#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2004573.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_2004573_Fobs loop_ _publ_author_name 'Hamodrakas, S. J.' 'Perrakis, A.' 'Antoniadou-Vyzas, E.' _publ_section_title ; A de novo Designed Possible 5-Lipoxygenase Inhibitor: \a-Acetoxy-N-[1-(1-tricyclo[3.3.1.1^3,7^]dec-1-yl)ethyl]benzeneacetamide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 677 _journal_page_last 679 _journal_volume 52 _journal_year 1996 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 1536.00 _[local]_cod_data_source_file as1211sup2.hkl _[local]_cod_data_source_block d176_30 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 176 agnosti domi' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 431.40 0.55 3.00 x 4 0 0 20338.62 10.91 4.09 x 6 0 0 603.78 200.13 66.25 x 10 0 0 345.10 528.67 175.86 o 12 0 0 5912.56 4934.69 1634.26 o 14 0 0 1854.11 1635.90 184.45 o 16 0 0 193.29 186.49 30.95 o 18 0 0 11759.58 11704.46 380.76 o 20 0 0 2313.25 2718.05 96.93 o 22 0 0 142.03 83.29 7.50 o 24 0 0 248.45 301.01 13.63 o 26 0 0 1575.30 1523.84 58.62 o 28 0 0 1444.59 1496.30 125.69 o 30 0 0 24.61 38.85 9.82 o 32 0 0 271.48 238.71 17.45 o 34 0 0 3096.12 3191.37 447.28 o 1 1 0 7910.70 17.18 8.04 x 3 1 0 37006.88 -3.00 2.59 x 5 1 0 0.88 4.64 3.95 x 7 1 0 2792.71 2051.69 556.34 o 9 1 0 6432.35 5420.42 1264.14 o 11 1 0 15628.64 14378.61 6709.64 o 13 1 0 74.76 83.43 8.04 o 17 1 0 751.10 692.80 21.13 o 19 1 0 142.57 204.08 8.18 o 21 1 0 249.63 291.33 9.27 o 23 1 0 267.35 246.07 9.54 o 25 1 0 22.64 23.18 5.04 o 27 1 0 544.58 527.31 27.40 o 29 1 0 2772.16 2780.76 83.57 o 31 1 0 2982.59 3052.86 152.68 o 33 1 0 83.78 92.97 9.13 o 0 2 0 2365.53 2236.41 1056.79 o 2 2 0 5804.28 5110.96 1716.20 o 6 2 0 182.45 166.73 55.35 o 8 2 0 6964.69 6130.54 2027.56 o 10 2 0 2181.18 2214.74 596.15 o 12 2 0 8362.50 7921.57 727.29 o 14 2 0 11226.90 10414.82 946.10 o 16 2 0 303.83 247.29 10.09 o 18 2 0 30.23 34.35 5.18 o 20 2 0 1078.90 926.46 24.13 o 22 2 0 804.61 912.01 28.76 o 24 2 0 1800.27 1675.71 89.02 o 26 2 0 948.38 886.39 51.39 o 28 2 0 212.68 213.62 13.77 o 30 2 0 2796.22 2688.87 172.18 o 32 2 0 2348.68 2467.35 114.51 o 1 3 0 22362.06 19452.35 6408.37 o 3 3 0 3131.74 2750.08 907.52 o 5 3 0 2820.33 2334.02 770.24 o 7 3 0 13020.67 13043.99 4301.87 o 9 3 0 1417.78 1392.56 160.59 o 11 3 0 3346.69 3236.08 362.35 o 13 3 0 3.20 0.95 5.18 o 15 3 0 837.09 821.90 25.90 o 17 3 0 3338.03 3409.08 108.51 o 19 3 0 68.02 77.57 7.50 o 21 3 0 7.17 4.77 4.91 o 23 3 0 21.70 27.27 5.73 o 25 3 0 1475.89 1376.06 92.84 o 27 3 0 586.24 528.40 21.95 o 29 3 0 629.51 668.95 35.72 o 31 3 0 631.37 631.73 33.40 o 0 4 0 1276.28 1052.02 167.82 o 2 4 0 2901.42 2673.47 423.97 o 4 4 0 19301.58 20281.21 3181.55 o 6 4 0 5315.29 5150.63 575.70 o 8 4 0 4334.20 4464.64 505.22 o 10 4 0 213.94 235.71 12.54 o 12 4 0 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1144.45 43.22 o 22 6 0 3200.75 3312.15 209.94 o 24 6 0 315.53 307.96 17.18 o 26 6 0 1191.91 1139.40 61.48 o 1 7 0 262.20 244.43 17.86 o 3 7 0 1844.16 1784.09 72.12 o 5 7 0 548.50 526.76 32.99 o 7 7 0 162.41 148.32 19.09 o 9 7 0 1368.78 1325.90 76.48 o 11 7 0 892.67 844.81 62.16 o 13 7 0 47.01 52.49 11.31 o 15 7 0 1876.15 1893.96 83.43 o 17 7 0 129.63 150.50 15.81 o 19 7 0 227.79 195.22 18.27 o 21 7 0 265.40 237.61 16.90 o 23 7 0 267.78 268.56 18.68 o 0 8 0 57.52 95.84 24.13 o 2 8 0 2095.54 2224.96 258.20 o 4 8 0 2907.54 2558.55 303.46 o 6 8 0 51.30 43.76 15.13 o 8 8 0 3412.36 3650.78 163.86 o 10 8 0 478.16 521.17 44.58 o 12 8 0 85.22 64.89 14.59 o 14 8 0 110.33 87.66 16.36 o 16 8 0 904.74 834.31 47.71 o 18 8 0 133.18 109.74 18.13 o 20 8 0 2050.85 1918.50 237.61 o 1 9 0 212.14 195.90 32.31 o 5 9 0 340.10 310.96 41.99 o 7 9 0 2965.50 3028.60 126.92 o 9 9 0 787.81 807.32 55.62 o 11 9 0 1903.78 1914.14 113.29 o 13 9 0 278.79 245.39 52.76 o -33 1 1 72.34 47.17 7.63 o -31 1 1 2.33 20.04 6.95 o -29 1 1 173.84 161.82 9.00 o -27 1 1 485.77 533.85 31.76 o -25 1 1 7.15 6.41 4.64 o -23 1 1 549.60 535.35 18.13 o -21 1 1 293.90 313.96 9.82 o -19 1 1 1818.85 1854.02 51.53 o -17 1 1 383.31 408.29 13.50 o -15 1 1 383.34 354.85 28.76 o -13 1 1 4.80 15.81 4.09 o -11 1 1 2832.54 2736.32 638.00 o -9 1 1 1290.70 1222.02 285.74 o -7 1 1 2924.61 2452.35 663.63 o -3 1 1 36998.98 4.50 5.04 x -1 1 1 1529.34 433.10 147.64 x 1 1 1 1170.62 15.27 8.18 x 9 1 1 558.47 403.39 94.20 o 13 1 1 756.29 542.16 43.90 o 17 1 1 5426.49 5277.96 132.24 o 19 1 1 10797.21 10313.12 278.51 o 21 1 1 22.62 29.17 4.77 o 23 1 1 3179.19 3213.59 101.29 o 25 1 1 2496.26 2659.43 74.98 o 27 1 1 590.79 712.84 42.53 o 29 1 1 795.33 897.43 35.85 o 31 1 1 0.00 -0.27 6.13 o 33 1 1 147.14 134.42 16.22 o -32 2 1 3083.28 2929.35 130.74 o -30 2 1 1165.85 991.22 65.30 o -28 2 1 1217.44 1240.56 57.80 o -26 2 1 38.59 38.72 6.27 o -24 2 1 4800.36 4788.28 193.58 o -22 2 1 266.26 283.69 11.18 o -20 2 1 7.24 14.86 4.77 o -18 2 1 1333.09 1473.81 48.80 o -16 2 1 2535.51 2588.27 78.52 o -14 2 1 2718.11 2677.70 245.79 o -12 2 1 503.78 465.55 43.35 o -10 2 1 40.19 44.31 13.22 o -8 2 1 730.41 658.86 217.44 o -6 2 1 574.12 466.50 154.46 o -4 2 1 12027.36 10813.44 5050.02 o -2 2 1 2115.05 1652.67 548.30 o 0 2 1 8235.24 6832.06 2270.90 o 2 2 1 2696.70 2293.80 760.42 o 6 2 1 1674.07 1731.46 807.59 o 8 2 1 4171.66 4001.68 1318.26 o 10 2 1 1181.77 995.58 94.61 o 12 2 1 867.57 890.47 84.93 o 14 2 1 89.77 101.97 6.00 o 16 2 1 292.79 366.31 12.54 o 18 2 1 2067.49 2015.29 67.75 o 20 2 1 631.68 755.65 27.13 o 22 2 1 82.94 94.34 6.68 o 24 2 1 2352.12 2222.37 73.34 o 26 2 1 128.24 113.29 10.36 o 28 2 1 21.28 12.81 6.00 o 30 2 1 596.74 634.73 24.81 o 32 2 1 789.42 827.90 41.72 o -31 3 1 1153.01 1104.23 51.67 o -29 3 1 133.09 163.45 13.91 o -27 3 1 1872.08 1837.39 61.76 o -25 3 1 879.45 836.90 48.40 o -23 3 1 622.63 606.24 28.08 o -21 3 1 161.85 164.54 9.68 o -19 3 1 1002.82 1030.34 37.76 o -17 3 1 415.52 443.60 16.50 o -15 3 1 8337.72 8922.47 259.70 o -13 3 1 171.94 197.67 9.00 o -11 3 1 1092.91 1110.91 125.56 o -9 3 1 1231.33 1238.24 138.51 o -7 3 1 10941.80 9975.99 1118.68 o -5 3 1 2097.38 1774.27 586.88 o -3 3 1 92.45 89.16 31.49 o -1 3 1 88.85 105.38 37.49 o 1 3 1 90.68 83.16 42.67 o 3 3 1 17.86 11.18 9.27 o 5 3 1 454.91 432.70 143.00 o 7 3 1 2243.61 2147.66 344.49 o 9 3 1 192.08 192.35 22.90 o 11 3 1 1609.82 1402.51 131.96 o 13 3 1 360.19 362.08 14.04 o 15 3 1 51.13 92.29 6.41 o 17 3 1 353.95 391.39 13.09 o 19 3 1 665.92 600.78 25.77 o 21 3 1 434.87 386.35 16.50 o 23 3 1 510.91 419.74 17.99 o 25 3 1 383.13 376.26 26.04 o 27 3 1 940.68 878.07 39.81 o 29 3 1 432.18 446.60 25.90 o 31 3 1 12.27 22.08 7.09 o -30 4 1 443.61 395.48 26.31 o -28 4 1 27.33 33.67 8.72 o -26 4 1 156.45 172.45 11.31 o -24 4 1 1028.13 1076.01 70.62 o -22 4 1 531.81 517.49 19.22 o -20 4 1 0.08 -4.50 5.04 o -18 4 1 3.90 -2.73 5.32 o -16 4 1 401.36 373.53 13.09 o -14 4 1 7265.88 7444.71 269.38 o -12 4 1 5240.72 5327.99 184.45 o -10 4 1 6832.92 6538.28 228.21 o -8 4 1 3791.70 3950.29 147.50 o -6 4 1 5409.49 5411.56 605.96 o -4 4 1 8127.00 7825.74 871.53 o -2 4 1 5105.53 5292.27 599.97 o 0 4 1 557.36 436.38 51.53 o 2 4 1 692.56 592.74 96.25 o 4 4 1 53.66 72.39 13.50 o 6 4 1 2468.14 2215.15 253.84 o 8 4 1 333.52 299.78 14.59 o 10 4 1 31.79 60.80 7.91 o 12 4 1 47.24 56.71 7.77 o 14 4 1 1901.27 1765.00 46.76 o 16 4 1 64.70 27.95 6.00 o 18 4 1 1952.35 1717.56 66.39 o 20 4 1 617.69 688.03 34.22 o 22 4 1 1339.05 1550.56 86.16 o 24 4 1 85.95 123.51 11.04 o 26 4 1 33.02 44.44 8.18 o 28 4 1 89.79 106.61 9.54 o 30 4 1 7.56 9.82 8.18 o -29 5 1 127.87 119.01 16.50 o -27 5 1 1085.55 1098.92 39.40 o -25 5 1 8.93 12.00 7.63 o -23 5 1 880.03 943.64 38.58 o -21 5 1 230.95 211.99 14.59 o -19 5 1 327.56 385.66 15.00 o -17 5 1 1247.10 1279.68 49.21 o -15 5 1 108.26 95.02 10.77 o -13 5 1 240.88 240.75 15.40 o -11 5 1 158.08 155.14 10.91 o -9 5 1 5.63 -10.22 7.63 o -7 5 1 13259.93 14090.83 515.72 o -5 5 1 7706.44 7647.15 254.66 o -3 5 1 262.00 208.03 16.09 o -1 5 1 1905.70 1634.13 61.76 o 1 5 1 13108.94 12731.53 493.22 o 3 5 1 91.21 101.83 13.22 o 5 5 1 103.29 155.27 14.04 o 7 5 1 10523.22 10683.38 386.21 o 9 5 1 799.99 742.70 31.22 o 11 5 1 0.00 3.27 7.36 o 13 5 1 46.92 31.35 8.72 o 15 5 1 40.25 68.57 9.00 o 17 5 1 674.67 627.10 28.08 o 19 5 1 325.45 322.95 13.22 o 21 5 1 14.02 5.59 8.04 o 23 5 1 285.96 259.97 15.13 o 25 5 1 877.63 842.49 44.31 o 27 5 1 723.57 760.15 38.85 o 29 5 1 96.51 99.38 22.63 o -26 6 1 475.84 435.01 23.99 o -24 6 1 451.48 417.29 19.90 o -22 6 1 309.50 294.19 22.49 o -20 6 1 2059.73 2032.88 72.25 o -18 6 1 20.26 15.40 8.04 o -16 6 1 448.98 377.62 20.59 o -14 6 1 655.37 763.83 45.26 o -12 6 1 49.01 23.31 8.18 o -10 6 1 654.73 635.55 32.72 o -8 6 1 1378.49 1702.97 83.70 o -6 6 1 820.13 975.68 46.08 o -4 6 1 3529.61 3625.97 120.10 o -2 6 1 646.08 759.47 33.40 o 0 6 1 123.72 117.38 14.72 o 2 6 1 656.88 881.61 35.99 o 4 6 1 7750.18 8331.37 282.47 o 6 6 1 1591.56 1691.79 65.16 o 8 6 1 796.05 763.83 32.45 o 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3280.80 255.75 o -28 0 2 0.08 -1.09 7.50 o -26 0 2 0.09 11.86 7.09 o -24 0 2 159.42 201.22 16.90 o -22 0 2 4223.98 4498.04 160.45 o -20 0 2 783.82 658.59 26.45 o -18 0 2 4202.22 4457.15 190.17 o -16 0 2 1587.88 1589.82 71.98 o -14 0 2 154.93 157.05 18.81 o -12 0 2 1412.89 1367.48 154.18 o -10 0 2 2552.56 2480.02 819.45 o -6 0 2 6436.41 5778.14 2696.24 o -4 0 2 796.78 865.53 287.78 o 12 0 2 4470.34 3805.51 438.83 o 16 0 2 1478.01 1562.28 66.94 o 18 0 2 2635.40 3101.39 103.61 o 20 0 2 22590.31 24614.43 667.72 o 22 0 2 8.13 26.45 6.95 o 24 0 2 3704.40 3930.66 154.46 o 26 0 2 262.57 272.10 26.17 o 28 0 2 3.13 -2.86 7.50 o 30 0 2 298.63 359.08 23.58 o 32 0 2 1099.58 1170.49 165.23 o -33 1 2 1931.60 2016.52 81.39 o -31 1 2 1066.62 1037.43 48.26 o -29 1 2 160.59 156.91 10.09 o -27 1 2 1762.83 1739.78 85.48 o -25 1 2 92.92 100.88 6.95 o -23 1 2 835.04 907.38 23.86 o -21 1 2 4781.65 5067.47 148.32 o -19 1 2 5463.71 5240.88 161.27 o -17 1 2 865.01 865.94 28.22 o -15 1 2 1290.46 1204.84 31.35 o 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