuranos-3-yl) dibenzyl-tert-
butyle glycinate
;
_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_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.679(4)
_cell_length_b                   15.182(4)
_cell_length_c                   15.390(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      10.5
_cell_volume                     3196.1(14)
_computing_data_collection
'Nonius CAD4       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 CAD-4 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  0.023
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5598
_diffrn_reflns_theta_max         66.69
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2403
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0014F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          2407
_reflns_number_total             3000
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            pa1055.cif
_cod_data_source_block           allofuranose
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0014F^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)+0.0014F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009415