Structure du (2<i>S</i>,6'<i>R</i>)-2-amino-2-(1,2:3,4-di-<i>O</i>-isopropylidène-α-<small>D</small>-galactopyranos-6-yl)acétate de méthyle
Chiaroni, A.; Riche, C.; El Hadrami, E. M.; Lavergne, J.-P.; Viallefont, P.; Acta Crystallographica Section C 49 (1993) 828–830; doi:10.1107/S0108270192011399

data_2001830
_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
 (2<i>S</i>,6'<i>R</i>)-2-amino-2-(1,2:3,4-di-<i>O</i>-isopropylid\`ene-\a-<small>D</small>-galactopyranos-6-yl)ac\'etate
 de m\'ethyle
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              828
_journal_page_last               830
_journal_paper_doi               10.1107/S0108270192011399
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H25 N O8'
_chemical_formula_weight         347.36
_chemical_melting_point          132(2)
_chemical_name_systematic
;
 (2S,3R)-2-amino-3-hydroxyl-3-(1,2:3,4-di-o-isopropylid\`ene-
\a-D-galactopyranos-5-yl) propanoate de m\'ethyle
;
_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_type_scat_source           'IntTabIV Tome 2.2B'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.648(2)
_cell_length_b                   26.369(8)
_cell_length_c                   11.868(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      10.05
_cell_volume                     1767.5(10)
_computing_data_collection       'Nonius CAD-4       software'
_computing_data_reduction        'NONIUS (Riche, 1989) '
_computing_molecular_graphics    'R3M  (Riche, 1983) et 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  .021
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2827
_diffrn_reflns_theta_max         59.90
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.86
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       prisme
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .05
_refine_diff_density_max         .17
_refine_diff_density_min         -.16
_refine_ls_goodness_of_fit_obs   .98
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2028
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .051
_reflns_number_observed          2028
_reflns_number_total             2689
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1031.cif
_cod_data_source_block           a
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and H
  atoms.

  Andrius Merkys
  2013-10-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0016F^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)+0.0016F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C15 H25 N1 O8 '
_cod_database_code               2001830