Methyl 3,4-<i>O</i>-dibenzoyl-2-<i>O</i>-benzyl-1-thio-β-<small>L</small>-fucopyranoside
Laurent F. Bornaghi; Nicholas B. Drinnan; Tracie Ramsdale; Peter C. Healy; Alan R. White; Acta Crystallographica Section E 61 (2005) o2899–o2901; doi:10.1107/S160053680502516X

data_2206766
_publ_section_title
;Methyl
 3,4-<i>O</i>-dibenzoyl-2-<i>O</i>-benzyl-1-thio-\b-<small>L</small>-fucopyranoside
;
_journal_coeditor_code           OB6555
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2899
_journal_page_last               o2901
_journal_paper_doi               10.1107/S160053680502516X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H28 O6 S'
_chemical_formula_moiety         'C28 H28 O6 S'
_chemical_formula_sum            'C28 H28 O6 S'
_chemical_formula_weight         492.57
_chemical_name_systematic
;
Methyl 2-O-benzyl-3,4-O-dibenzoyl-1-thio-\b-L-fucopyranoside
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.725(2)
_cell_length_b                   20.396(3)
_cell_length_c                   11.040(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      10.6
_cell_measurement_theta_min      7.7
_cell_volume                     2640.1(8)
_computing_cell_refinement
'<i>MSC/AFC7 Diffractometer ControlSoftware for Windows</i>'
_computing_data_collection
;<i>MSC/AFC7 Diffractometer Control Software for Windows</i> (Molecular
 Structure
Corporation, 1999)
;
_computing_data_reduction
'<i>TEXSAN</i> <i>for Windows</i> (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'<i>TEXSAN</i> <i>for Windows</i> and PLATON (Spek, 2003)'
_computing_structure_refinement
'<i>TEXSAN</i> <i>for Windows</i> and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    '<i>TEXSAN</i> <i>for Windows</i>'
_diffrn_ambient_temperature      295.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3971
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details 'Flack (1983), 139 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.19(15)
_refine_ls_extinction_coef       0.0076(14)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0607P)^2^+1.0014P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2276
_reflns_number_total             3548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6555.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2206766
_cod_database_fobs_code          2206766