#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/29/2012927.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012927
loop_
_publ_author_name
'Brito-Arias, Marco'
'Durán-Páramo, Enrique'
'Mata, Ignasi'
'Molins, Elies'
_publ_section_title
;
 A comparative analysis of mono- and disaccharide benzyl
 fucopyranosides
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o537
_journal_page_last               o539
_journal_paper_doi               10.1107/S0108270102012556
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C17 H22 O7'
_chemical_formula_sum            'C17 H22 O7'
_chemical_formula_weight         338.36
_chemical_name_systematic
;
benzyl 2-hydroxo-3,4-di-O-acetyl-β-D-fucopyranoside
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.735(2)
_cell_length_b                   9.526(2)
_cell_length_c                   10.605(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      11.2
_cell_volume                     882.3(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2982
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0964P)²+0.0099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                2457
_reflns_number_total             2820
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1655.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (75
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        882.4(5)
_cod_original_sg_symbol_Hall     '-P 2yb'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012927
_cod_database_fobs_code          2012927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.93177(18) 0.7069(2) 0.25656(14) 0.0433(3) Uani d . 1 . . C
H1 1.0371 0.6783 0.2770 0.052 Uiso calc R 1 . . H
C2 0.86241(18) 0.78169(18) 0.36932(14) 0.0418(3) Uani d . 1 . . C
H2 0.7608 0.8184 0.3465 0.05 Uiso calc R 1 . . H
C3 0.85001(17) 0.67704(18) 0.47599(13) 0.0394(3) Uani d . 1 . . C
H3 0.9531 0.6522 0.5064 0.047 Uiso calc R 1 . . H
C4 0.76643(17) 0.54421(17) 0.43430(14) 0.0413(3) Uani d . 1 . . C
H4 0.7695 0.4747 0.5024 0.05 Uiso calc R 1 . . H
C5 0.8412(2) 0.4843(2) 0.31704(17) 0.0487(4) Uani d . 1 . . C
H5 0.9467 0.4575 0.3388 0.058 Uiso calc R 1 . . H
C6 0.7596(3) 0.3583(3) 0.2631(2) 0.0718(6) Uani d . 1 . . C
H6A 0.8125 0.3257 0.1901 0.108 Uiso calc R 1 . . H
H6B 0.6567 0.3838 0.2394 0.108 Uiso calc R 1 . . H
H6C 0.7574 0.2851 0.3252 0.108 Uiso calc R 1 . . H
C7 0.5017(2) 0.5503(2) 0.4878(2) 0.0527(4) Uani d . 1 . . C
C8 0.3486(2) 0.6008(3) 0.4429(2) 0.0643(5) Uani d . 1 . . C
H8A 0.3463 0.7015 0.4452 0.096 Uiso calc R 1 . . H
H8B 0.2708 0.5641 0.4967 0.096 Uiso calc R 1 . . H
H8C 0.3300 0.5692 0.3581 0.096 Uiso calc R 1 . . H
C9 0.8020(2) 0.7019(2) 0.69494(15) 0.0457(3) Uani d . 1 . . C
C10 0.6959(3) 0.7658(4) 0.7866(2) 0.0757(7) Uani d . 1 . . C
H10A 0.7045 0.7171 0.8656 0.114 Uiso calc R 1 . . H
H10B 0.5927 0.7588 0.7546 0.114 Uiso calc R 1 . . H
H10C 0.7219 0.8629 0.7987 0.114 Uiso calc R 1 . . H
C11 1.0074(2) 0.7551(3) 0.04565(17) 0.0605(5) Uani d . 1 . . C
H11A 0.9953 0.8256 -0.0198 0.073 Uiso calc R 1 . . H
H11B 0.9577 0.6700 0.0159 0.073 Uiso calc R 1 . . H
C12 1.1764(2) 0.7259(2) 0.06563(15) 0.0493(4) Uani d . 1 . . C
C13 1.2672(3) 0.8160(3) 0.1345(2) 0.0640(5) Uani d . 1 . . C
H13 1.2240 0.8952 0.1708 0.077 Uiso calc R 1 . . H
C14 1.4228(3) 0.7906(5) 0.1507(2) 0.0859(10) Uani d . 1 . . C
H14 1.4821 0.8522 0.1989 0.103 Uiso calc R 1 . . H
C15 1.4893(3) 0.6779(5) 0.0975(3) 0.0923(11) Uani d . 1 . . C
H15 1.5937 0.6617 0.1082 0.111 Uiso calc R 1 . . H
C16 1.3995(5) 0.5870(4) 0.0268(4) 0.0987(12) Uani d . 1 . . C
H16 1.4440 0.5093 -0.0109 0.118 Uiso calc R 1 . . H
C17 1.2414(3) 0.6107(3) 0.0112(2) 0.0707(6) Uani d . 1 . . C
H17 1.1814 0.5485 -0.0358 0.085 Uiso calc R 1 . . H
O1 0.93110(14) 0.80326(18) 0.15765(12) 0.0542(3) Uani d . 1 . . O
O2 0.95875(17) 0.89248(17) 0.41208(13) 0.0593(4) Uani d . 1 . . O
H2A 0.9850 0.9400 0.3517 0.089 Uiso calc R 1 . . H
O3 0.76822(14) 0.74379(14) 0.57660(10) 0.0447(3) Uani d . 1 . . O
O4 0.60999(12) 0.57921(15) 0.40270(11) 0.0451(3) Uani d . 1 . . O
O5 0.84441(14) 0.58883(16) 0.21977(11) 0.0494(3) Uani d . 1 . . O
O6 0.5285(2) 0.4934(4) 0.58677(19) 0.0944(8) Uani d . 1 . . O
O7 0.90249(19) 0.6210(2) 0.72177(12) 0.0636(4) Uani d . 1 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -4 4
2 -4 -4
-5 -2 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O5 108.78(13) y
O1 C1 C2 106.60(14) y
O5 C1 C2 111.65(12) y
O1 C1 H1 109.9 n
O5 C1 H1 109.9 n
C2 C1 H1 109.9 n
O2 C2 C3 107.50(13) n
O2 C2 C1 110.87(13) n
C3 C2 C1 108.22(14) y
O2 C2 H2 110.1 n
C3 C2 H2 110.1 n
C1 C2 H2 110.1 n
O3 C3 C2 107.82(13) n
O3 C3 C4 109.86(12) n
C2 C3 C4 111.76(12) y
O3 C3 H3 109.1 n
C2 C3 H3 109.1 n
C4 C3 H3 109.1 n
O4 C4 C3 108.88(13) n
O4 C4 C5 108.35(13) n
C3 C4 C5 109.75(13) n
O4 C4 H4 109.9 n
C3 C4 H4 109.9 n
C5 C4 H4 109.9 n
O5 C5 C6 107.17(16) n
O5 C5 C4 109.90(14) y
C6 C5 C4 113.70(16) n
O5 C5 H5 108.6 n
C6 C5 H5 108.6 n
C4 C5 H5 108.6 n
C5 C6 H6A 109.5 n
C5 C6 H6B 109.5 n
H6A C6 H6B 109.5 n
C5 C6 H6C 109.5 n
H6A C6 H6C 109.5 n
H6B C6 H6C 109.5 n
O6 C7 O4 123.3(2) n
O6 C7 C8 125.73(19) n
O4 C7 C8 110.94(18) n
C7 C8 H8A 109.5 n
C7 C8 H8B 109.5 n
H8A C8 H8B 109.5 n
C7 C8 H8C 109.5 n
H8A C8 H8C 109.5 n
H8B C8 H8C 109.5 n
O7 C9 O3 124.04(15) n
O7 C9 C10 124.83(17) n
O3 C9 C10 111.11(17) n
C9 C10 H10A 109.5 n
C9 C10 H10B 109.5 n
H10A C10 H10B 109.5 n
C9 C10 H10C 109.5 n
H10A C10 H10C 109.5 n
H10B C10 H10C 109.5 n
O1 C11 C12 113.94(15) n
O1 C11 H11A 108.8 n
C12 C11 H11A 108.8 n
O1 C11 H11B 108.8 n
C12 C11 H11B 108.8 n
H11A C11 H11B 107.7 n
C17 C12 C13 119.1(2) n
C17 C12 C11 120.0(2) n
C13 C12 C11 120.9(2) n
C12 C13 C14 120.9(3) n
C12 C13 H13 119.6 n
C14 C13 H13 119.6 n
C15 C14 C13 121.0(3) n
C15 C14 H14 119.5 n
C13 C14 H14 119.5 n
C14 C15 C16 118.8(3) n
C14 C15 H15 120.6 n
C16 C15 H15 120.6 n
C15 C16 C17 120.7(3) n
C15 C16 H16 119.6 n
C17 C16 H16 119.6 n
C12 C17 C16 119.5(3) n
C12 C17 H17 120.2 n
C16 C17 H17 120.2 n
C1 O1 C11 114.44(16) y
C2 O2 H2A 109.5 n
C9 O3 C3 117.19(13) n
C7 O4 C4 118.14(14) n
C1 O5 C5 111.84(12) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.394(2) y
C1 O5 . 1.411(2) y
C1 C2 . 1.527(2) y
C1 H1 . 0.98 n
C2 O2 . 1.419(2) n
C2 C3 . 1.513(2) y
C2 H2 . 0.98 n
C3 O3 . 1.4419(17) n
C3 C4 . 1.523(2) y
C3 H3 . 0.98 n
C4 O4 . 1.4403(18) n
C4 C5 . 1.526(2) y
C4 H4 . 0.98 n
C5 O5 . 1.434(2) y
C5 C6 . 1.503(3) n
C5 H5 . 0.98 n
C6 H6A . 0.96 n
C6 H6B . 0.96 n
C6 H6C . 0.96 n
C7 O6 . 1.202(3) n
C7 O4 . 1.346(2) n
C7 C8 . 1.492(3) n
C8 H8A . 0.96 n
C8 H8B . 0.96 n
C8 H8C . 0.96 n
C9 O7 . 1.199(2) n
C9 O3 . 1.3445(19) n
C9 C10 . 1.485(3) n
C10 H10A . 0.96 n
C10 H10B . 0.96 n
C10 H10C . 0.96 n
C11 O1 . 1.447(2) n
C11 C12 . 1.513(3) n
C11 H11A . 0.97 n
C11 H11B . 0.97 n
C12 C17 . 1.368(3) n
C12 C13 . 1.371(3) n
C13 C14 . 1.389(4) n
C13 H13 . 0.93 n
C14 C15 . 1.349(6) n
C14 H14 . 0.93 n
C15 C16 . 1.381(6) n
C15 H15 . 0.93 n
C16 C17 . 1.406(5) n
C16 H16 . 0.93 n
C17 H17 . 0.93 n
O2 H2A . 0.82 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2A O7 2_756 0.82 2.14 2.878(2) 150
C15 H15 O5 1_655 0.93 2.57 3.447(3) 158
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O2 -66.54(17) n
O5 C1 C2 O2 174.80(13) n
O1 C1 C2 C3 175.78(12) n
O5 C1 C2 C3 57.13(16) y
O2 C2 C3 O3 66.81(16) n
C1 C2 C3 O3 -173.38(12) n
O2 C2 C3 C4 -172.35(13) n
C1 C2 C3 C4 -52.54(16) n
O3 C3 C4 O4 54.24(15) n
C2 C3 C4 O4 -65.38(15) n
O3 C3 C4 C5 172.68(13) n
C2 C3 C4 C5 53.06(17) y
O4 C4 C5 O5 63.03(18) n
C3 C4 C5 O5 -55.72(17) y
O4 C4 C5 C6 -57.1(2) n
C3 C4 C5 C6 -175.85(17) n
O1 C11 C12 C17 139.1(2) n
O1 C11 C12 C13 -43.0(3) n
C17 C12 C13 C14 -0.9(3) n
C11 C12 C13 C14 -178.7(2) n
C12 C13 C14 C15 1.1(4) n
C13 C14 C15 C16 -0.4(5) n
C14 C15 C16 C17 -0.5(5) n
C13 C12 C17 C16 0.0(3) n
C11 C12 C17 C16 177.9(2) n
C15 C16 C17 C12 0.7(4) n
O5 C1 O1 C11 -65.48(18) n
C2 C1 O1 C11 174.01(14) n
C12 C11 O1 C1 -62.4(3) y
O7 C9 O3 C3 5.6(3) n
C10 C9 O3 C3 -172.74(19) n
C2 C3 O3 C9 -150.35(14) n
C4 C3 O3 C9 87.64(16) n
O6 C7 O4 C4 -2.2(4) n
C8 C7 O4 C4 176.70(17) n
C3 C4 O4 C7 -101.17(18) n
C5 C4 O4 C7 139.52(17) n
O1 C1 O5 C5 179.48(13) n
C2 C1 O5 C5 -63.19(17) n
C6 C5 O5 C1 -174.24(15) n
C4 C5 O5 C1 61.74(17) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21181744
