#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/30/2003050.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_2003050_Fobs loop_ _publ_author_name 'Hosomi, H.' 'Ito, Y.' 'Ohba, S.' _publ_section_title ; Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(S)-phenylalaninocarbonylbenzophenone Methyl Ester ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 907 _journal_page_last 911 _journal_volume 54 _journal_year 1998 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P -2bc 2a' _symmetry_space_group_name_H-M 'P 21 n b' _[local]_cod_data_source_file oa0013IIIsup4.hkl _[local]_cod_data_source_block III loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma 0 0 2 4837.3 5222.1 148.0 0 0 4 64.1 54.2 16.0 0 0 6 491.0 487.5 27.6 0 0 8 462.5 495.5 25.8 0 0 10 97.2 70.1 22.2 0 1 1 1061.8 1062.0 34.2 0 1 2 869.6 896.2 30.7 0 1 3 770.7 851.8 31.3 0 1 4 1314.0 1371.7 47.2 0 1 5 532.0 519.7 26.7 0 1 7 38.1 23.3 21.3 0 1 8 38.9 33.1 18.4 0 1 9 55.9 56.7 20.5 0 1 10 1321.7 1367.0 52.0 0 2 0 13061.8 15731.0 400.3 0 2 1 9683.9 10973.0 295.5 0 2 2 9092.1 9885.8 280.2 0 2 3 349.1 376.6 20.9 0 2 4 59.1 65.4 16.3 0 2 5 402.1 374.7 25.1 0 2 7 1300.3 1288.9 53.4 0 2 9 569.5 633.8 30.4 0 2 10 113.6 102.0 21.8 0 3 2 1644.0 1693.7 54.8 0 3 3 739.4 707.7 30.3 0 3 4 458.9 465.1 24.9 0 3 6 216.8 230.5 22.1 0 3 7 172.7 187.5 26.0 0 3 8 116.8 137.0 18.5 0 3 9 269.9 280.7 23.6 0 3 10 36.8 2.3 20.0 0 4 0 10813.6 11844.7 331.9 0 4 1 247.6 274.3 17.6 0 4 2 104.4 102.4 16.2 0 4 3 39.1 36.4 15.9 0 4 4 50.7 43.8 16.9 0 4 6 288.2 248.5 24.5 0 4 7 322.1 306.1 28.9 0 4 8 34.0 29.0 17.7 0 5 1 4396.6 4907.8 136.8 0 5 3 374.7 411.0 22.6 0 5 4 113.6 106.1 18.3 0 5 5 233.8 237.3 22.4 0 5 6 939.2 875.0 41.9 0 5 7 561.5 508.1 34.4 0 5 8 60.7 36.4 17.8 0 6 0 384.5 395.7 22.2 0 6 1 990.3 1058.3 38.1 0 6 2 467.0 452.6 24.4 0 6 3 320.5 298.9 22.5 0 6 4 1625.3 1565.7 58.5 0 6 5 41.8 13.1 18.3 0 6 6 318.3 320.6 26.6 0 6 7 245.6 236.0 21.1 0 6 8 30.7 8.1 18.5 0 7 1 62.4 70.4 17.4 0 7 2 54.0 95.6 17.4 0 7 3 3059.4 2963.0 100.0 0 7 4 309.3 283.0 23.4 0 7 5 38.1 24.4 19.3 0 7 6 962.6 980.3 43.6 0 8 1 755.6 795.5 33.2 0 8 4 283.2 235.8 24.9 0 8 7 269.9 287.7 22.3 0 8 9 36.0 25.9 20.0 0 9 1 277.6 290.0 22.6 0 9 2 467.0 480.8 27.5 0 9 3 597.0 578.2 32.2 0 9 4 36.8 53.4 21.5 0 9 8 97.2 94.9 19.7 0 10 0 505.1 447.8 29.7 0 10 1 353.8 303.8 26.0 0 10 2 134.2 152.5 22.3 0 10 4 67.5 57.4 21.9 0 10 7 36.3 51.6 19.6 0 11 1 665.8 725.9 35.5 0 11 2 328.1 301.7 27.7 0 11 3 45.7 18.0 23.1 0 11 7 95.5 107.0 20.4 0 12 0 182.3 184.4 26.2 0 12 2 608.4 633.6 36.1 0 12 3 48.0 58.7 17.9 0 12 6 232.6 222.9 22.9 0 12 7 46.6 63.9 21.3 0 13 1 35.3 47.7 18.0 0 13 2 453.5 456.1 25.5 0 13 4 311.6 297.9 24.2 0 13 5 276.9 321.9 24.6 0 14 1 96.3 88.3 19.6 0 14 2 54.7 56.3 19.1 0 14 5 210.0 233.4 24.0 0 15 1 195.6 178.4 22.0 0 15 2 292.5 285.9 24.7 0 15 3 71.3 84.6 20.7 0 16 3 97.2 131.3 21.4 1 0 1 316.0 308.3 13.6 1 0 3 1493.9 1485.1 51.0 1 0 5 214.9 207.6 19.6 1 0 7 197.4 161.6 23.3 1 0 9 2404.4 2378.1 89.9 1 1 1 6943.2 7160.4 213.2 1 1 2 1103.3 1090.6 37.8 1 1 3 1794.2 1819.0 60.1 1 1 4 956.1 935.8 37.0 1 1 5 687.7 657.2 31.0 1 1 6 99.7 85.6 20.8 1 1 8 269.9 273.6 21.6 1 2 0 6031.0 6382.9 185.9 1 2 1 181.7 178.2 12.1 1 2 2 7176.8 7600.0 223.7 1 2 3 107.4 143.9 16.9 1 2 4 348.3 338.4 22.3 1 2 5 219.9 219.3 20.5 1 2 6 122.7 107.8 20.4 1 2 7 73.9 83.1 22.6 1 2 8 128.4 112.2 18.5 1 2 9 351.4 360.8 25.9 1 2 10 90.6 96.6 21.4 1 3 1 842.4 873.2 30.5 1 3 2 736.0 720.2 29.4 1 3 3 272.0 281.8 19.2 1 3 4 1114.6 1056.4 41.9 1 3 5 262.4 303.0 21.3 1 3 6 98.0 98.2 20.6 1 3 7 60.4 57.9 23.0 1 3 8 422.6 469.6 25.8 1 4 0 5749.8 6441.6 176.0 1 4 1 4663.1 4893.2 144.1 1 4 2 857.2 848.3 33.2 1 4 3 589.8 561.5 27.1 1 4 4 49.5 40.1 17.3 1 4 5 319.0 306.3 23.8 1 4 6 392.8 383.3 26.9 1 4 7 330.4 320.7 29.3 1 4 8 198.0 167.2 20.4 1 5 1 288.2 286.1 19.2 1 5 2 529.0 488.9 25.0 1 5 3 857.2 830.0 35.6 1 5 4 194.4 191.1 19.7 1 5 8 133.7 128.3 19.9 1 6 0 652.8 686.3 29.1 1 6 1 488.2 452.0 25.2 1 6 2 387.9 388.8 22.3 1 6 3 443.7 439.9 25.1 1 6 4 161.9 187.4 21.5 1 6 5 449.0 462.4 27.6 1 6 7 194.4 213.2 19.7 1 6 8 69.9 71.5 19.1 1 7 1 858.4 829.9 35.7 1 7 2 156.5 170.6 19.0 1 7 3 723.5 787.0 33.1 1 7 6 51.6 86.8 24.3 1 7 7 31.6 33.6 18.0 1 8 0 1120.2 1034.0 43.0 1 8 1 199.2 214.0 21.1 1 8 2 1252.2 1258.3 48.0 1 8 3 103.1 93.9 19.1 1 8 4 31.4 41.4 19.8 1 8 5 36.3 29.2 20.8 1 8 6 76.8 53.7 16.8 1 9 1 145.7 120.1 19.8 1 9 3 110.0 132.4 21.5 1 9 4 91.8 70.9 21.2 1 9 5 34.0 13.6 21.4 1 9 6 138.6 116.6 18.8 1 9 8 53.7 25.9 18.6 1 10 0 82.8 75.9 20.5 1 10 1 37.3 25.9 18.6 1 10 2 777.7 818.1 37.5 1 10 3 269.9 292.6 25.5 1 10 4 88.2 75.3 23.5 1 10 7 94.7 128.3 20.7 1 11 1 52.5 32.5 21.1 1 11 3 164.0 177.7 25.8 1 11 4 46.6 32.9 16.7 1 11 5 33.3 21.7 17.5 1 12 0 72.8 63.8 22.4 1 12 2 586.7 584.4 36.2 1 12 3 100.1 81.7 18.4 1 12 4 52.5 74.9 18.4 1 12 6 100.1 92.9 20.5 1 12 7 106.5 104.3 21.5 1 13 1 197.4 191.1 20.4 1 13 2 45.1 65.8 18.7 1 13 3 117.2 99.9 19.5 1 13 4 255.6 257.9 22.9 1 13 5 35.0 64.7 20.5 1 14 0 592.9 582.4 29.5 1 14 1 123.2 155.0 20.4 1 14 2 125.6 103.6 20.2 1 14 3 208.2 180.2 21.6 1 14 4 116.8 125.6 20.8 1 15 2 149.2 138.3 21.6 1 15 3 83.2 79.6 20.9 1 15 4 96.8 94.1 21.3 2 0 0 8468.5 9321.8 259.8 2 0 2 5753.0 5670.5 176.8 2 0 4 433.9 456.3 24.0 2 0 6 552.6 530.1 25.1 2 0 10 206.4 201.0 22.6 2 1 1 7284.2 7449.1 226.0 2 1 2 6149.4 6078.8 188.7 2 1 3 4051.7 3956.0 127.2 2 1 4 420.9 389.8 23.5 2 1 5 2141.4 2096.6 73.2 2 1 6 76.8 79.6 14.2 2 1 7 128.4 115.6 17.1 2 1 8 272.0 286.6 22.4 2 1 9 197.4 217.3 22.7 2 1 10 157.1 175.8 23.2 2 2 0 9076.1 9779.8 279.8 2 2 1 11978.0 12413.7 366.8 2 2 2 3340.5 3246.4 105.1 2 2 3 2292.2 2273.4 75.1 2 2 4 1556.4 1420.9 54.6 2 2 5 1190.3 1114.7 46.0 2 2 6 168.9 180.2 16.1 2 2 7 53.7 42.3 16.4 2 2 9 36.8 17.0 18.7 2 3 1 1890.0 1972.4 62.2 2 3 2 3905.5 3909.6 122.1 2 3 3 904.7 909.5 35.5 2 3 4 544.7 560.2 27.9 2 3 5 2131.7 1926.9 73.9 2 3 6 836.3 839.2 32.5 2 3 7 126.0 130.9 17.9 2 3 8 193.3 216.4 20.7 2 3 9 160.8 170.9 21.9 2 4 0 13061.8 13527.8 401.3 2 4 1 10945.4 11109.8 338.9 2 4 2 1056.3 1050.0 40.1 2 4 3 195.6 168.7 18.1 2 4 4 363.4 359.2 23.6 2 4 5 295.4 248.1 17.6 2 4 6 101.4 82.2 15.6 2 4 7 97.2 93.3 17.3 2 4 8 72.4 90.6 19.8 2 4 9 214.3 218.8 22.5 2 5 1 2435.5 2441.9 79.4 2 5 2 2693.6 2806.4 88.1 2 5 3 1033.1 1051.8 40.3 2 5 4 502.3 494.8 22.0 2 5 5 145.7 154.1 15.4 2 5 6 66.4 66.3 15.2 2 5 7 42.1 21.2 16.4 2 5 8 181.7 197.0 22.3 2 5 9 111.4 123.2 21.2 2 6 0 2971.5 2957.6 95.6 2 6 1 2513.0 2507.9 82.6 2 6 2 909.8 834.4 36.4 2 6 3 414.0 438.1 25.5 2 6 4 259.0 245.2 16.8 2 6 5 153.9 138.2 15.3 2 6 6 360.2 344.9 21.3 2 6 8 59.8 52.7 19.0 2 6 9 72.4 86.8 19.8 2 7 1 1052.2 993.8 40.9 2 7 2 44.3 37.9 17.7 2 7 3 110.9 124.7 13.7 2 7 4 120.0 125.2 14.7 2 7 5 146.2 130.5 16.4 2 7 7 293.2 323.4 22.7 2 7 8 156.0 146.6 21.6 2 7 9 70.3 100.1 21.6 2 8 0 1835.5 1675.9 63.9 2 8 1 141.1 144.2 13.7 2 8 2 84.3 103.6 13.8 2 8 3 169.4 177.8 15.7 2 8 4 46.6 43.0 13.9 2 8 5 72.4 71.9 15.9 2 8 6 71.0 48.5 17.5 2 8 7 74.6 90.4 19.0 2 9 2 594.9 625.1 25.7 2 9 3 205.1 195.5 16.9 2 9 4 84.7 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20.5 8.1 13.2 3 1 6 169.4 147.5 15.7 3 1 7 56.9 66.1 16.3 3 1 8 142.1 155.6 19.1 3 2 0 2613.3 2640.6 84.0 3 2 1 142.6 147.2 16.7 3 2 2 868.3 850.5 34.3 3 2 3 26.4 55.4 16.3 3 2 4 300.5 323.8 21.7 3 2 5 566.5 492.4 24.1 3 2 6 224.9 217.9 17.8 3 2 7 148.2 124.7 18.0 3 2 9 151.8 151.9 21.3 3 3 1 939.2 969.9 35.7 3 3 3 2837.5 2645.9 92.4 3 3 4 889.6 825.5 36.7 3 3 6 34.5 31.3 14.6 3 3 7 61.4 71.6 17.3 3 3 8 86.7 80.7 19.0 3 3 9 43.2 27.1 19.1 3 4 0 1090.8 997.8 40.4 3 4 1 589.8 561.3 27.1 3 4 2 148.2 147.4 18.0 3 4 3 207.6 160.4 19.8 3 4 4 33.1 28.3 13.1 3 4 5 197.4 183.8 16.5 3 4 6 303.4 307.5 19.8 3 4 8 71.0 65.4 19.3 3 4 9 113.1 133.4 20.9 3 5 1 664.7 644.5 29.5 3 5 2 189.2 172.9 18.8 3 5 3 1067.3 1005.0 41.3 3 5 4 187.4 163.6 14.9 3 5 5 223.0 216.3 17.1 3 5 6 202.1 203.8 17.8 3 5 7 113.6 131.7 18.3 3 5 8 95.9 103.2 19.6 3 6 0 829.1 814.7 34.7 3 6 1 1240.3 1183.6 46.7 3 6 2 56.9 38.2 17.2 3 6 3 1171.5 1200.1 45.5 3 6 5 107.0 109.0 15.2 3 6 6 45.4 32.5 16.2 3 6 7 56.5 97.7 18.5 3 6 8 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119.0 106.5 21.0 3 15 2 281.1 269.1 24.8 3 15 3 44.3 44.7 20.8 3 16 1 242.9 253.3 24.7 4 0 0 447.2 458.6 23.8 4 0 2 738.3 717.7 31.0 4 0 4 4070.5 4138.4 130.4 4 0 6 229.4 230.2 18.5 4 0 8 67.1 75.7 19.4 4 1 1 136.2 103.2 16.3 4 1 2 990.3 997.8 38.1 4 1 3 276.9 254.5 21.3 4 1 4 1127.3 1090.9 44.1 4 1 5 198.6 161.9 17.1 4 1 6 478.9 481.7 24.9 4 1 7 31.2 24.2 17.4 4 1 8 145.7 163.3 19.8 4 1 9 60.4 36.3 18.8 4 2 0 703.2 685.6 29.9 4 2 1 279.0 267.9 19.5 4 2 2 831.5 828.7 34.0 4 2 3 1261.1 1183.5 46.4 4 2 4 2182.6 1984.1 74.4 4 2 5 80.9 49.0 13.9 4 2 6 316.8 363.7 20.3 4 2 7 310.1 293.1 22.1 4 3 1 859.7 813.1 34.9 4 3 2 94.7 86.4 17.0 4 3 3 57.8 85.0 18.7 4 3 4 57.8 46.7 13.6 4 3 5 140.6 131.6 15.6 4 3 6 149.8 144.7 18.1 4 3 8 94.7 87.2 19.1 4 4 0 516.5 487.3 25.4 4 4 1 1289.7 1163.8 47.3 4 4 2 666.8 671.5 30.4 4 4 3 654.9 667.0 26.1 4 4 4 56.9 67.6 13.8 4 4 5 115.8 129.3 15.4 4 4 6 190.9 179.8 18.4 4 4 8 37.8 30.7 18.7 4 5 1 327.4 301.3 22.1 4 5 2 1967.7 1868.2 67.9 4 5 3 1021.0 957.4 41.7 4 5 4 233.8 248.1 17.0 4 5 5 272.7 277.3 19.2 4 5 6 274.1 291.0 20.5 4 5 9 159.2 203.3 23.3 4 6 0 628.3 566.8 30.7 4 6 1 2948.6 2966.5 97.6 4 6 2 199.2 203.1 15.5 4 6 3 591.8 548.4 24.9 4 6 4 983.6 982.9 37.1 4 6 7 30.5 21.6 18.4 4 7 1 1450.2 1348.3 54.1 4 7 2 105.7 100.1 14.2 4 7 3 248.2 260.3 17.6 4 7 6 47.1 59.1 17.7 4 7 7 85.5 81.2 19.6 4 7 8 93.5 103.3 20.6 4 8 0 397.9 459.4 20.6 4 8 1 768.3 734.1 30.4 4 8 2 273.4 285.7 18.6 4 8 3 333.5 331.3 19.7 4 8 4 39.9 34.5 15.5 4 8 7 123.7 128.3 20.5 4 9 1 100.5 129.0 15.5 4 9 2 402.9 425.6 22.2 4 9 3 283.9 300.9 20.3 4 9 4 104.8 72.0 17.1 4 9 5 96.3 114.3 19.2 4 9 6 248.2 275.5 22.5 4 9 7 56.9 44.9 19.8 4 10 1 114.5 78.2 16.6 4 10 2 80.5 132.1 17.9 4 10 4 50.7 33.9 17.5 4 10 6 138.1 144.9 21.2 4 10 7 95.5 84.1 20.4 4 11 1 113.1 114.9 18.2 4 11 2 332.7 341.4 22.3 4 11 3 77.9 94.0 18.4 4 11 5 189.8 185.4 21.7 4 11 6 176.6 202.9 22.5 4 12 0 51.9 28.6 17.1 4 12 1 42.9 69.8 18.3 4 12 2 38.1 1.2 17.7 4 12 4 201.5 202.3 21.8 4 13 1 73.9 64.6 19.0 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