#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/89/2008926.hkl $ #------------------------------------------------------------------------------ # # 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_2008926_Fobs loop_ _publ_author_name 'Kopf, J.' 'L\"utzen, A.' 'K\"oll, P.' _publ_section_title ; 1-N,2-O-Carbonyl-3,5-O-isopropylidene-1-N-[(2R)-2-methyl-3-oxopentanoyl]-\a-D-xylofuranosylamine ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1541 _journal_page_last 1542 _journal_volume 55 _journal_year 1999 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2010 _cell_length_b 10.0270 _cell_length_c 18.2170 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7929 _[local]_cod_data_source_file jz1359sup2.hkl _[local]_cod_data_source_block luetz2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' C15 H21 N O7 LUETZ2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 7376.78 7524.23 120.04 o 4 0 0 614.01 612.04 14.76 o 6 0 0 9.00 8.69 0.24 o 8 0 0 35.52 39.29 0.78 o 10 0 0 15.28 17.62 1.59 o 1 1 0 249.17 219.94 2.39 o 2 1 0 1221.87 1141.08 11.17 o 3 1 0 6065.41 5518.99 31.84 o 4 1 0 67.88 71.51 2.48 o 5 1 0 1623.28 1597.38 41.45 o 6 1 0 126.19 120.34 4.66 o 7 1 0 660.10 635.18 23.28 o 8 1 0 39.21 37.23 3.29 o 9 1 0 0.18 -0.81 0.81 o 10 1 0 4.31 3.65 0.18 o 11 1 0 0.04 0.50 0.73 o 0 2 0 1150.51 1200.43 4.40 o 1 2 0 1117.10 1041.28 8.44 o 2 2 0 677.46 623.68 4.66 o 3 2 0 22.22 21.66 0.88 o 4 2 0 756.25 776.81 18.86 o 5 2 0 125.35 131.69 4.32 o 6 2 0 9.85 6.12 1.27 o 7 2 0 0.30 1.32 0.18 o 8 2 0 79.99 83.43 3.84 o 9 2 0 28.72 29.79 2.16 o 10 2 0 5.24 6.84 0.21 o 11 2 0 0.08 0.47 0.45 o 1 3 0 204.58 217.06 2.48 o 2 3 0 844.42 837.49 19.84 o 3 3 0 559.12 552.57 8.85 o 4 3 0 73.15 91.20 1.37 o 5 3 0 248.82 221.65 9.06 o 6 3 0 38.19 37.32 1.22 o 7 3 0 1.62 1.06 0.64 o 8 3 0 60.68 69.81 1.91 o 9 3 0 0.03 -0.27 0.71 o 10 3 0 14.02 11.65 0.72 o 11 3 0 0.35 1.05 0.17 o 0 4 0 5530.55 6080.85 43.09 o 1 4 0 6534.27 7359.31 17.32 o 2 4 0 45.10 57.76 0.98 o 3 4 0 256.34 279.38 4.33 o 4 4 0 163.45 186.29 2.10 o 5 4 0 149.31 175.98 5.87 o 6 4 0 45.42 41.89 0.94 o 7 4 0 10.44 9.95 0.68 o 8 4 0 10.21 12.48 0.80 o 9 4 0 22.32 21.43 0.72 o 10 4 0 3.19 3.90 0.49 o 11 4 0 0.30 0.09 0.13 o 1 5 0 1.11 2.49 0.11 o 2 5 0 310.68 343.18 2.66 o 3 5 0 194.58 184.80 2.10 o 4 5 0 3.66 3.16 0.47 o 5 5 0 15.98 16.14 0.30 o 6 5 0 265.59 269.24 3.21 o 7 5 0 3.49 5.19 0.24 o 8 5 0 2.50 1.67 0.36 o 9 5 0 14.76 15.14 0.55 o 10 5 0 0.75 1.41 0.18 o 0 6 0 8.25 8.71 0.32 o 1 6 0 393.39 382.77 4.40 o 2 6 0 139.07 161.59 4.55 o 3 6 0 652.66 699.28 17.77 o 4 6 0 111.44 117.41 4.08 o 5 6 0 239.69 239.51 8.99 o 6 6 0 14.80 14.11 0.31 o 7 6 0 19.59 19.94 0.91 o 8 6 0 0.68 1.19 0.42 o 9 6 0 0.25 0.12 0.47 o 10 6 0 9.27 9.83 0.25 o 1 7 0 654.07 666.88 10.02 o 2 7 0 195.42 187.33 7.73 o 3 7 0 57.08 66.35 2.75 o 4 7 0 11.16 11.86 0.71 o 5 7 0 66.26 69.57 4.39 o 6 7 0 15.79 18.20 0.62 o 7 7 0 0.85 1.38 0.22 o 8 7 0 28.00 28.05 2.43 o 9 7 0 0.40 -0.14 0.34 o 0 8 0 7.63 8.19 0.24 o 1 8 0 21.70 26.27 0.51 o 2 8 0 16.00 20.20 0.38 o 3 8 0 37.02 41.05 1.18 o 4 8 0 445.15 455.03 8.07 o 5 8 0 79.04 82.05 2.74 o 6 8 0 126.48 123.55 5.32 o 7 8 0 4.31 4.66 0.37 o 8 8 0 23.18 22.79 0.94 o 1 9 0 0.27 -0.30 0.63 o 2 9 0 35.41 38.49 1.23 o 3 9 0 312.88 322.47 14.15 o 4 9 0 0.00 -0.18 0.38 o 5 9 0 10.98 12.26 0.41 o 6 9 0 10.96 9.92 0.80 o 7 9 0 4.64 4.40 0.16 o 8 9 0 0.29 0.06 0.13 o 0 10 0 1.98 1.21 0.28 o 1 10 0 3.04 3.67 0.20 o 2 10 0 295.98 283.12 8.09 o 3 10 0 32.25 32.65 0.61 o 4 10 0 0.00 0.03 0.39 o 5 10 0 1.07 1.37 0.76 o 6 10 0 7.48 6.80 0.18 o 7 10 0 0.13 -0.10 0.43 o 1 11 0 13.49 12.59 0.25 o 2 11 0 19.06 17.51 0.42 o 3 11 0 14.72 15.89 0.82 o 4 11 0 3.34 3.74 0.27 o 5 11 0 0.00 -0.23 0.39 o 0 12 0 0.29 0.13 0.28 o 1 12 0 51.87 53.94 3.56 o 2 12 0 1.67 2.44 0.12 o 3 12 0 1.42 1.33 0.11 o 1 0 1 1361.69 1309.96 10.65 o 2 0 1 3614.03 3465.35 66.13 o 3 0 1 1936.02 1923.23 37.57 o 4 0 1 136.84 135.87 1.45 o 5 0 1 2459.54 2730.32 45.41 o 6 0 1 418.49 466.87 13.82 o 7 0 1 87.30 86.57 2.01 o 8 0 1 24.47 25.12 0.42 o 9 0 1 0.93 -0.40 0.48 o 10 0 1 3.23 3.67 0.80 o 11 0 1 19.37 21.45 2.20 o -10 1 1 6.05 5.11 0.27 o -9 1 1 5.60 3.66 0.31 o -8 1 1 103.20 105.06 2.10 o -7 1 1 248.77 247.88 4.25 o -6 1 1 81.36 81.72 2.21 o -5 1 1 478.28 452.16 4.42 o -4 1 1 204.87 189.61 2.46 o -3 1 1 4705.59 4404.28 10.25 o -2 1 1 5533.82 5034.30 35.86 o -1 1 1 4891.10 4888.75 28.36 o 0 1 1 450.58 443.11 2.13 o 1 1 1 4896.76 4950.60 28.52 o 2 1 1 5552.66 5109.34 36.18 o 3 1 1 4698.16 4597.82 10.44 o 4 1 1 204.19 212.46 2.59 o 5 1 1 480.24 463.66 4.45 o 6 1 1 82.12 93.20 2.32 o 7 1 1 250.07 271.89 4.40 o 8 1 1 102.86 126.79 3.24 o 9 1 1 5.57 4.62 0.33 o 10 1 1 5.96 6.27 0.30 o 11 1 1 3.02 3.94 0.22 o -9 2 1 62.86 50.43 1.48 o -8 2 1 186.38 166.44 3.74 o -7 2 1 16.21 15.84 0.44 o -6 2 1 241.32 222.57 3.66 o -5 2 1 198.66 176.67 2.87 o -4 2 1 1951.96 1929.93 8.23 o -3 2 1 1354.92 1283.40 5.77 o -2 2 1 91.86 94.99 1.35 o -1 2 1 4033.72 4141.92 7.97 o 0 2 1 4060.43 4365.28 11.73 o 1 2 1 4030.37 4224.77 8.05 o 2 2 1 95.02 101.45 1.39 o 3 2 1 1358.02 1341.95 5.89 o 4 2 1 1959.72 2013.67 8.40 o 5 2 1 195.66 184.78 2.91 o 6 2 1 240.89 242.75 3.78 o 7 2 1 16.13 17.35 0.46 o 8 2 1 185.42 185.42 3.94 o 9 2 1 62.96 60.97 1.62 o 10 2 1 19.93 23.92 0.58 o 11 2 1 8.04 9.15 0.26 o -9 3 1 11.14 11.36 0.40 o -8 3 1 76.11 71.15 1.76 o -7 3 1 9.42 10.23 0.38 o -6 3 1 287.87 277.82 4.24 o -5 3 1 170.06 157.13 2.86 o -4 3 1 718.59 678.03 5.21 o -3 3 1 236.84 240.81 2.74 o -2 3 1 1099.07 1081.65 5.17 o -1 3 1 220.08 214.28 2.10 o 0 3 1 256.65 231.62 4.29 o 1 3 1 225.50 223.72 2.14 o 2 3 1 1089.80 1080.75 5.17 o 3 3 1 237.96 248.14 2.78 o 4 3 1 720.80 743.52 5.44 o 5 3 1 170.72 168.59 2.94 o 6 3 1 290.09 286.87 4.29 o 7 3 1 9.51 11.69 0.40 o 8 3 1 76.00 78.32 1.85 o 9 3 1 11.25 12.73 0.42 o 10 3 1 2.50 2.85 0.25 o 11 3 1 14.94 15.81 0.38 o -9 4 1 8.27 7.84 0.33 o -8 4 1 14.75 14.33 0.44 o -7 4 1 12.24 13.62 0.42 o -6 4 1 40.89 40.95 1.03 o -5 4 1 361.03 358.19 4.58 o -4 4 1 183.80 179.34 2.92 o -3 4 1 67.38 72.07 1.70 o -2 4 1 933.98 952.99 5.54 o -1 4 1 375.18 359.06 3.20 o 0 4 1 510.81 525.81 4.58 o 1 4 1 374.09 366.61 3.22 o 2 4 1 936.26 985.73 5.64 o 3 4 1 67.72 75.64 1.74 o 4 4 1 183.03 183.31 2.95 o 5 4 1 360.73 377.42 4.67 o 6 4 1 40.73 42.32 1.27 o 7 4 1 12.02 13.59 0.43 o 8 4 1 14.92 14.40 0.44 o 9 4 1 8.35 8.98 0.35 o 10 4 1 7.35 9.09 0.31 o -8 5 1 67.21 61.63 1.59 o -7 5 1 141.35 138.56 3.40 o -6 5 1 91.08 94.16 1.96 o -5 5 1 181.10 169.85 3.41 o -4 5 1 117.09 116.65 2.60 o -3 5 1 125.96 133.34 2.55 o -2 5 1 751.55 746.85 5.58 o -1 5 1 11.65 11.07 0.28 o 0 5 1 1.36 1.31 0.28 o 1 5 1 11.82 11.89 0.28 o 2 5 1 755.85 772.28 5.68 o 3 5 1 126.29 138.94 2.61 o 4 5 1 116.61 123.33 2.66 o 5 5 1 182.86 188.19 3.54 o 6 5 1 90.11 104.54 2.86 o 7 5 1 140.82 155.30 3.57 o 8 5 1 68.14 70.66 1.72 o 9 5 1 8.12 8.09 0.32 o 10 5 1 4.18 4.08 0.22 o -9 6 1 0.21 0.43 0.49 o -8 6 1 6.38 7.05 0.32 o -7 6 1 36.07 35.43 0.90 o -6 6 1 24.63 24.56 0.54 o -5 6 1 20.94 21.22 0.53 o -4 6 1 147.65 159.70 3.30 o -3 6 1 293.76 297.70 4.19 o -2 6 1 20.07 23.86 0.60 o -1 6 1 719.56 737.41 6.04 o 0 6 1 62.00 65.03 1.54 o 1 6 1 727.83 775.71 6.20 o 2 6 1 19.85 25.08 0.61 o 3 6 1 292.27 293.70 4.19 o 4 6 1 147.79 165.59 3.36 o 5 6 1 21.04 21.40 0.64 o 6 6 1 24.22 26.54 0.71 o 7 6 1 35.66 38.48 1.07 o 8 6 1 6.47 7.71 0.33 o 9 6 1 0.26 -0.18 0.18 o 10 6 1 3.67 4.74 0.20 o -9 7 1 1.26 1.55 0.18 o -8 7 1 4.25 4.59 0.25 o -7 7 1 30.45 30.79 0.80 o -6 7 1 15.92 13.85 0.43 o -5 7 1 13.08 11.12 0.40 o -4 7 1 98.59 102.51 2.85 o -3 7 1 146.63 140.92 3.20 o -2 7 1 81.20 78.00 1.63 o -1 7 1 45.64 49.69 1.29 o 0 7 1 85.58 100.53 3.67 o 1 7 1 47.62 53.40 1.34 o 2 7 1 81.56 79.23 1.64 o 3 7 1 148.78 151.03 3.31 o 4 7 1 97.26 105.20 2.89 o 5 7 1 13.32 12.84 0.42 o 6 7 1 16.25 16.09 0.46 o 7 7 1 30.24 33.72 0.98 o 8 7 1 4.31 5.25 0.27 o 9 7 1 1.28 1.81 0.18 o -8 8 1 7.56 5.77 0.25 o -7 8 1 1.84 1.08 0.23 o -6 8 1 92.73 91.27 1.87 o -5 8 1 168.86 156.91 3.61 o -4 8 1 0.65 -0.56 0.78 o -3 8 1 11.51 13.39 0.41 o -2 8 1 154.72 158.91 3.52 o -1 8 1 377.57 377.08 5.32 o 0 8 1 21.52 23.30 0.72 o 1 8 1 375.53 406.80 5.53 o 2 8 1 155.45 172.82 3.67 o 3 8 1 11.70 13.40 0.42 o 4 8 1 0.68 0.16 0.73 o 5 8 1 168.65 173.41 3.76 o 6 8 1 93.60 97.99 1.95 o 7 8 1 1.83 1.87 0.23 o 8 8 1 7.56 7.48 0.26 o -8 9 1 11.67 8.70 0.23 o -7 9 1 3.86 4.07 0.21 o -6 9 1 24.15 23.18 0.64 o -5 9 1 54.64 50.21 1.39 o -4 9 1 25.64 26.83 0.64 o -3 9 1 410.12 393.20 5.66 o -2 9 1 77.07 68.72 1.74 o -1 9 1 244.84 235.93 4.40 o 0 9 1 7.08 6.62 0.33 o 1 9 1 245.59 245.73 4.50 o 2 9 1 76.78 74.89 1.82 o 3 9 1 409.58 415.18 5.84 o 4 9 1 26.37 27.98 0.80 o 5 9 1 54.52 58.23 1.48 o 6 9 1 24.11 26.36 0.60 o 7 9 1 3.84 3.62 0.22 o 8 9 1 11.93 11.34 0.27 o -7 10 1 10.39 9.16 0.22 o -6 10 1 16.55 14.82 0.35 o -5 10 1 29.33 28.33 0.75 o -4 10 1 25.29 23.76 0.59 o -3 10 1 7.04 7.63 0.32 o -2 10 1 11.98 10.84 0.38 o -1 10 1 57.51 61.32 1.58 o 0 10 1 149.56 165.27 4.93 o 1 10 1 57.47 62.09 1.61 o 2 10 1 11.85 12.83 0.41 o 3 10 1 6.89 6.15 0.31 o 4 10 1 25.19 25.69 0.62 o 5 10 1 29.22 29.69 0.77 o 6 10 1 16.50 15.71 0.44 o 7 10 1 10.51 10.76 0.25 o -5 11 1 22.94 20.89 0.61 o -4 11 1 7.21 7.27 0.26 o -3 11 1 6.01 6.28 0.27 o -2 11 1 19.65 19.10 0.46 o -1 11 1 35.50 33.19 0.86 o 0 11 1 0.14 0.14 0.50 o 1 11 1 35.03 34.61 0.88 o 2 11 1 20.18 20.94 0.53 o 3 11 1 6.08 7.06 0.29 o 4 11 1 7.28 8.12 0.27 o 5 11 1 22.69 22.37 0.51 o -3 12 1 7.86 7.22 0.21 o -2 12 1 18.86 16.46 0.35 o -1 12 1 1.84 2.39 0.18 o 0 12 1 25.78 26.34 0.47 o 1 12 1 1.75 1.98 0.18 o 2 12 1 19.05 17.20 0.47 o 3 12 1 7.86 7.08 0.21 o 0 0 2 2659.49 2169.73 21.62 o 1 0 2 25830.39 29094.86 144.88 o 2 0 2 811.46 724.78 22.43 o 3 0 2 426.96 446.87 7.51 o 4 0 2 3687.35 4042.62 55.87 o 5 0 2 542.90 610.13 9.53 o 6 0 2 231.42 221.61 5.11 o 7 0 2 21.98 23.54 0.44 o 8 0 2 35.08 32.75 1.04 o 9 0 2 1.22 0.17 0.51 o 10 0 2 13.15 12.12 1.56 o 11 0 2 31.15 40.32 0.92 o -9 1 2 66.55 57.62 1.58 o -8 1 2 40.97 40.03 1.12 o -7 1 2 148.00 140.99 3.24 o -6 1 2 347.65 336.16 4.41 o -5 1 2 27.47 28.44 0.86 o -4 1 2 2425.27 2426.07 8.97 o -3 1 2 1492.39 1393.10 5.74 o -2 1 2 1338.05 1307.57 4.63 o -1 1 2 3260.47 3386.51 6.33 o 0 1 2 4365.81 4315.53 54.71 o 1 1 2 3254.27 3202.28 24.13 o 2 1 2 1339.46 1344.00 4.70 o 3 1 2 1488.66 1452.04 5.85 o 4 1 2 2417.05 2516.43 9.11 o 5 1 2 26.76 28.50 0.69 o 6 1 2 349.22 353.40 4.49 o 7 1 2 149.15 152.02 3.33 o 8 1 2 40.24 45.42 1.19 o 9 1 2 66.15 73.79 1.74 o 10 1 2 3.49 2.79 0.25 o 11 1 2 11.59 10.70 0.29 o -9 2 2 7.05 4.82 0.33 o -8 2 2 82.43 76.49 1.85 o -7 2 2 50.11 47.81 1.41 o -6 2 2 43.53 44.03 1.21 o -5 2 2 31.12 25.77 0.67 o -4 2 2 204.80 190.39 2.63 o -3 2 2 165.82 162.94 2.10 o -2 2 2 47.06 42.58 0.95 o -1 2 2 1973.05 1894.10 5.49 o 0 2 2 3151.85 3279.78 13.16 o 1 2 2 1983.08 1947.43 5.56 o 2 2 2 48.17 46.42 0.99 o 3 2 2 166.31 160.11 2.08 o 4 2 2 204.68 198.33 2.67 o 5 2 2 30.24 26.62 0.68 o 6 2 2 43.75 44.77 1.22 o 7 2 2 49.26 54.72 1.48 o 8 2 2 81.70 91.32 2.00 o 9 2 2 7.36 6.61 0.35 o 10 2 2 2.48 3.04 0.25 o 11 2 2 1.16 0.46 0.17 o -9 3 2 138.38 122.02 3.09 o -8 3 2 4.34 5.83 0.34 o -7 3 2 144.41 134.40 3.26 o -6 3 2 42.68 46.92 1.29 o -5 3 2 89.08 85.06 2.16 o -4 3 2 413.32 396.57 4.04 o -3 3 2 42.29 47.20 1.26 o -2 3 2 235.93 217.43 2.36 o -1 3 2 65.60 53.28 1.09 o 0 3 2 1922.07 1906.08 12.28 o 1 3 2 65.20 53.88 1.10 o 2 3 2 232.97 221.59 2.39 o 3 3 2 39.77 45.85 1.25 o 4 3 2 412.04 417.86 4.14 o 5 3 2 89.21 87.88 2.16 o 6 3 2 42.08 45.63 1.27 o 7 3 2 143.48 139.68 3.30 o 8 3 2 4.19 5.88 0.35 o 9 3 2 138.91 149.88 3.38 o 10 3 2 12.17 14.53 0.39 o 11 3 2 0.41 1.08 0.17 o -8 4 2 9.46 8.34 0.36 o -7 4 2 25.47 27.43 0.79 o -6 4 2 198.80 194.13 3.75 o -5 4 2 131.73 129.74 2.81 o -4 4 2 115.43 119.75 2.42 o -3 4 2 750.16 770.82 5.52 o -2 4 2 62.79 54.46 1.39 o -1 4 2 478.98 498.58 3.82 o 0 4 2 48.82 50.58 0.86 o 1 4 2 484.42 517.49 3.90 o 2 4 2 64.25 60.37 1.45 o 3 4 2 752.15 813.74 5.67 o 4 4 2 117.18 122.71 2.46 o 5 4 2 130.80 146.21 2.96 o 6 4 2 198.94 198.42 3.76 o 7 4 2 25.25 27.43 0.66 o 8 4 2 9.07 8.72 0.37 o 9 4 2 16.60 18.82 0.48 o 10 4 2 2.96 2.64 0.23 o -8 5 2 3.09 3.50 0.30 o -7 5 2 67.27 65.71 1.70 o -6 5 2 64.49 65.81 1.64 o -5 5 2 41.32 38.88 1.21 o -4 5 2 2.56 4.43 0.23 o -3 5 2 530.47 532.82 5.11 o -2 5 2 425.73 419.04 4.22 o -1 5 2 672.92 728.85 5.32 o 0 5 2 146.52 148.93 5.66 o 1 5 2 673.05 758.94 5.43 o 2 5 2 424.91 435.04 4.31 o 3 5 2 529.92 554.25 5.21 o 4 5 2 2.46 4.95 0.23 o 5 5 2 40.82 42.40 1.26 o 6 5 2 65.16 71.96 1.72 o 7 5 2 67.91 75.14 1.78 o 8 5 2 3.03 3.46 0.30 o 9 5 2 14.54 14.73 0.38 o 10 5 2 1.12 1.12 0.18 o -8 6 2 15.51 13.20 0.40 o -7 6 2 21.35 19.06 0.49 o -6 6 2 221.66 207.44 4.15 o -5 6 2 50.15 54.95 1.50 o -4 6 2 119.31 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