#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203630.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_2203630_Fobs loop_ _publ_author_name 'Johansson, Dorte' 'Larsen, Frank B.' 'Bond, Andrew D.' 'Nielsen, Poul' _publ_section_title ; (1R,2R)-1,3-Bis(tert-butyldimethylsilyloxy)-2-(4-hydroxybutanamido)-1-(4-nitrophenyl)propane ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o907 _journal_page_last o908 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.288 _cell_angle_gamma 90.000 _cell_length_a 14.9014 _cell_length_b 12.0241 _cell_length_c 17.2103 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.9479 _[local]_cod_data_source_file lh6210Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pn0301 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.38 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 3 0 0 478.89 471.94 16.92 o 4 0 0 695.21 719.69 21.45 o 5 0 0 1090.65 1080.74 28.97 o 6 0 0 4647.81 5056.68 107.46 o 7 0 0 659.30 559.94 38.15 o 8 0 0 1710.68 1662.39 61.31 o 9 0 0 14.61 -29.01 36.08 o 10 0 0 18.99 58.70 32.51 o 11 0 0 298.94 242.26 40.90 o 12 0 0 2.18 9.84 39.45 o 13 0 0 161.23 142.24 44.46 o 14 0 0 20.41 23.39 45.27 o 15 0 0 8.72 115.30 53.74 o 3 1 0 817.46 707.17 15.62 o 4 1 0 11727.91 10363.35 116.22 o 5 1 0 486.19 484.08 18.22 o 6 1 0 1024.89 1294.18 40.40 o 7 1 0 1847.80 1794.82 34.92 o 8 1 0 207.96 262.72 18.12 o 9 1 0 596.34 589.72 24.58 o 10 1 0 513.56 499.49 45.74 o 11 1 0 1171.71 1320.43 46.86 o 12 1 0 306.16 346.90 38.84 o 13 1 0 67.01 47.25 30.05 o 14 1 0 2.62 -30.80 30.80 o 15 1 0 116.95 58.21 35.14 o 1 2 0 7255.53 7024.89 110.42 o 2 2 0 8981.65 8563.19 133.36 o 3 2 0 2416.00 2209.15 39.93 o 4 2 0 1420.04 1453.50 26.21 o 5 2 0 884.52 669.88 19.45 o 6 2 0 119.79 127.40 11.92 o 7 2 0 1325.77 1471.45 31.96 o 8 2 0 40.63 21.48 13.39 o 9 2 0 889.83 829.39 24.76 o 10 2 0 261.47 237.88 23.55 o 11 2 0 348.91 296.88 30.21 o 12 2 0 3.53 15.77 26.86 o 13 2 0 11.69 5.49 29.41 o 14 2 0 93.64 153.90 52.40 o 15 2 0 51.53 70.02 37.45 o 1 3 0 1146.74 1190.64 31.36 o 2 3 0 1384.41 1255.51 35.85 o 3 3 0 1098.11 1166.56 33.24 o 4 3 0 2899.89 2585.23 40.77 o 5 3 0 2294.78 2112.86 36.15 o 6 3 0 114.03 107.31 18.96 o 7 3 0 84.15 82.03 13.48 o 8 3 0 235.72 220.73 16.26 o 9 3 0 350.96 390.65 32.18 o 10 3 0 505.22 635.23 27.77 o 11 3 0 61.37 84.33 30.81 o 12 3 0 103.14 129.41 35.26 o 13 3 0 35.47 18.89 36.94 o 14 3 0 30.72 -43.67 46.45 o 15 3 0 64.64 108.11 74.95 o 0 4 0 815.22 896.23 31.58 o 1 4 0 1182.42 1146.65 33.38 o 2 4 0 962.83 936.10 31.69 o 3 4 0 59.67 45.97 14.58 o 4 4 0 800.76 889.64 32.76 o 5 4 0 3656.90 3310.86 50.57 o 6 4 0 152.17 125.36 13.79 o 7 4 0 196.24 203.28 16.24 o 8 4 0 543.82 444.41 29.54 o 9 4 0 2.19 26.45 17.53 o 10 4 0 48.20 24.86 19.12 o 11 4 0 61.37 20.10 38.11 o 12 4 0 80.85 124.15 38.48 o 13 4 0 121.54 112.70 38.31 o 14 4 0 159.91 194.24 58.94 o 1 5 0 282.61 361.02 23.57 o 2 5 0 342.91 456.27 31.85 o 3 5 0 803.28 808.57 44.05 o 4 5 0 1052.33 1139.92 47.43 o 5 5 0 970.85 982.90 60.22 o 6 5 0 513.72 489.25 21.23 o 7 5 0 66.57 95.68 20.77 o 8 5 0 112.46 148.01 20.31 o 9 5 0 781.88 744.52 29.90 o 10 5 0 218.13 208.19 22.24 o 11 5 0 132.31 89.71 51.23 o 12 5 0 6.02 55.35 43.15 o 13 5 0 81.16 111.62 49.04 o 14 5 0 44.94 -11.91 63.90 o 0 6 0 568.52 611.70 34.64 o 1 6 0 1182.16 1162.32 43.88 o 2 6 0 1037.04 1127.05 50.00 o 3 6 0 101.06 104.76 20.55 o 4 6 0 943.83 1091.24 43.20 o 5 6 0 93.07 99.29 23.47 o 6 6 0 212.32 241.18 26.82 o 7 6 0 292.22 269.22 24.07 o 8 6 0 858.68 793.22 37.00 o 9 6 0 2280.96 2276.55 61.54 o 10 6 0 108.00 105.93 26.58 o 11 6 0 600.74 648.23 58.41 o 12 6 0 11.92 24.32 45.40 o 13 6 0 21.68 11.72 50.00 o 1 7 0 405.87 500.58 33.86 o 2 7 0 1732.91 1710.73 54.04 o 3 7 0 908.26 843.83 42.24 o 4 7 0 200.13 159.68 26.16 o 5 7 0 496.65 492.49 34.74 o 6 7 0 265.61 286.66 30.69 o 7 7 0 380.32 361.36 28.78 o 8 7 0 502.46 349.85 29.30 o 9 7 0 152.48 169.07 27.98 o 10 7 0 412.22 404.36 51.84 o 11 7 0 1007.45 908.09 67.69 o 12 7 0 139.18 147.03 52.02 o 13 7 0 52.58 48.71 53.19 o 0 8 0 1538.79 1522.64 56.65 o 1 8 0 412.86 335.67 29.30 o 2 8 0 322.63 351.75 31.04 o 3 8 0 199.86 197.88 30.62 o 4 8 0 334.77 279.96 30.71 o 5 8 0 126.94 147.63 30.61 o 6 8 0 275.52 285.41 49.85 o 7 8 0 270.80 280.95 35.80 o 8 8 0 362.36 383.04 48.00 o 9 8 0 481.28 566.85 54.70 o 10 8 0 468.77 544.70 38.84 o 11 8 0 92.01 112.16 52.33 o 12 8 0 39.91 66.56 89.79 o 1 9 0 565.90 655.18 43.83 o 2 9 0 230.18 233.35 31.36 o 3 9 0 57.48 -3.04 30.98 o 4 9 0 538.85 541.13 40.85 o 5 9 0 712.75 733.31 46.90 o 6 9 0 595.49 662.33 45.89 o 7 9 0 583.64 581.93 46.17 o 8 9 0 158.31 202.95 33.45 o 9 9 0 3.70 56.85 33.28 o 10 9 0 64.55 81.34 43.65 o 11 9 0 172.51 100.22 53.87 o 0 10 0 18.20 -14.32 58.39 o 1 10 0 25.67 8.91 42.64 o 2 10 0 71.29 38.05 43.62 o 3 10 0 561.50 619.13 58.90 o 4 10 0 394.78 367.08 43.02 o 5 10 0 28.30 91.17 38.24 o 6 10 0 7.13 -39.48 40.24 o 7 10 0 31.45 21.05 41.69 o 8 10 0 69.79 30.75 43.25 o 9 10 0 57.85 107.23 45.80 o 1 11 0 1.58 5.86 49.45 o 2 11 0 88.21 87.05 49.45 o 3 11 0 332.43 312.34 52.38 o 4 11 0 137.48 99.83 51.60 o 5 11 0 25.55 -16.55 54.26 o 6 11 0 130.12 106.71 45.21 o 7 11 0 84.21 102.94 48.01 o 0 12 0 33.45 -29.75 78.78 o 1 12 0 53.14 39.99 55.51 o 2 12 0 29.65 18.52 55.50 o 3 12 0 45.08 0.14 90.90 o 4 12 0 5.31 16.30 58.37 o 5 12 0 216.76 197.81 60.53 o -15 0 1 128.30 245.95 58.39 o -14 0 1 259.98 293.76 53.72 o -13 0 1 92.08 71.61 84.28 o -12 0 1 2.63 118.16 39.76 o -11 0 1 1115.63 1110.57 63.10 o -10 0 1 1036.36 1225.16 61.06 o -9 0 1 739.83 753.33 48.40 o -8 0 1 3260.14 3311.90 94.48 o -7 0 1 3.24 12.64 20.94 o -6 0 1 1708.63 1648.14 52.69 o -5 0 1 450.12 449.39 30.57 o -4 0 1 2546.63 2419.76 123.67 o -3 0 1 5706.94 5988.46 107.87 o 3 0 1 29090.74 25820.97 356.92 o 4 0 1 12523.84 11519.46 168.91 o 5 0 1 317.57 298.76 18.13 o 6 0 1 237.21 263.61 19.18 o 7 0 1 10.45 10.16 13.78 o 8 0 1 1226.98 1161.56 52.57 o 9 0 1 782.10 802.33 49.84 o 10 0 1 373.60 376.18 42.16 o 11 0 1 1617.22 1598.70 72.24 o 12 0 1 6.50 28.35 38.09 o 13 0 1 155.11 215.55 46.50 o 14 0 1 24.97 5.54 43.61 o 15 0 1 51.27 110.89 84.28 o -15 1 1 8.67 82.08 36.09 o -14 1 1 164.52 142.77 37.93 o -13 1 1 21.19 26.37 37.53 o -12 1 1 471.70 532.11 36.55 o -11 1 1 288.72 313.52 30.66 o -10 1 1 1290.14 1327.90 44.31 o -9 1 1 79.69 80.50 21.21 o -8 1 1 53.90 39.21 17.47 o -7 1 1 54.92 25.46 10.14 o -6 1 1 730.32 633.29 21.52 o -5 1 1 2059.78 1856.41 31.11 o -4 1 1 3437.70 2986.64 41.23 o -3 1 1 6568.37 6740.52 97.88 o 3 1 1 6752.47 6991.81 80.23 o 4 1 1 18315.45 18250.59 196.31 o 5 1 1 4388.61 3863.68 53.32 o 6 1 1 21.02 9.11 10.09 o 7 1 1 142.41 118.07 13.22 o 8 1 1 284.28 331.91 25.20 o 9 1 1 432.62 360.53 21.96 o 10 1 1 123.80 102.79 18.01 o 11 1 1 615.38 684.50 38.27 o 12 1 1 29.28 19.42 26.57 o 13 1 1 0.08 18.50 35.86 o 14 1 1 79.85 80.81 33.58 o 15 1 1 17.83 -3.29 35.60 o -15 2 1 15.63 52.08 41.82 o -14 2 1 13.04 6.13 32.80 o -13 2 1 231.12 236.69 34.24 o -12 2 1 72.14 80.44 27.60 o -11 2 1 129.12 151.32 26.99 o -10 2 1 169.63 157.30 24.48 o -9 2 1 163.73 199.13 16.48 o -8 2 1 906.00 892.76 30.22 o -7 2 1 1855.69 1775.27 34.70 o -6 2 1 232.04 211.97 16.19 o -5 2 1 136.78 121.22 9.56 o -4 2 1 5428.19 4970.34 63.56 o -3 2 1 4750.40 4420.10 62.78 o -2 2 1 5228.18 5228.35 77.54 o -1 2 1 18685.72 18362.70 226.69 o 0 2 1 4781.01 4590.96 99.71 o 1 2 1 7574.32 8305.79 152.58 o 2 2 1 6849.10 6259.01 111.68 o 3 2 1 851.82 780.30 23.13 o 4 2 1 2132.11 1839.99 34.34 o 5 2 1 593.30 574.28 38.80 o 6 2 1 3700.09 3443.73 51.76 o 7 2 1 438.01 406.12 19.68 o 8 2 1 744.58 761.51 26.19 o 9 2 1 25.28 29.37 15.46 o 10 2 1 24.10 31.38 17.98 o 11 2 1 134.54 169.87 28.27 o 12 2 1 36.28 31.76 30.24 o 13 2 1 12.68 -20.30 29.64 o 14 2 1 63.48 70.55 33.43 o 15 2 1 23.88 29.74 36.67 o -15 3 1 109.15 117.78 46.98 o -14 3 1 131.00 163.88 43.90 o -13 3 1 92.10 131.25 32.12 o -12 3 1 165.14 146.78 29.24 o -11 3 1 149.17 145.40 26.96 o -10 3 1 577.86 596.80 59.24 o -9 3 1 173.68 157.20 16.45 o -8 3 1 1386.52 1122.62 39.84 o -7 3 1 432.40 412.84 19.59 o -6 3 1 2476.50 2219.17 38.60 o -5 3 1 925.77 1093.42 24.93 o -4 3 1 485.77 662.10 29.72 o -3 3 1 95.46 111.56 10.10 o -2 3 1 3785.83 3808.09 56.21 o -1 3 1 4594.01 4958.76 69.79 o 0 3 1 741.89 755.38 22.63 o 1 3 1 2148.30 2375.64 68.11 o 2 3 1 2277.02 2089.98 46.71 o 3 3 1 2066.86 1846.34 44.09 o 4 3 1 69.21 55.60 10.82 o 5 3 1 4166.02 4286.81 65.78 o 6 3 1 4916.75 5129.49 77.87 o 7 3 1 265.12 234.41 23.22 o 8 3 1 541.18 601.63 29.66 o 9 3 1 88.98 119.69 19.25 o 10 3 1 537.98 592.67 36.57 o 11 3 1 99.32 84.73 31.02 o 12 3 1 243.29 172.16 37.14 o 13 3 1 47.73 -7.14 38.03 o 14 3 1 20.66 33.83 41.41 o 15 3 1 51.94 -35.41 58.13 o -14 4 1 16.23 30.21 49.75 o -13 4 1 147.12 144.21 38.30 o -12 4 1 272.44 293.63 38.30 o -11 4 1 239.89 243.50 33.26 o -10 4 1 231.11 238.05 24.03 o -9 4 1 379.39 433.61 28.91 o -8 4 1 471.97 412.99 21.32 o -7 4 1 264.19 265.46 19.26 o -6 4 1 2158.65 2192.80 40.13 o -5 4 1 222.00 218.67 15.04 o -4 4 1 962.05 874.43 24.16 o -3 4 1 1824.23 2099.37 64.14 o -2 4 1 371.01 336.26 22.81 o -1 4 1 489.28 392.57 24.17 o 0 4 1 347.03 358.88 23.62 o 1 4 1 2166.64 2377.06 63.10 o 2 4 1 736.80 851.69 44.66 o 3 4 1 900.03 1010.90 34.16 o 4 4 1 106.36 75.67 16.13 o 5 4 1 501.93 538.46 19.71 o 6 4 1 99.52 69.20 19.26 o 7 4 1 68.28 86.94 14.94 o 8 4 1 541.65 516.08 25.22 o 9 4 1 71.01 45.67 17.89 o 10 4 1 438.32 408.39 38.53 o 11 4 1 172.72 162.69 33.29 o 12 4 1 56.95 75.68 53.71 o 13 4 1 138.13 162.71 41.60 o 14 4 1 44.15 -50.13 50.13 o -14 5 1 57.01 76.46 52.68 o -13 5 1 31.19 68.38 49.37 o -12 5 1 41.20 27.84 41.67 o -11 5 1 218.82 227.36 43.84 o -10 5 1 106.75 83.88 30.10 o -9 5 1 268.75 317.10 23.72 o -8 5 1 42.88 45.75 17.30 o -7 5 1 123.46 85.10 15.99 o -6 5 1 1248.79 1252.28 30.34 o -5 5 1 743.04 752.37 35.50 o -4 5 1 629.86 501.91 30.56 o -3 5 1 638.79 691.60 57.06 o -2 5 1 566.84 548.40 27.93 o -1 5 1 2112.55 2289.43 42.34 o 0 5 1 1807.14 1963.41 38.44 o 1 5 1 2636.28 2444.70 56.72 o 2 5 1 312.51 306.79 24.14 o 3 5 1 99.09 96.57 37.17 o 4 5 1 212.28 192.54 20.36 o 5 5 1 465.96 453.82 29.95 o 6 5 1 319.49 351.72 23.45 o 7 5 1 598.52 566.31 24.09 o 8 5 1 235.44 266.10 20.10 o 9 5 1 736.94 802.72 30.95 o 10 5 1 42.49 61.70 21.62 o 11 5 1 11.58 48.80 40.46 o 12 5 1 58.55 80.52 49.03 o 13 5 1 50.50 65.55 85.39 o 14 5 1 18.66 -51.60 51.60 o -13 6 1 140.38 168.83 51.20 o -12 6 1 36.08 -12.33 43.91 o -11 6 1 13.04 -19.23 40.30 o -10 6 1 133.91 108.47 26.96 o -9 6 1 1089.95 1073.71 42.35 o -8 6 1 663.35 640.09 34.80 o -7 6 1 603.33 529.95 42.14 o -6 6 1 1038.61 1041.50 44.20 o -5 6 1 21.33 34.43 22.46 o -4 6 1 232.29 233.61 23.96 o -3 6 1 78.62 93.35 25.77 o -2 6 1 2877.94 2715.28 65.20 o -1 6 1 940.76 1001.70 29.25 o 0 6 1 157.74 203.02 19.00 o 1 6 1 1392.84 1304.43 43.22 o 2 6 1 88.12 88.08 20.11 o 3 6 1 123.00 133.37 22.74 o 4 6 1 716.24 741.57 37.13 o 5 6 1 199.86 180.00 28.14 o 6 6 1 284.37 249.01 26.81 o 7 6 1 533.41 572.75 34.71 o 8 6 1 1412.10 1552.00 47.55 o 9 6 1 113.99 162.81 25.98 o 10 6 1 7.76 27.97 26.07 o 11 6 1 240.82 171.27 65.56 o 12 6 1 116.51 160.76 48.97 o 13 6 1 13.06 -25.50 48.18 o -13 7 1 53.36 8.57 51.40 o -12 7 1 206.96 155.62 52.28 o -11 7 1 126.95 165.65 48.95 o -10 7 1 192.04 159.04 33.79 o -9 7 1 411.02 406.76 31.79 o -8 7 1 864.89 1025.38 42.82 o -7 7 1 968.10 925.78 48.00 o -6 7 1 568.37 501.62 53.55 o -5 7 1 1849.93 1836.20 59.69 o -4 7 1 228.11 215.68 26.07 o -3 7 1 1352.48 1374.84 49.94 o -2 7 1 127.32 140.37 23.20 o -1 7 1 159.03 156.45 17.73 o 0 7 1 598.78 600.93 26.94 o 1 7 1 406.00 421.00 29.00 o 2 7 1 69.58 78.48 22.96 o 3 7 1 325.46 347.85 28.51 o 4 7 1 772.39 852.31 42.75 o 5 7 1 478.08 414.62 32.52 o 6 7 1 29.11 34.42 27.59 o 7 7 1 190.59 132.55 24.69 o 8 7 1 337.12 291.72 28.49 o 9 7 1 9.77 -17.85 26.66 o 10 7 1 13.67 -2.77 28.95 o 11 7 1 123.75 90.61 35.80 o 12 7 1 78.81 135.19 69.41 o 13 7 1 105.54 145.89 54.13 o -12 8 1 6.75 31.26 50.12 o -11 8 1 83.25 156.05 49.24 o -10 8 1 531.80 455.87 42.74 o -9 8 1 8.91 29.29 32.68 o -8 8 1 651.43 605.06 38.02 o -7 8 1 168.32 174.58 33.87 o -6 8 1 335.54 377.29 41.79 o -5 8 1 1084.07 1175.97 52.31 o -4 8 1 556.42 547.70 46.51 o -3 8 1 358.11 428.31 42.65 o -2 8 1 217.42 232.29 27.60 o -1 8 1 158.13 165.39 20.46 o 0 8 1 288.91 348.30 23.25 o 1 8 1 540.88 521.55 36.24 o 2 8 1 284.38 309.27 29.81 o 3 8 1 227.24 229.29 36.07 o 4 8 1 192.22 218.90 29.80 o 5 8 1 250.83 249.10 32.03 o 6 8 1 313.03 311.46 34.56 o 7 8 1 242.42 273.89 35.38 o 8 8 1 82.03 85.03 28.80 o 9 8 1 474.40 434.40 35.47 o 10 8 1 7.06 -26.10 32.07 o 11 8 1 21.09 35.56 38.61 o 12 8 1 12.28 -61.37 67.76 o -11 9 1 119.33 190.96 55.72 o -10 9 1 22.36 2.82 62.44 o -9 9 1 321.19 325.59 35.50 o -8 9 1 150.61 165.81 48.85 o -7 9 1 796.80 794.70 53.73 o -6 9 1 172.55 216.00 36.44 o -5 9 1 33.38 50.69 33.65 o -4 9 1 235.38 264.43 34.02 o -3 9 1 397.27 396.51 44.18 o -2 9 1 26.68 56.41 30.33 o -1 9 1 612.41 556.53 50.23 o 0 9 1 24.08 22.31 36.81 o 1 9 1 502.99 546.70 38.42 o 2 9 1 683.89 678.38 44.42 o 3 9 1 537.10 530.29 40.33 o 4 9 1 231.59 197.25 33.36 o 5 9 1 144.21 156.89 34.93 o 6 9 1 61.77 53.02 35.90 o 7 9 1 338.14 331.07 39.07 o 8 9 1 458.87 402.88 38.17 o 9 9 1 68.18 93.28 34.99 o 10 9 1 23.49 73.22 43.02 o 11 9 1 17.18 18.75 73.82 o -9 10 1 125.42 121.72 46.44 o -8 10 1 93.25 109.91 50.45 o -7 10 1 169.70 202.21 53.23 o -6 10 1 194.05 193.56 50.69 o -5 10 1 272.95 229.28 39.44 o -4 10 1 466.67 515.79 43.50 o -3 10 1 29.60 37.79 43.82 o -2 10 1 128.35 187.20 43.24 o -1 10 1 4.37 6.14 54.26 o 0 10 1 74.22 73.54 42.85 o 1 10 1 74.75 60.58 42.44 o 2 10 1 255.71 254.70 45.57 o 3 10 1 18.80 6.55 50.49 o 4 10 1 320.98 298.47 38.75 o 5 10 1 19.50 14.06 38.53 o 6 10 1 8.15 -13.50 39.87 o 7 10 1 119.71 60.63 41.97 o 8 10 1 141.64 208.13 36.83 o 9 10 1 23.35 39.60 37.51 o -7 11 1 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