#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012651.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_2012651_Fobs loop_ _publ_author_name 'Crisma, Marco' 'Toniolo, Claudio' _publ_section_title ; Reactive intermediates in peptide synthesis. ortho-Nitrophenyl N^{\a^}-para-toluenesulfonyl-\a-aminoisobutyrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o215 _journal_page_last o217 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.100 _cell_angle_gamma 90.000 _cell_length_a 36.4490 _cell_length_b 9.0820 _cell_length_c 11.6360 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file sk1532Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MOR182' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 6 0 0 367.23 441.79 16.50 o 8 0 0 29862.57 26583.34 142.00 o 10 0 0 59389.67 51546.60 222.83 o 12 0 0 40334.42 36930.48 208.87 o 14 0 0 327.90 347.97 24.92 o 16 0 0 8918.10 7967.76 113.56 o 18 0 0 2453.45 2637.23 70.56 o 20 0 0 1.20 19.31 27.03 o 22 0 0 1.90 0.09 25.80 o 24 0 0 7297.49 6993.79 135.68 o 26 0 0 20.07 0.09 49.67 o 28 0 0 8776.64 8617.19 168.76 o 30 0 0 2363.18 2170.86 93.47 o 32 0 0 59.63 0.09 50.73 o 34 0 0 25.86 0.09 43.88 o 36 0 0 21.72 0.09 47.30 o 38 0 0 31.24 0.09 55.20 o 40 0 0 870.02 1011.10 86.53 o 42 0 0 33.77 24.40 63.45 o 3 1 0 47442.31 40744.58 95.69 o 5 1 0 2900.29 2827.90 70.87 o 7 1 0 5978.80 5371.50 45.20 o 9 1 0 57269.27 50543.33 333.80 o 11 1 0 34964.92 32252.22 191.19 o 13 1 0 470.55 324.76 22.20 o 15 1 0 32149.13 30456.43 372.81 o 17 1 0 1276.34 1210.11 34.07 o 19 1 0 375.88 264.21 18.49 o 21 1 0 1.11 3.53 18.01 o 23 1 0 224.87 232.09 20.31 o 25 1 0 2412.35 2306.82 116.46 o 27 1 0 14.02 0.09 37.59 o 29 1 0 432.97 365.15 30.44 o 31 1 0 186.13 198.57 27.54 o 33 1 0 86.53 87.07 18.68 o 35 1 0 96.05 84.21 24.39 o 37 1 0 279.92 367.58 40.83 o 39 1 0 31.43 27.49 26.76 o 41 1 0 210.34 235.06 33.57 o 43 1 0 133.49 136.85 39.78 o 0 2 0 24781.80 20839.01 121.90 o 2 2 0 513.26 342.85 11.91 o 4 2 0 23550.75 22067.10 94.51 o 6 2 0 9442.34 10108.83 68.94 o 8 2 0 2011.61 1869.72 59.28 o 10 2 0 22316.13 20506.38 114.89 o 12 2 0 2464.58 2554.15 120.54 o 14 2 0 2523.65 2672.88 46.50 o 16 2 0 777.01 613.30 25.19 o 18 2 0 8310.32 8198.75 90.79 o 20 2 0 231.06 270.21 27.16 o 22 2 0 205.64 189.49 20.31 o 24 2 0 383.54 338.80 25.80 o 26 2 0 740.28 681.79 35.95 o 28 2 0 1013.72 934.72 42.32 o 30 2 0 7.65 8.03 14.98 o 32 2 0 420.59 407.64 34.69 o 34 2 0 8.75 15.75 17.42 o 36 2 0 18.67 42.15 30.08 o 38 2 0 22.47 30.54 33.94 o 40 2 0 56.70 68.91 28.82 o 42 2 0 3.90 25.01 38.85 o 1 3 0 527.12 622.99 21.02 o 3 3 0 13184.01 13378.54 95.62 o 5 3 0 2.29 7.44 13.69 o 7 3 0 315.05 314.01 15.65 o 9 3 0 7094.03 7681.95 93.07 o 11 3 0 2152.22 1878.62 39.53 o 13 3 0 632.90 654.26 25.82 o 15 3 0 1083.50 1094.65 33.45 o 17 3 0 6825.36 7092.43 119.62 o 19 3 0 2674.88 2623.98 56.24 o 21 3 0 48.42 40.41 26.87 o 23 3 0 4.59 30.67 17.63 o 25 3 0 1072.19 900.27 41.50 o 27 3 0 7.00 16.91 20.69 o 29 3 0 117.72 100.22 27.24 o 31 3 0 423.39 451.62 34.94 o 33 3 0 18.57 39.84 34.88 o 35 3 0 10.77 24.80 33.01 o 37 3 0 127.42 103.21 69.77 o 39 3 0 1.16 30.28 36.24 o 41 3 0 53.89 51.76 33.15 o 0 4 0 18728.06 17342.07 162.97 o 2 4 0 5953.38 6142.19 68.51 o 4 4 0 1583.74 1387.00 34.13 o 6 4 0 5963.20 6232.63 164.07 o 8 4 0 3466.70 3765.60 58.52 o 10 4 0 3146.20 3005.93 53.55 o 12 4 0 3657.70 3294.26 60.25 o 14 4 0 777.89 627.17 28.61 o 16 4 0 1242.75 1278.86 40.78 o 18 4 0 56.12 23.79 16.91 o 20 4 0 46.45 39.19 17.60 o 22 4 0 51.17 27.53 23.99 o 24 4 0 123.41 109.52 21.64 o 26 4 0 997.54 1036.91 88.07 o 28 4 0 27.86 25.35 21.40 o 30 4 0 77.95 78.08 24.20 o 32 4 0 98.41 81.97 33.53 o 34 4 0 33.84 33.80 28.96 o 36 4 0 0.08 0.09 35.86 o 38 4 0 1.00 19.74 38.24 o 40 4 0 5.32 0.09 38.58 o 1 5 0 109.02 157.35 16.07 o 3 5 0 3560.07 3028.87 55.85 o 5 5 0 119.61 156.84 16.32 o 7 5 0 320.76 347.35 21.75 o 9 5 0 1872.57 1837.62 46.15 o 11 5 0 455.45 405.18 23.79 o 13 5 0 1048.03 1066.22 38.08 o 15 5 0 958.71 857.59 36.05 o 17 5 0 44.58 37.22 18.60 o 19 5 0 49.49 47.76 23.74 o 21 5 0 532.11 468.09 32.89 o 23 5 0 88.23 8.79 19.24 o 25 5 0 139.48 190.15 26.92 o 27 5 0 78.36 80.15 27.18 o 29 5 0 57.24 59.93 33.28 o 31 5 0 210.86 207.32 30.86 o 33 5 0 0.79 0.09 22.93 o 35 5 0 1.60 6.85 35.37 o 37 5 0 0.26 39.93 32.35 o 39 5 0 12.15 6.67 27.04 o 0 6 0 1600.74 1334.06 59.33 o 2 6 0 63.18 68.72 15.96 o 4 6 0 2638.31 2241.19 133.40 o 6 6 0 143.05 88.25 29.58 o 8 6 0 774.37 755.35 34.44 o 10 6 0 310.23 321.16 24.75 o 12 6 0 1249.67 1268.36 44.63 o 14 6 0 237.16 268.82 26.10 o 16 6 0 823.61 836.69 39.62 o 18 6 0 663.06 553.88 34.26 o 20 6 0 21.00 6.58 17.38 o 22 6 0 148.67 183.66 23.83 o 24 6 0 229.28 262.38 33.94 o 26 6 0 162.32 155.93 27.15 o 28 6 0 44.85 24.95 35.20 o 30 6 0 78.28 23.90 33.74 o 32 6 0 227.78 230.63 36.29 o 34 6 0 9.46 12.41 38.37 o 36 6 0 4.19 29.89 42.07 o 1 7 0 4.10 24.66 23.21 o 3 7 0 0.43 16.50 23.40 o 5 7 0 335.87 325.26 26.60 o 7 7 0 811.20 752.57 37.19 o 9 7 0 383.59 352.05 30.12 o 11 7 0 5.93 5.88 24.38 o 13 7 0 696.19 687.23 37.36 o 15 7 0 1.06 10.03 21.98 o 17 7 0 136.00 196.83 29.68 o 19 7 0 279.22 314.79 31.02 o 21 7 0 81.20 75.59 29.22 o 23 7 0 860.33 951.87 54.47 o 25 7 0 123.50 128.30 48.75 o 27 7 0 15.80 17.86 34.62 o 29 7 0 53.56 49.06 36.42 o 31 7 0 88.77 78.06 36.80 o 33 7 0 10.20 9.10 19.15 o 0 8 0 34.90 29.05 41.95 o 2 8 0 984.11 855.56 43.44 o 4 8 0 136.43 102.68 25.38 o 6 8 0 1592.60 1592.03 60.59 o 8 8 0 977.16 984.42 46.31 o 10 8 0 238.35 294.42 32.73 o 12 8 0 716.81 591.20 39.96 o 14 8 0 59.07 36.38 33.45 o 16 8 0 4.56 47.00 31.90 o 18 8 0 619.61 616.50 41.39 o 20 8 0 44.48 58.33 34.05 o 22 8 0 1407.76 1390.39 68.53 o 24 8 0 141.47 108.03 31.21 o 26 8 0 292.56 357.96 48.54 o 28 8 0 72.58 66.33 39.21 o 30 8 0 73.88 15.18 42.82 o 1 9 0 0.50 0.09 29.23 o 3 9 0 170.36 187.90 30.60 o 5 9 0 2.38 9.98 30.88 o 7 9 0 47.69 21.24 32.70 o 9 9 0 351.41 397.92 40.14 o 11 9 0 24.82 19.57 33.63 o 13 9 0 192.53 182.08 31.50 o 15 9 0 67.20 70.41 30.33 o 17 9 0 22.16 2.37 36.45 o 19 9 0 734.17 704.90 52.27 o 21 9 0 53.42 30.23 39.00 o 23 9 0 126.77 174.35 37.02 o 25 9 0 22.80 0.09 37.01 o 0 10 0 201.40 177.45 51.95 o 2 10 0 29.12 35.61 28.13 o 4 10 0 277.27 309.82 36.64 o 6 10 0 65.58 63.85 37.36 o 8 10 0 217.60 213.88 36.14 o 10 10 0 12.01 17.54 23.32 o 12 10 0 66.49 31.35 37.44 o 14 10 0 3.88 36.85 34.92 o 16 10 0 16.43 20.67 37.14 o 18 10 0 46.52 66.44 38.16 o 20 10 0 45.28 21.32 46.63 o 1 11 0 0.10 37.81 38.03 o 3 11 0 9.77 0.09 40.25 o 5 11 0 66.99 22.02 27.43 o 7 11 0 37.55 0.09 42.76 o 9 11 0 35.62 16.02 41.40 o -43 1 1 23.90 54.41 54.41 o -41 1 1 35.18 4.65 55.47 o -39 1 1 101.90 73.28 56.08 o -37 1 1 132.42 60.20 56.17 o -35 1 1 110.20 85.66 29.75 o -33 1 1 27.72 0.09 48.27 o -31 1 1 548.35 487.08 47.74 o -29 1 1 1424.51 1344.59 70.30 o -27 1 1 637.54 655.31 48.36 o -25 1 1 625.47 617.93 44.14 o -23 1 1 83.87 122.51 22.29 o -21 1 1 917.33 1047.61 48.27 o -19 1 1 300.57 270.39 27.03 o -17 1 1 9315.64 9060.39 123.30 o -15 1 1 22475.13 21864.76 180.26 o -13 1 1 6036.51 5606.19 84.34 o -11 1 1 5981.15 5547.13 78.28 o -9 1 1 46.77 53.45 9.65 o -7 1 1 402.69 351.84 17.29 o -5 1 1 84553.29 70195.70 203.61 o -3 1 1 5653.42 5939.07 54.68 o -1 1 1 1725.28 1917.94 29.49 o 1 1 1 16283.83 15852.06 87.67 o 3 1 1 149.29 169.73 10.88 o 5 1 1 2197.94 2046.15 38.61 o 7 1 1 11127.80 10155.65 93.99 o 9 1 1 34861.22 33294.62 187.98 o 11 1 1 9889.43 9103.84 121.66 o 13 1 1 11158.64 10629.47 127.25 o 15 1 1 554.73 479.00 31.51 o 17 1 1 6791.20 6509.43 111.90 o 19 1 1 619.68 618.72 39.67 o 21 1 1 848.72 846.37 52.74 o 23 1 1 1161.78 1155.29 60.56 o 25 1 1 3459.06 3299.74 103.56 o 27 1 1 51.32 0.09 49.23 o 29 1 1 0.12 12.64 40.98 o 31 1 1 87.02 85.30 37.56 o 33 1 1 560.44 619.42 58.98 o 35 1 1 86.03 75.47 31.77 o 37 1 1 67.80 25.63 34.14 o 39 1 1 2.96 0.09 50.37 o 41 1 1 61.18 0.09 73.54 o -42 2 1 5.07 0.09 58.45 o -40 2 1 272.02 291.46 50.11 o -38 2 1 271.05 310.24 50.99 o -36 2 1 29.07 27.73 47.48 o -34 2 1 706.80 786.87 66.17 o -32 2 1 1.08 40.90 34.05 o -30 2 1 18.21 28.35 40.98 o -28 2 1 851.83 897.89 58.10 o -26 2 1 348.51 405.98 42.74 o -24 2 1 331.99 327.70 39.14 o -22 2 1 7375.09 7266.90 133.84 o -20 2 1 6896.56 6657.66 121.46 o -18 2 1 3037.85 3159.85 80.48 o -16 2 1 7872.64 7027.84 111.63 o -14 2 1 225.69 211.07 20.54 o -12 2 1 182.25 157.36 16.94 o -10 2 1 4637.65 4198.41 71.17 o -8 2 1 10143.68 9672.08 100.31 o -6 2 1 33702.80 32097.64 171.84 o -4 2 1 4778.77 4133.65 58.71 o -2 2 1 1760.98 1603.40 36.16 o 0 2 1 10281.95 9373.26 85.83 o 2 2 1 3455.80 3220.75 51.69 o 4 2 1 5175.71 5181.16 69.16 o 6 2 1 7041.98 6816.33 84.69 o 8 2 1 1773.11 1844.57 47.48 o 10 2 1 2871.54 2973.62 63.98 o 12 2 1 7296.84 6824.58 101.01 o 14 2 1 3557.37 3501.85 77.67 o 16 2 1 2264.34 2286.97 66.70 o 18 2 1 11308.48 10206.55 147.88 o 20 2 1 4221.79 4119.52 99.17 o 22 2 1 1481.60 1358.28 62.84 o 24 2 1 5777.34 5682.46 131.99 o 26 2 1 423.72 402.39 43.09 o 28 2 1 0.28 0.09 40.55 o 30 2 1 11.19 0.09 43.88 o 32 2 1 21.06 18.17 43.71 o 34 2 1 0.17 0.09 47.04 o 36 2 1 160.47 164.20 46.34 o 38 2 1 36.93 45.11 54.15 o 40 2 1 184.26 260.74 57.92 o 42 2 1 2.96 36.07 61.87 o -41 3 1 39.83 29.14 58.27 o -39 3 1 32.52 13.60 54.59 o -37 3 1 15.15 17.03 21.24 o -35 3 1 66.38 35.72 59.50 o -33 3 1 230.48 221.77 44.32 o -31 3 1 1643.46 1790.24 89.34 o -29 3 1 577.12 532.45 50.99 o -27 3 1 135.15 168.33 35.46 o -25 3 1 866.70 935.62 60.03 o -23 3 1 1011.63 985.65 57.83 o -21 3 1 6.50 0.09 37.04 o -19 3 1 12317.77 11690.42 165.43 o -17 3 1 17.32 5.79 31.07 o -15 3 1 2709.43 2355.60 67.40 o -13 3 1 7219.07 7449.97 113.39 o -11 3 1 1162.69 1016.98 41.42 o -9 3 1 1647.87 1971.03 53.01 o -7 3 1 8365.91 8318.45 104.35 o -5 3 1 9634.23 8270.98 101.45 o -3 3 1 17672.61 16561.35 140.15 o -1 3 1 16108.31 14958.39 131.20 o 1 3 1 6.31 0.09 19.13 o 3 3 1 11362.89 9721.67 109.00 o 5 3 1 917.44 952.65 36.16 o 7 3 1 69.10 72.58 13.43 o 9 3 1 11503.75 11313.75 133.13 o 11 3 1 151.35 166.40 20.80 o 13 3 1 1244.09 1262.01 50.81 o 15 3 1 10425.11 10099.22 143.93 o 17 3 1 21.72 25.19 31.42 o 19 3 1 16.45 0.09 32.03 o 21 3 1 3486.34 3546.70 101.98 o 23 3 1 96.74 48.62 43.18 o 25 3 1 1786.58 1656.93 78.90 o 27 3 1 1494.08 1458.42 75.74 o 29 3 1 116.17 17.03 51.08 o 31 3 1 42.15 21.94 47.57 o 33 3 1 530.44 534.64 55.03 o 35 3 1 8.82 0.09 50.55 o 37 3 1 111.08 162.36 40.55 o 39 3 1 55.30 62.57 38.53 o 41 3 1 66.04 51.34 46.25 o -40 4 1 16.72 9.83 53.97 o -38 4 1 258.20 373.07 55.29 o -36 4 1 117.06 133.84 43.18 o -34 4 1 63.55 20.19 40.46 o -32 4 1 173.00 170.08 41.60 o -30 4 1 27.94 63.54 49.41 o -28 4 1 85.87 98.82 32.91 o -26 4 1 476.65 438.72 45.99 o -24 4 1 284.11 299.79 40.02 o -22 4 1 507.84 533.76 45.11 o -20 4 1 4971.76 4345.94 111.02 o -18 4 1 7.00 0.09 32.12 o -16 4 1 4643.71 4491.80 102.33 o -14 4 1 1470.31 1448.94 57.57 o -12 4 1 475.45 416.95 31.51 o -10 4 1 452.26 453.81 31.33 o -8 4 1 5542.85 5385.65 98.56 o -6 4 1 24.20 23.52 15.71 o -4 4 1 17115.42 17288.98 169.82 o -2 4 1 1.22 17.90 23.78 o 0 4 1 4028.43 3719.85 75.83 o 2 4 1 283.09 420.11 27.21 o 4 4 1 390.58 407.12 28.08 o 6 4 1 2383.07 2142.69 62.05 o 8 4 1 7213.19 7436.37 117.34 o 10 4 1 12.91 0.09 27.56 o 12 4 1 4107.50 4401.32 96.36 o 14 4 1 38.25 35.89 25.36 o 16 4 1 57.53 86.27 36.33 o 18 4 1 361.43 354.38 34.23 o 20 4 1 293.43 249.86 39.49 o 22 4 1 783.37 738.25 53.71 o 24 4 1 1335.42 1474.13 72.93 o 26 4 1 591.63 688.40 55.47 o 28 4 1 1321.01 1290.88 76.97 o 30 4 1 38.55 0.09 48.71 o 32 4 1 124.18 152.27 48.09 o 34 4 1 420.63 517.97 64.24 o 36 4 1 387.28 479.53 63.98 o 38 4 1 9.04 77.84 53.53 o -39 5 1 44.71 65.21 65.21 o -37 5 1 2.19 42.56 47.22 o -35 5 1 142.36 173.42 53.36 o -33 5 1 46.57 20.89 50.20 o -31 5 1 12.97 39.32 43.18 o -29 5 1 1377.09 1376.10 81.18 o -27 5 1 592.19 578.35 55.38 o -25 5 1 137.58 78.02 38.97 o -23 5 1 1086.46 1104.30 64.07 o -21 5 1 226.57 237.75 37.21 o -19 5 1 250.89 164.20 26.94 o -17 5 1 358.86 331.91 35.46 o -15 5 1 4.94 0.09 31.07 o -13 5 1 30.99 11.32 27.12 o -11 5 1 303.89 275.31 28.00 o -9 5 1 1731.87 1544.86 65.82 o -7 5 1 1.63 0.09 27.73 o -5 5 1 455.03 508.75 34.67 o -3 5 1 2861.15 3100.69 81.44 o -1 5 1 16199.08 15214.12 174.91 o 1 5 1 919.12 875.16 43.44 o 3 5 1 791.26 630.21 38.44 o 5 5 1 3.42 0.09 23.70 o 7 5 1 368.90 396.94 32.73 o 9 5 1 51.44 59.85 25.63 o 11 5 1 23.56 44.93 31.42 o 13 5 1 502.81 422.31 35.63 o 15 5 1 359.68 339.37 35.19 o 17 5 1 25.69 0.09 37.39 o 19 5 1 378.65 352.27 39.76 o 21 5 1 556.77 544.56 48.44 o 23 5 1 8.20 32.21 38.70 o 25 5 1 1263.56 1205.49 75.56 o 27 5 1 185.10 230.55 43.88 o 29 5 1 6.40 0.09 50.64 o 31 5 1 213.27 186.67 45.64 o 33 5 1 34.53 48.53 52.92 o 35 5 1 2.18 0.09 46.86 o 37 5 1 71.64 24.92 54.76 o -36 6 1 36.41 0.09 58.89 o -34 6 1 1.48 0.09 50.99 o -32 6 1 46.42 0.09 48.18 o -30 6 1 98.00 91.10 37.30 o -28 6 1 25.82 7.81 50.81 o -26 6 1 206.08 229.23 51.78 o -24 6 1 385.41 342.62 45.46 o -22 6 1 112.18 59.59 33.09 o -20 6 1 403.84 451.71 47.04 o -18 6 1 453.45 348.50 44.67 o -16 6 1 92.39 5.70 34.05 o -14 6 1 2.35 27.12 32.47 o -12 6 1 0.36 0.09 33.79 o -10 6 1 0.17 15.01 30.01 o -8 6 1 41.05 43.62 33.96 o -6 6 1 927.79 802.31 47.30 o -4 6 1 510.71 456.01 39.58 o -2 6 1 54.79 71.44 30.01 o 0 6 1 74.72 16.15 32.30 o 2 6 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