#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/35/2103591.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_2103591
loop_
_publ_author_name
'Evdokimov, Artem'
'Gilboa, A. Joseph'
'Koetzle, Thomas F.'
'Klooster, Wim T.'
'Schultz, Arthur J.'
'Mason, Sax A.'
'Albinati, Alberto'
'Frolow, Felix'
_publ_section_title
;
 Structures of furanosides: geometrical analysis of low-temperature
 X-ray and neutron crystal structures of five crystalline methyl
 pentofuranosides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.1107/S010876810001661X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_name_common            Methyl-beta-D-arabinofuranoside
_chemical_name_systematic
;
Methyl-beta-D-arabinofuranoside
;
_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'
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9060(10)
_cell_length_b                   10.845(3)
_cell_length_c                   12.154(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     778.5(3)
_computing_cell_refinement       'maXus (Nonius, 1998)'
_computing_data_collection       'maXus (Nonius, 1998)'
_computing_data_reduction        'maXus (Nonius, 1998)'
_computing_molecular_graphics    'PLATON (A.L.Spek ,2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
'SHELXS-97 (Sheldrick, 1990)'
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .945
_diffrn_measured_fraction_theta_max .945
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
;
combination of psi and phi oscillations
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2313
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    .123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear blank white'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .237
_refine_diff_density_min         -.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .6(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .997
_refine_ls_R_factor_all          .0288
_refine_ls_R_factor_gt           .0273
_refine_ls_shift/su_max          .017
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0517P)²+0.0636P] where P=(Fo²+2Fc²)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0764
_reflns_number_gt                2219
_reflns_number_total             2313
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            an0575.cif
_cod_data_source_block           baraf_xray
_cod_original_cell_volume        778.5(2)
_cod_database_code               2103591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_occupancy
_atom_site_type_symbol
O1 .20919(12) .19581(6) .19598(5) .02242(14) Uani d 1 O
O3 .33979(11) .44942(6) .45934(5) .02032(14) Uani d 1 O
H13 .427(3) .4119(14) .5017(16) .045(4) Uiso d 1 H
O4 .10562(11) .40443(6) .19685(5) .02090(14) Uani d 1 O
O2 .12255(12) .18433(6) .41985(5) .02161(14) Uani d 1 O
H12 .242(4) .1437(17) .3963(17) .052(5) Uiso d 1 H
O5 .49691(14) .55965(7) .11385(6) .02812(17) Uani d 1 O
H15 .402(3) .5439(13) .0673(13) .033(4) Uiso d 1 H
C4 .28720(14) .45762(8) .26152(7) .01753(15) Uani d 1 C
H4 .239(2) .5406(11) .2836(10) .015(3) Uiso d 1 H
C3 .31500(14) .37593(7) .36319(6) .01674(15) Uani d 1 C
H3 .450(2) .3202(11) .3540(10) .017(3) Uiso d 1 H
C2 .10185(15) .29605(8) .36129(7) .01803(15) Uani d 1 C
H2 -.017(2) .3430(11) .3926(11) .021(3) Uiso d 1 H
C5 .50361(15) .46571(8) .19544(7) .02094(17) Uani d 1 C
H5A .620(2) .4858(12) .2471(12) .024(3) Uiso d 1 H
H5B .532(2) .3814(12) .1625(11) .023(3) Uiso d 1 H
C1 .05974(15) .28475(8) .23740(8) .01961(17) Uani d 1 C
H1 -.092(2) .2685(12) .2172(11) .023(3) Uiso d 1 H
C6 .1762(2) .17174(10) .08154(8) .0301(2) Uani d 1 C
H6A .303(3) .1109(14) .0595(15) .036(4) Uiso d 1 H
H6B .179(3) .2490(15) .0388(13) .038(4) Uiso d 1 H
H6C .024(3) .1348(14) .0673(13) .038(4) Uiso d 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0260(3) .0235(3) .0177(3) .0037(3) -.0007(2) -.0024(2)
O3 .0245(3) .0216(3) .0148(3) .0024(2) -.0025(2) .0001(2)
O4 .0205(3) .0218(3) .0204(3) -.0002(2) -.0045(2) .0053(2)
O2 .0242(3) .0188(3) .0217(3) .0021(2) .0076(2) .0052(2)
O5 .0283(3) .0365(4) .0196(3) -.0128(3) -.0052(3) .0118(3)
C4 .0200(4) .0165(3) .0160(3) .0008(3) -.0011(3) .0010(3)
C3 .0186(4) .0169(3) .0148(3) .0020(3) .0010(3) .0018(3)
C2 .0187(3) .0167(3) .0187(4) .0020(3) .0032(3) .0023(3)
C5 .0212(4) .0253(4) .0164(4) -.0030(3) -.0003(3) .0049(3)
C1 .0186(4) .0197(4) .0204(4) -.0001(3) -.0009(3) .0019(3)
C6 .0376(5) .0350(5) .0179(4) -.0016(4) -.0009(4) -.0049(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O1 C6 112.93(8)
C3 O3 H13 107.3(12)
C1 O4 C4 108.54(6)
C2 O2 H12 109.6(13)
C5 O5 H15 110.6(10)
O4 C4 C5 111.13(7)
O4 C4 C3 106.68(7)
C5 C4 C3 111.84(7)
O4 C4 H4 107.4(7)
C5 C4 H4 109.7(7)
C3 C4 H4 109.9(7)
O3 C3 C2 114.51(7)
O3 C3 C4 110.51(6)
C2 C3 C4 103.16(7)
O3 C3 H3 110.3(7)
C2 C3 H3 108.0(7)
C4 C3 H3 110.1(7)
O2 C2 C3 114.07(7)
O2 C2 C1 116.20(7)
C3 C2 C1 101.19(6)
O2 C2 H2 108.8(7)
C3 C2 H2 107.5(8)
C1 C2 H2 108.5(8)
O5 C5 C4 112.86(7)
O5 C5 H5A 108.4(8)
C4 C5 H5A 105.7(9)
O5 C5 H5B 112.1(8)
C4 C5 H5B 107.3(8)
H5A C5 H5B 110.4(11)
O1 C1 O4 112.69(7)
O1 C1 C2 107.83(7)
O4 C1 C2 103.78(7)
O1 C1 H1 112.0(8)
O4 C1 H1 105.2(8)
C2 C1 H1 115.1(8)
O1 C6 H6A 105.6(10)
O1 C6 H6B 110.8(9)
H6A C6 H6B 113.1(13)
O1 C6 H6C 111.4(9)
H6A C6 H6C 110.6(12)
H6B C6 H6C 105.4(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.4010(11)
O1 C6 1.4286(12)
O3 C3 1.4221(10)
O3 H13 .836(19)
O4 C1 1.4145(11)
O4 C4 1.4494(10)
O2 C2 1.4105(10)
O2 H12 .88(2)
O5 C5 1.4223(10)
O5 H15 .816(17)
C4 C5 1.5121(12)
C4 C3 1.5292(11)
C4 H4 .981(12)
C3 C2 1.5283(12)
C3 H3 1.005(12)
C2 C1 1.5310(12)
C2 H2 .949(14)
C5 H5A .955(14)
C5 H5B 1.012(13)
C1 H1 .943(14)
C6 H6A 1.035(16)
C6 H6B .987(16)
C6 H6C .999(19)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9964221
