Directly Linked <i>C</i>-Disaccharides: Structures of Two 3,4-Dihydro-2<i>H</i>-pyran Derivatives
Ianelli, S.; Nardelli, M.; Acta Crystallographica Section C 52 (1996) 2853–2857; doi:10.1107/S010827019600827X

data_2005590
_publ_section_title
;
 Directly Linked <i>C</i>-Disaccharides: Structures of Two
 3,4-Dihydro-2<i>H</i>-pyran Derivatives
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2853
_journal_page_last               2857
_journal_paper_doi               10.1107/S010827019600827X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C19 H28 O8'
_chemical_formula_sum            'C19 H28 O8'
_chemical_formula_weight         384.42
_chemical_name_systematic
;
2(R)-ethoxy-4(S)-(1,2;3,4-di-O-isopropylidene-a-D-galacto-1,5-pyranose-5-yl)
-6-formyl-3,4-dihydro-2H-pyrane.
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.339(4)
_cell_length_b                   16.430(5)
_cell_length_c                   7.222(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      18
_cell_volume                     2057.4(12)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_data_collection
'local programs (Belletti, Ugozzoli, Cantoni & Pasquinelli, 1979)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
'PARST (Nardelli, 1983, 1995); PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7810
_diffrn_reflns_reduction_process
;
Standard
;
_diffrn_reflns_theta_max         70.4
_diffrn_reflns_theta_min         3.7
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'small prism'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.09
_refine_diff_density_min         -0.10
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.21(17)
_refine_ls_extinction_coef       0.00217(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.638
_refine_ls_goodness_of_fit_obs   0.797
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.648
_refine_ls_restrained_S_obs      0.797
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_obs          0.0284
_refine_ls_shift/esd_max         0.097
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0138P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0508
_refine_ls_wR_factor_obs         0.0409
_reflns_number_observed          1864
_reflns_number_total             3918
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            bm1086.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.0138P)^2^] where P=(F~o~^2^+2F~c~^2^)/3' 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~o~^2^)+(0.0138P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005590