#------------------------------------------------------------------------------ #$Date: 2016-02-18 10:40:55 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176722 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/50/00/3500015.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500015 loop_ _publ_author_name 'Luca Russo' 'Saulius Gra\ 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_gt 1965 _reflns_number_total 2025 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file CrystalStructure.cif _cod_data_source_block Sugar _cod_original_cell_volume 722.8(14) _cod_database_code 3500015 _cod_database_fobs_code 3500015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags O1 O 0.63189(19) 0.34908(16) 0.62279(13) 0.0218(4) Uani 1.0 2 d . O8 O 0.7136(3) 0.2018(3) 0.41867(15) 0.0363(5) Uani 1.0 2 d . O9 O 0.6440(3) -0.0665(2) 0.6512(2) 0.0444(5) Uani 1.0 2 d . O10 O 0.2978(3) -0.0008(2) 0.69117(16) 0.0387(5) Uani 1.0 2 d . O11 O 0.2529(2) 0.3114(2) 0.77094(14) 0.0283(4) Uani 1.0 2 d . O12 O 0.60891(18) 0.40061(16) 0.82857(12) 0.0188(4) Uani 1.0 2 d . O14 O 0.68400(18) 0.65323(18) 0.78776(13) 0.0224(4) Uani 1.0 2 d . O19 O 0.3785(2) 0.5127(2) 0.97000(14) 0.0297(4) Uani 1.0 2 d . O21 O 0.9607(3) 0.5091(3) 0.67341(16) 0.0352(5) Uani 1.0 2 d . O22 O 1.0893(2) 0.6500(3) 1.02195(14) 0.0303(4) Uani 1.0 2 d . O23 O 0.7957(2) 0.42950(19) 1.07412(13) 0.0269(4) Uani 1.0 2 d . C2 C 0.7053(3) 0.1955(3) 0.64075(19) 0.0239(5) Uani 1.0 2 d . C3 C 0.5578(3) 0.0769(3) 0.6265(2) 0.0255(5) Uani 1.0 2 d . C4 C 0.4362(3) 0.1116(3) 0.71451(19) 0.0243(5) Uani 1.0 2 d . C5 C 0.3651(3) 0.2728(3) 0.6871(2) 0.0217(5) Uani 1.0 2 d . C6 C 0.5149(3) 0.3897(3) 0.70028(17) 0.0195(5) Uani 1.0 2 d . C7 C 0.8157(3) 0.1767(3) 0.5431(2) 0.0293(6) Uani 1.0 2 d . C13 C 0.6306(3) 0.5556(3) 0.87572(18) 0.0195(5) Uani 1.0 2 d . C15 C 0.8718(3) 0.6862(3) 0.82381(19) 0.0222(5) Uani 1.0 2 d . C16 C 0.9441(3) 0.5804(3) 0.93500(19) 0.0208(5) Uani 1.0 2 d . C17 C 0.7861(3) 0.5573(3) 0.99233(18) 0.0196(5) Uani 1.0 2 d . C18 C 0.4569(3) 0.6161(3) 0.8967(2) 0.0241(5) Uani 1.0 2 d . C20 C 0.9532(3) 0.6662(3) 0.7110(2) 0.0296(6) Uani 1.0 2 d . H2 H 0.7813 0.1873 0.7252 0.0286 Uiso 1.0 2 calc R H3 H 0.4894 0.0781 0.5393 0.0306 Uiso 1.0 2 calc R H4 H 0.5018 0.1046 0.8022 0.0292 Uiso 1.0 2 calc R H5 H 0.2953 0.2763 0.6004 0.0261 Uiso 1.0 2 calc R H6 H 0.4639 0.4900 0.6734 0.0233 Uiso 1.0 2 calc R H7A H 0.9127 0.2488 0.5604 0.0352 Uiso 1.0 2 calc R H7B H 0.8647 0.0743 0.5487 0.0352 Uiso 1.0 2 calc R H8 H 0.733(6) 0.298(6) 0.402(5) 0.106(18) Uiso 1.0 2 d . H10 H 0.2287 0.0165 0.7364 0.0464 Uiso 1.0 2 calc R H11 H 0.2152 0.3986 0.7560 0.0340 Uiso 1.0 2 calc R H15 H 0.8878 0.7925 0.8526 0.0266 Uiso 1.0 2 calc R H16 H 0.9806 0.4827 0.9048 0.0250 Uiso 1.0 2 calc R H17 H 0.7738 0.6491 1.0414 0.0236 Uiso 1.0 2 calc R H18A H 0.4764 0.7140 0.9395 0.0289 Uiso 1.0 2 calc R H18B H 0.3769 0.6323 0.8158 0.0289 Uiso 1.0 2 calc R H19 H 0.3772 0.4263 0.9405 0.0356 Uiso 1.0 2 calc R H20A H 0.8853 0.7242 0.6409 0.0355 Uiso 1.0 2 calc R H20B H 1.0716 0.7077 0.7308 0.0355 Uiso 1.0 2 calc R H21 H 0.860(5) 0.480(5) 0.654(4) 0.062(12) Uiso 1.0 2 d . H22 H 1.185(5) 0.604(5) 1.009(4) 0.079(13) Uiso 1.0 2 d . H23 H 0.8058 0.3509 1.0352 0.0323 Uiso 1.0 2 calc R H24 H 0.553(6) -0.128(5) 0.642(4) 0.080(14) Uiso 1.0 2 d . 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 0.0283(8) 0.0197(8) 0.0206(8) 0.0011(7) 0.0122(7) -0.0008(6) O8 0.0483(12) 0.0391(11) 0.0253(8) -0.0070(10) 0.0160(8) -0.0057(7) O9 0.0511(12) 0.0226(10) 0.0655(13) 0.0086(10) 0.0257(11) 0.0057(9) O10 0.0546(11) 0.0309(9) 0.0379(10) -0.0194(10) 0.0260(9) -0.0110(8) O11 0.0284(8) 0.0280(9) 0.0310(9) -0.0010(8) 0.0118(7) -0.0025(7) O12 0.0239(8) 0.0155(7) 0.0166(7) 0.0006(7) 0.0040(6) -0.0020(6) O14 0.0185(8) 0.0227(8) 0.0258(8) -0.0019(8) 0.0046(6) 0.0069(7) O19 0.0291(9) 0.0335(9) 0.0304(9) -0.0013(8) 0.0151(7) -0.0043(8) O21 0.0305(10) 0.0414(11) 0.0363(10) -0.0018(10) 0.0132(8) -0.0096(9) O22 0.0177(8) 0.0397(10) 0.0321(9) -0.0041(9) 0.0024(7) -0.0082(8) O23 0.0332(9) 0.0256(9) 0.0219(8) 0.0030(8) 0.0061(7) 0.0043(7) C2 0.0268(13) 0.0236(11) 0.0210(10) 0.0050(11) 0.0050(9) -0.0015(9) C3 0.0329(13) 0.0197(11) 0.0250(11) 0.0035(11) 0.0089(9) 0.0021(9) C4 0.0329(13) 0.0214(12) 0.0194(10) -0.0057(10) 0.0072(9) -0.0000(9) C5 0.0233(12) 0.0236(12) 0.0187(10) -0.0007(10) 0.0056(9) -0.0025(9) C6 0.0232(11) 0.0192(11) 0.0163(9) 0.0009(10) 0.0050(8) 0.0008(8) C7 0.0266(13) 0.0324(14) 0.0315(12) -0.0003(11) 0.0115(10) -0.0058(10) C13 0.0224(11) 0.0166(11) 0.0201(10) -0.0008(10) 0.0056(9) 0.0005(8) C15 0.0209(11) 0.0184(11) 0.0280(11) -0.0026(10) 0.0068(9) -0.0008(9) C16 0.0191(11) 0.0214(10) 0.0221(10) 0.0001(10) 0.0049(8) -0.0044(9) C17 0.0228(11) 0.0184(11) 0.0188(10) 0.0020(10) 0.0067(8) -0.0006(8) C18 0.0211(11) 0.0243(12) 0.0275(11) 0.0025(10) 0.0069(9) -0.0029(9) C20 0.0275(13) 0.0341(15) 0.0301(12) -0.0030(12) 0.0127(10) 0.0046(10) 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, 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 _geom_angle_publ_flag C2 O1 C6 115.87(17) yes C6 O12 C13 113.82(15) yes C13 O14 C15 111.42(15) yes O1 C2 C3 110.4(2) yes O1 C2 C7 105.80(18) yes C3 C2 C7 112.63(19) yes O9 C3 C2 105.5(2) yes O9 C3 C4 113.0(2) yes C2 C3 C4 111.05(19) yes O10 C4 C3 107.42(19) yes O10 C4 C5 111.9(2) yes C3 C4 C5 108.22(19) yes O11 C5 C4 109.87(19) yes O11 C5 C6 109.99(18) yes C4 C5 C6 111.3(2) yes O1 C6 O12 109.87(18) yes O1 C6 C5 110.71(18) yes O12 C6 C5 110.53(17) yes O8 C7 C2 111.4(2) yes O12 C13 O14 110.79(18) yes O12 C13 C17 107.99(16) yes O12 C13 C18 110.01(18) yes O14 C13 C17 104.84(18) yes O14 C13 C18 107.28(17) yes C17 C13 C18 115.82(19) yes O14 C15 C16 105.44(18) yes O14 C15 C20 109.56(17) yes C16 C15 C20 115.2(2) yes O22 C16 C15 111.30(19) yes O22 C16 C17 112.24(19) yes C15 C16 C17 102.49(18) yes O23 C17 C13 115.46(17) yes O23 C17 C16 115.38(18) yes C13 C17 C16 102.92(19) yes O19 C18 C13 111.64(19) yes O21 C20 C15 113.1(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 1.456(3) yes O1 C6 1.417(3) yes O8 C7 1.428(3) yes O9 C3 1.419(4) yes O10 C4 1.439(3) yes O11 C5 1.436(4) yes O12 C6 1.429(3) yes O12 C13 1.446(3) yes O14 C13 1.412(3) yes O14 C15 1.457(3) yes O19 C18 1.430(3) yes O21 C20 1.438(4) yes O22 C16 1.440(3) yes O23 C17 1.420(3) yes C2 C3 1.529(4) yes C2 C7 1.517(4) yes C3 C4 1.519(4) yes C4 C5 1.520(4) yes C5 C6 1.534(4) yes C13 C17 1.548(3) yes C13 C18 1.516(4) yes C15 C16 1.528(3) yes C15 C20 1.511(4) yes C16 C17 1.512(4) yes 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_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O8 H8 O10 2_656 2.855(4) 0.871 2.02(6) 159(4) no O9 H24 O10 . 2.883(4) 0.908 2.43(5) 111(4) no O9 H24 O14 1_545 2.847(4) 0.908 2.56(5) 99(3) no O10 H10 O11 . 2.908(4) 0.820 2.606 103.4 no O10 H10 O23 2_647 2.873(4) 0.820 2.246 133.5 no O11 H11 O19 . 2.796(3) 0.820 2.595 95.5 no O11 H11 O21 1_455 2.868(4) 0.820 2.210 137.4 no O19 H19 O11 . 2.796(3) 0.820 2.137 137.3 no O19 H19 O12 . 2.788(3) 0.820 2.401 109.9 no O21 H21 O1 . 2.863(4) 0.787 2.10(4) 163(4) no O22 H22 O19 1_655 2.719(4) 0.913 1.81(5) 178(5) no O23 H23 O12 . 2.757(4) 0.820 2.464 102.3 no O23 H23 O22 2_747 2.876(4) 0.820 2.088 161.2 no