#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/30/2003049.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_2003049_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 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _[local]_cod_data_source_file oa0013IIsup3.hkl _[local]_cod_data_source_block II loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma 0 0 2 824.9 763.3 28.2 0 0 4 1240.1 1231.4 44.1 0 0 6 29.9 10.2 18.3 0 0 8 97.3 58.7 15.9 0 1 1 1940.6 1943.5 59.4 0 1 2 39.4 27.8 9.8 0 1 3 623.9 623.9 25.2 0 1 4 897.2 804.5 34.3 0 1 5 1168.7 1082.4 44.0 0 1 6 133.5 125.3 19.5 0 1 7 140.6 134.5 15.8 0 2 1 4148.4 3640.4 126.0 0 2 2 10215.7 9118.8 308.8 0 2 3 4040.5 4039.3 125.4 0 2 4 1172.1 1100.0 42.1 0 2 5 466.7 430.0 25.4 0 2 6 417.1 431.8 27.2 0 2 7 37.9 61.7 14.2 0 2 10 46.7 6.2 17.8 0 3 1 4395.3 4608.2 133.7 0 3 2 3024.7 3030.3 93.9 0 3 3 1118.5 1091.3 39.2 0 3 4 833.7 819.8 32.9 0 3 5 29.7 28.2 15.5 0 3 6 421.3 410.2 26.7 0 3 7 155.3 164.8 15.8 0 4 0 1181.4 1386.7 37.7 0 4 1 137.0 152.0 9.6 0 4 2 152.8 164.3 13.3 0 4 3 4019.1 3928.0 125.3 0 4 4 179.3 161.2 17.1 0 4 5 540.9 550.8 26.7 0 4 6 594.7 555.7 31.1 0 5 1 14892.9 16122.4 449.5 0 5 2 3035.8 3048.8 95.2 0 5 3 110.4 127.2 14.2 0 5 4 696.6 710.0 29.3 0 5 5 196.9 232.4 19.4 0 5 6 157.9 100.5 20.5 0 5 7 70.8 69.5 15.5 0 5 9 28.4 23.3 16.9 0 6 1 79.6 62.5 11.4 0 6 2 582.5 605.3 23.9 0 6 3 1291.7 1310.1 45.7 0 6 4 46.2 9.1 13.8 0 6 5 86.4 99.5 17.1 0 6 6 40.2 18.9 16.7 0 6 7 256.2 259.2 18.9 0 6 9 30.6 17.2 17.7 0 7 1 440.9 510.4 21.5 0 7 2 391.4 411.6 19.9 0 7 3 188.5 190.8 16.3 0 7 5 221.3 193.9 19.7 0 7 6 61.5 44.2 18.1 0 7 7 95.4 76.5 17.0 0 7 8 125.8 126.0 18.2 0 8 0 6795.8 6647.0 207.6 0 8 1 168.6 146.5 14.1 0 8 2 692.2 713.2 27.9 0 8 3 1218.8 1309.0 44.1 0 8 4 135.4 168.2 16.6 0 8 5 461.7 470.0 25.8 0 8 7 104.8 84.1 16.9 0 9 1 825.9 764.4 30.9 0 9 2 168.2 186.7 15.7 0 9 4 347.3 364.5 22.1 0 9 5 107.9 75.3 17.8 0 9 7 37.7 10.8 15.6 0 10 0 5630.0 5866.1 174.3 0 10 1 110.8 133.3 14.2 0 10 2 2155.7 2307.5 71.2 0 10 3 319.0 321.0 19.9 0 10 4 326.3 317.2 21.3 0 10 6 127.7 141.5 15.7 0 10 8 97.7 87.8 19.2 0 11 1 24.4 17.6 13.2 0 11 4 39.8 18.2 16.0 0 11 5 42.6 40.2 17.4 0 11 6 179.3 157.9 16.7 0 11 7 494.8 441.8 27.0 0 12 0 1506.0 1583.5 52.2 0 12 1 188.5 188.9 16.3 0 12 3 1238.9 1218.4 46.8 0 12 4 49.9 22.1 17.5 0 12 5 102.7 65.6 20.1 0 12 6 215.3 269.0 19.4 0 12 7 61.0 102.2 19.1 0 13 1 195.9 207.1 17.5 0 13 2 234.5 241.6 19.4 0 13 3 344.2 407.4 23.6 0 13 4 163.4 177.8 20.4 0 13 5 56.3 62.2 19.6 0 13 6 178.9 259.0 18.8 0 13 7 104.1 99.2 19.2 0 13 8 126.2 132.7 20.8 0 13 10 33.7 16.8 19.6 0 14 0 2626.9 2341.6 86.8 0 14 1 613.0 605.4 29.1 0 14 2 407.5 408.4 25.0 0 14 3 45.5 16.9 16.7 0 14 4 137.8 131.4 20.2 0 14 5 524.5 568.5 25.5 0 14 7 274.8 344.5 23.3 0 14 10 45.1 5.5 20.0 0 15 1 1030.1 1014.2 41.8 0 15 2 766.9 742.4 34.8 0 15 3 167.3 166.1 20.3 0 15 4 107.2 101.6 19.5 0 16 0 1145.7 1304.1 45.4 0 16 2 119.4 127.3 18.8 0 16 3 37.1 56.5 17.7 0 16 5 68.3 100.6 15.2 0 16 6 114.7 117.2 17.7 0 16 7 174.8 227.6 21.2 0 16 8 83.6 109.1 20.2 0 17 1 257.8 211.2 22.0 0 17 2 34.4 69.4 18.2 0 17 3 115.1 98.4 19.8 0 17 4 135.0 138.6 15.8 0 17 5 96.7 85.6 16.8 0 18 0 157.9 189.7 20.1 0 18 1 66.6 64.0 17.7 0 18 3 28.2 0.5 17.8 0 18 5 60.2 62.3 16.1 0 18 6 136.6 136.9 18.6 0 19 2 240.7 212.0 23.1 0 19 6 56.3 66.8 18.1 0 20 0 349.2 329.7 26.7 0 20 1 276.0 297.3 24.9 0 20 2 97.7 76.3 14.3 0 20 3 98.0 122.9 15.3 0 20 6 40.9 0.6 17.3 0 21 1 95.7 92.5 15.8 0 22 0 282.2 263.8 20.5 0 22 1 117.6 135.4 16.8 0 22 2 61.5 47.0 15.5 0 22 6 35.0 22.3 18.2 0 23 3 123.1 108.5 18.0 0 23 4 31.2 55.7 16.8 0 24 0 117.6 59.9 16.8 0 24 1 71.4 51.6 16.4 0 24 5 26.6 27.5 17.8 0 25 2 44.4 0.5 15.6 0 25 5 39.8 29.8 18.3 0 26 2 35.0 16.7 15.8 0 27 2 26.3 22.1 17.1 0 28 0 59.4 50.6 18.0 0 28 2 31.9 33.0 17.2 0 28 5 35.6 12.9 19.6 0 30 2 65.3 20.4 18.1 0 30 5 37.1 14.5 20.6 0 32 0 30.8 10.6 19.5 1 0 1 49.2 57.5 7.0 1 0 2 1316.0 1280.1 43.5 1 0 3 600.5 603.5 24.5 1 0 4 34.1 27.8 14.2 1 0 5 444.4 367.0 24.6 1 0 6 1384.2 1437.7 53.6 1 0 7 109.7 148.6 15.9 1 1 1 15224.0 14814.8 460.4 1 1 2 12091.4 13329.6 365.5 1 1 3 593.1 590.0 24.8 1 1 4 971.4 1001.5 36.6 1 1 5 589.8 564.3 29.0 1 1 6 266.0 301.6 23.4 1 1 7 173.0 195.0 16.8 1 1 8 81.4 83.8 15.7 1 1 10 60.4 27.7 19.2 1 2 0 4462.6 4379.6 135.1 1 2 1 336.1 307.1 13.7 1 2 2 5325.4 4712.8 162.9 1 2 3 493.3 588.8 22.2 1 2 4 789.5 773.6 31.6 1 2 5 458.0 428.3 25.0 1 2 6 105.1 63.1 19.3 1 2 7 24.6 21.9 14.2 1 2 10 41.3 21.8 18.9 1 3 0 20170.1 19271.1 608.3 1 3 1 1302.6 1228.8 41.3 1 3 2 4222.6 4315.5 129.8 1 3 3 198.8 200.0 15.0 1 3 4 335.5 351.8 20.0 1 3 5 91.1 57.7 17.0 1 3 6 350.5 381.2 24.5 1 3 7 120.9 101.3 15.6 1 4 0 2969.3 2635.8 91.0 1 4 1 7717.7 7829.5 233.8 1 4 2 10573.4 10040.3 320.4 1 4 3 100.7 93.9 13.9 1 4 4 203.6 262.7 17.0 1 4 5 179.3 189.6 18.9 1 4 7 32.1 29.0 14.2 1 4 9 52.6 21.3 16.2 1 5 0 402.1 364.2 16.2 1 5 1 2193.5 2354.2 68.9 1 5 2 2532.7 2476.5 80.1 1 5 3 93.1 55.8 13.6 1 5 4 79.9 79.4 15.0 1 5 5 593.1 615.7 29.7 1 5 6 126.2 134.2 19.7 1 5 7 107.2 109.4 15.4 1 6 0 23886.4 23355.9 722.7 1 6 1 10442.0 10195.9 316.4 1 6 2 410.3 404.3 19.4 1 6 3 58.4 72.4 13.3 1 6 4 222.3 289.6 19.3 1 6 5 34.2 42.8 16.2 1 6 8 46.2 12.7 16.1 1 6 9 55.3 47.6 18.1 1 7 0 4295.2 4073.0 132.0 1 7 1 8736.0 8925.1 265.8 1 7 2 91.4 87.2 14.8 1 7 3 25.1 4.4 12.9 1 7 6 103.8 129.8 19.8 1 8 0 407.5 389.6 19.3 1 8 1 681.6 700.3 27.0 1 8 2 2458.5 2534.9 79.0 1 8 3 1069.4 1116.0 39.6 1 8 6 76.3 84.7 19.9 1 8 7 91.8 94.4 16.4 1 9 0 2187.2 2192.4 71.5 1 9 1 1446.4 1487.8 49.2 1 9 2 623.0 608.6 26.3 1 9 3 860.2 861.8 34.4 1 9 4 382.1 384.4 22.3 1 9 7 59.7 59.1 16.8 1 9 8 31.2 2.1 17.7 1 10 0 759.4 710.2 30.0 1 10 1 186.2 221.0 15.8 1 10 2 347.3 391.9 21.0 1 10 3 1016.0 967.3 39.3 1 10 4 86.7 78.3 16.8 1 10 5 163.4 242.9 21.7 1 10 6 110.0 98.3 14.9 1 10 7 400.1 409.2 24.1 1 10 8 295.3 260.8 23.2 1 11 0 3257.2 3222.1 103.7 1 11 1 545.6 530.2 25.0 1 11 2 4748.7 4815.5 149.2 1 11 3 149.9 85.6 16.7 1 11 5 40.9 45.1 18.8 1 11 7 95.0 117.2 18.6 1 11 9 55.6 52.7 18.7 1 12 0 1123.0 1186.5 41.9 1 12 1 1117.3 1222.1 41.7 1 12 2 1091.6 1080.1 43.0 1 12 3 107.6 109.6 17.8 1 12 4 91.4 134.5 17.3 1 12 5 197.8 196.7 22.6 1 12 6 230.9 257.9 19.7 1 12 7 146.2 138.2 19.7 1 13 0 803.7 752.9 33.3 1 13 1 2198.2 2339.2 73.8 1 13 2 640.0 574.5 30.0 1 13 3 424.0 429.1 25.0 1 13 4 263.2 301.0 23.3 1 13 5 201.2 195.9 22.8 1 13 6 70.0 72.3 16.8 1 13 7 128.4 119.5 19.5 1 13 8 62.6 48.6 18.8 1 14 0 215.3 222.9 19.0 1 14 1 237.6 244.9 20.5 1 14 2 478.5 496.0 25.8 1 14 3 107.2 111.8 18.8 1 14 4 44.8 11.0 17.7 1 14 5 380.8 379.6 21.7 1 14 6 227.8 228.0 20.5 1 14 7 46.7 35.8 18.0 1 15 1 165.6 134.0 18.1 1 15 2 106.2 105.3 17.7 1 15 3 310.6 345.5 23.9 1 15 4 235.5 266.7 22.9 1 15 6 64.7 57.1 16.9 1 15 7 82.6 75.2 18.6 1 16 0 781.9 738.2 35.3 1 16 2 62.6 67.3 16.9 1 16 3 261.6 257.6 23.7 1 16 4 57.6 55.3 20.3 1 16 5 192.7 208.7 18.3 1 16 6 68.0 67.5 17.1 1 16 7 78.7 45.0 17.2 1 16 8 30.6 31.4 18.3 1 17 0 93.1 70.9 18.4 1 17 5 111.1 120.7 17.4 1 17 6 106.9 94.0 17.0 1 18 0 207.0 196.8 20.8 1 18 1 49.9 50.6 17.2 1 18 2 234.0 208.5 22.8 1 18 3 111.8 80.1 19.9 1 18 5 27.2 25.2 16.2 1 18 7 75.1 60.0 18.0 1 19 1 81.7 73.1 18.8 1 19 2 48.8 29.1 19.4 1 19 3 40.2 24.0 13.7 1 19 5 103.8 107.4 17.8 1 19 6 34.1 50.7 17.5 1 20 4 71.4 81.2 16.4 1 20 7 33.3 3.8 17.5 1 21 0 798.0 776.2 33.1 1 21 1 138.2 155.7 17.2 1 21 2 56.8 31.9 14.6 1 21 3 33.5 31.3 14.3 1 21 4 31.5 45.3 15.9 1 21 6 63.1 73.1 18.9 1 22 0 46.0 33.4 16.1 1 22 1 73.1 71.2 15.7 1 22 2 75.1 64.6 16.2 1 22 5 48.3 77.2 18.1 1 23 0 133.9 129.1 17.6 1 23 1 51.1 47.0 16.5 1 23 2 36.7 89.0 17.0 1 23 3 38.9 26.2 15.8 1 24 0 40.4 15.9 14.8 1 25 2 42.8 53.7 17.7 1 25 4 28.2 14.0 17.6 1 26 3 57.9 61.6 18.0 1 27 1 35.8 63.3 17.4 1 27 2 53.1 24.7 17.3 1 27 6 37.1 2.5 19.5 1 28 2 28.6 10.9 17.3 1 28 4 37.7 26.0 19.1 2 0 0 9147.5 8445.0 276.0 2 0 1 33219.4 30833.3 1001.4 2 0 2 125.0 66.8 12.6 2 0 3 2890.8 2997.5 92.0 2 0 4 89.5 93.8 14.9 2 0 6 31.0 39.6 17.9 2 0 8 59.4 34.1 16.0 2 1 0 97.0 97.7 8.8 2 1 1 1061.7 1125.1 35.4 2 1 2 5384.7 5749.6 165.2 2 1 3 1081.6 1023.9 38.7 2 1 4 376.8 356.7 21.5 2 1 5 404.8 395.2 24.3 2 1 6 56.3 44.4 18.3 2 1 7 24.6 16.7 14.2 2 1 8 31.5 22.6 15.8 2 1 9 35.4 19.1 17.3 2 2 0 6336.7 6225.0 192.0 2 2 1 5647.7 5638.5 172.1 2 2 2 7276.8 7469.4 222.0 2 2 3 84.8 44.4 13.3 2 2 4 1851.0 1864.4 63.3 2 2 5 23.3 2.7 15.3 2 2 7 32.7 23.0 13.5 2 2 9 79.9 65.4 18.8 2 3 0 38.5 24.6 9.3 2 3 1 197.4 235.6 12.8 2 3 2 4455.9 4487.4 137.3 2 3 3 513.8 555.4 23.4 2 3 4 283.9 270.6 20.1 2 3 5 554.3 515.9 28.4 2 3 6 105.5 115.5 20.0 2 3 7 55.8 69.2 15.0 2 3 8 26.5 9.5 15.8 2 4 0 1597.6 1479.4 51.0 2 4 1 7343.1 7875.8 223.5 2 4 2 5091.8 5479.3 156.4 2 4 3 149.9 161.6 15.1 2 4 4 398.1 386.0 22.9 2 4 5 256.2 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478.5 457.7 22.2 2 10 1 845.4 841.0 33.3 2 10 2 416.4 400.6 21.8 2 10 3 1068.3 976.4 40.9 2 10 4 120.2 129.5 17.4 2 10 8 125.0 91.2 18.9 2 10 9 78.1 57.6 20.4 2 11 0 163.4 135.9 15.9 2 11 1 128.4 111.3 16.5 2 11 2 102.7 74.6 15.7 2 11 3 1410.7 1344.4 51.4 2 11 6 82.9 84.0 15.6 2 11 7 33.5 40.8 16.8 2 11 9 95.0 75.8 20.6 2 12 1 2407.0 2390.0 79.4 2 12 2 1217.6 1249.5 46.2 2 12 3 361.9 435.0 23.2 2 12 4 607.1 664.7 30.9 2 12 5 38.3 90.7 20.3 2 12 7 30.8 5.3 16.7 2 13 0 1039.8 1073.2 40.0 2 13 2 334.8 311.2 22.2 2 13 3 160.4 168.9 19.0 2 13 4 40.2 48.0 19.3 2 13 5 79.6 75.9 20.9 2 13 6 125.4 124.6 17.0 2 13 7 68.9 70.6 17.2 2 14 0 428.2 456.2 24.6 2 14 1 42.2 118.2 16.3 2 14 2 722.7 798.0 33.4 2 14 4 212.3 247.1 24.0 2 14 7 49.5 51.7 17.4 2 15 0 764.1 769.1 34.0 2 15 1 322.6 356.3 22.2 2 15 2 221.8 252.0 22.6 2 15 3 119.1 123.7 19.5 2 15 4 40.4 72.1 20.6 2 15 5 186.6 181.8 17.1 2 15 6 31.5 8.8 15.6 2 15 9 31.7 4.7 19.0 2 16 0 219.3 191.8 20.6 2 16 1 86.0 86.1 17.7 2 16 2 214.8 176.3 21.3 2 16 3 35.4 61.3 18.3 2 16 4 101.4 70.2 14.9 2 16 5 125.8 119.0 16.7 2 16 7 28.9 24.9 17.1 2 16 9 40.4 11.2 19.6 2 17 0 356.2 318.9 23.6 2 17 2 45.5 23.9 18.5 2 17 3 64.2 51.2 19.8 2 17 4 24.6 30.8 14.1 2 17 5 290.7 292.2 21.4 2 17 6 80.8 111.5 19.0 2 18 0 120.5 128.4 20.0 2 18 2 41.7 29.2 18.6 2 18 4 182.0 232.9 17.7 2 18 6 112.2 86.1 18.9 2 18 7 43.3 5.6 16.9 2 19 0 109.3 96.1 19.7 2 19 1 87.9 134.0 20.4 2 19 2 189.9 233.7 23.9 2 19 3 35.0 28.0 14.6 2 19 4 57.1 51.5 15.9 2 19 5 55.8 97.2 18.0 2 20 1 201.7 236.9 17.8 2 20 2 228.3 226.8 18.2 2 20 3 87.6 104.6 16.0 2 20 4 29.9 60.7 16.4 2 20 5 64.2 37.2 16.9 2 21 0 65.3 50.2 14.6 2 21 1 27.3 3.9 14.3 2 21 4 30.0 30.5 16.3 2 21 6 58.4 65.8 19.1 2 22 0 52.6 44.8 15.2 2 22 1 148.7 174.0 18.2 2 22 2 99.3 119.3 17.1 2 22 3 57.9 46.6 16.5 2 22 4 34.4 55.1 17.3 2 22 5 47.6 36.7 17.7 2 23 0 52.6 61.5 16.2 2 23 2 51.4 43.2 16.8 2 23 3 78.1 114.3 18.3 2 24 0 73.1 70.4 16.9 2 24 1 113.6 122.8 18.3 2 24 2 83.9 60.7 17.8 2 24 4 37.5 13.0 17.6 2 25 4 66.6 96.3 19.7 2 26 2 40.6 36.1 17.2 2 26 4 46.9 50.7 19.5 2 26 5 32.9 13.0 19.2 2 27 4 32.1 14.8 18.9 2 28 1 38.9 15.9 17.7 2 31 0 45.5 1.0 18.5 2 32 2 57.1 9.8 19.4 2 33 1 46.4 0.6 19.8 3 0 1 1899.2 1706.3 61.1 3 0 2 1031.1 1021.2 36.6 3 0 4 280.5 321.7 20.5 3 0 5 87.3 39.6 16.6 3 0 6 39.4 80.2 18.9 3 0 7 30.0 28.5 14.4 3 1 0 126.2 120.3 12.0 3 1 1 3052.6 3038.0 95.2 3 1 2 300.0 303.9 17.7 3 1 3 1660.3 1737.1 56.9 3 1 4 157.9 141.8 17.2 3 1 5 61.2 54.7 17.0 3 1 6 73.7 76.4 19.0 3 1 7 66.9 56.6 15.3 3 1 9 32.1 11.5 18.0 3 2 0 123.5 107.6 12.6 3 2 1 412.3 447.3 19.5 3 2 2 172.2 153.9 15.1 3 2 3 121.7 158.0 15.7 3 2 4 275.4 248.8 19.7 3 2 5 63.6 56.6 16.5 3 2 8 62.6 57.8 16.9 3 3 0 9634.5 8731.0 292.2 3 3 1 728.2 729.4 27.9 3 3 2 1102.7 1128.6 39.3 3 3 3 1201.2 1230.5 43.6 3 3 4 336.1 355.0 21.7 3 3 6 60.4 52.5 18.2 3 3 7 59.4 51.4 15.4 3 4 0 31.4 22.8 12.3 3 4 1 827.8 992.3 30.9 3 4 2 1273.5 1400.9 44.5 3 4 3 693.1 705.0 29.1 3 4 4 466.0 455.6 25.9 3 5 0 1017.1 1010.9 35.6 3 5 1 387.4 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