Study of cerleaside A, a glycoside from <i>Cerbera odollam</i>
Nguyen-Ngoc, S.; Nguyen-Ngoc, H.; Khuong-Huu, F.; Khuong-Huu, Q.; Chiaroni, A.; Riche, C.; Acta Crystallographica Section C 49 (1993) 2020–2022; doi:10.1107/S0108270193004500

data_2001259
_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
;
 Study of cerleaside A, a glycoside from <i>Cerbera odollam</i>
;
_journal_coeditor_code           PA1053
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2020
_journal_page_last               2022
_journal_paper_doi               10.1107/S0108270193004500
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         ' C30 H44 O8, H2 O '
_chemical_formula_sum            'C30 H46 O9'
_chemical_formula_weight         550.69
_chemical_melting_point          482.0(10)
_chemical_name_systematic        cerleaside-A
_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           International_Tables_Vol_IV_table_2.2B
_cell_angle_alpha                90.00
_cell_angle_beta                 91.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.687(3)
_cell_length_b                   11.553(5)
_cell_length_c                   16.003(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      10.7
_cell_volume                     1420.8(11)
_computing_data_collection       'Nonius CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M  (Riche,1983)  ORTEP (Johnson, 1963)'
_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  0.067
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4447
_diffrn_reflns_theta_max         64.93
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       prism
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         2200
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s~2~(F)+0.00220F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          2205
_reflns_number_total             2542
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            pa1053.cif
_cod_data_source_block           cerleaside-A
_cod_depositor_comments
;
 Increasing the number of attached hydrogen atoms for atoms 'W1' and 'W2'
 from 1 to 2.

 Antanas Vaitkus,
 2017-03-23

  After consulting the original paper,
  http://scripts.iucr.org/cgi-bin/paper?S0108270193004500 (DOI
  10.1107/S0108270193004500), the following amendments of this entry
  were performed:

  1. the _atom_site_type_symbol was added, to prevent confusion of the
     'HO*' Hydrohen atoms with Holmium, and of the 'W*' water
     molecules with Tungsten (Wolfram);

  2. the '_atom_site_occupancy' and '_atom_site_attached_hydrogens'
     data items were added, to note that the W1 and W2 water molecules
     have 0.5 occupancy, and that each of them represented by the
     central Oxygen atom, has two more Hydrogens attached.

  With these changes, the author-supplied summary formula can be
  correctly computed from the atomic coordinates.

  Saulius Gra\<zulis
  2013-10-11

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s~2~(F)+0.00220F^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)+0.00220F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1420.8(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        ' C30 H46 O9 '
_cod_database_code               2001259