#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215974.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_2215974_Fobs loop_ _publ_author_name 'Nasim, Shama' 'Parkin, Sean' 'Crooks, Peter A.' _publ_section_title ; (11R)-13-(1-Naphthylmethylamino)-4,5-epoxy-11,13-dihydrocostunolide ; _journal_coeditor_code HG2301 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4274 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.3842 _cell_length_b 11.9025 _cell_length_c 18.6386 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high .8357 _[local]_cod_data_source_file hg2301Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x06110_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.58 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 -2 0 0 1429.02 1494.73 65.96 o -2 0 0 1429.02 1460.40 67.22 o -2 0 0 1429.02 1500.53 66.36 o 2 0 0 1429.02 1332.45 65.57 o -4 0 0 67.86 36.45 3.04 o -4 0 0 67.86 40.73 3.87 o -4 0 0 67.86 33.35 3.46 o -6 0 0 4.40 1.91 1.67 o -6 0 0 4.40 .79 3.29 o -6 0 0 4.40 1.70 2.07 o -6 0 0 4.40 7.51 2.00 o -6 0 0 4.40 2.89 2.06 o -8 0 0 257.08 219.92 15.15 o -8 0 0 257.08 224.05 11.79 o -8 0 0 257.08 251.71 10.81 o -8 0 0 257.08 249.48 11.42 o -10 0 0 1.84 4.68 2.73 o -10 0 0 1.84 3.44 2.53 o 1 -1 0 6067.51 6229.72 276.72 o -1 -1 0 6067.51 6165.57 276.00 o -1 -1 0 6067.51 5924.49 281.45 o -1 1 0 6067.51 5962.18 277.80 o -2 -1 0 37086.96 19089.97 858.33 o -2 1 0 37086.97 18883.75 857.90 o -2 1 0 37086.97 18984.47 875.80 o -3 -1 0 2214.22 2594.00 117.59 o -3 1 0 2214.22 2616.67 116.05 o -3 1 0 2214.22 2479.53 117.23 o -3 1 0 2214.22 2538.15 114.79 o -3 1 0 2214.22 2341.66 114.18 o -3 -1 0 2214.22 2592.75 114.95 o -4 -1 0 4388.04 5016.17 221.60 o -4 1 0 4388.04 5123.10 223.76 o -4 1 0 4388.04 4905.42 226.12 o -4 1 0 4388.04 4612.45 221.06 o -4 1 0 4388.04 4576.08 220.33 o -4 -1 0 4388.04 5072.04 226.97 o -5 1 0 2358.72 2397.01 113.93 o -5 -1 0 2358.72 2546.15 117.50 o -5 1 0 2358.72 2625.16 115.93 o -5 -1 0 2358.72 2469.02 114.26 o -5 1 0 2358.72 2521.06 117.23 o -6 1 0 708.73 704.65 29.69 o -6 1 0 708.73 775.18 35.98 o -6 -1 0 708.73 713.33 31.50 o -6 -1 0 708.73 787.61 36.26 o -6 -1 0 708.73 725.86 33.99 o -6 -1 0 708.73 720.24 29.74 o -6 1 0 708.73 724.69 32.63 o -6 -1 0 708.73 692.28 32.56 o -6 1 0 708.73 724.50 31.54 o -7 -1 0 134.68 135.02 7.44 o -7 -1 0 134.68 140.73 10.04 o -7 -1 0 134.68 140.80 7.17 o -7 1 0 134.68 144.56 7.60 o -7 1 0 134.68 142.88 10.13 o -7 1 0 134.68 139.95 7.19 o -7 1 0 134.68 137.94 6.75 o -7 -1 0 134.68 145.29 6.98 o -8 -1 0 23.86 30.82 7.62 o -8 -1 0 23.86 29.99 3.29 o -8 1 0 23.86 24.08 3.43 o -8 -1 0 23.86 22.17 2.95 o -8 1 0 23.86 15.42 2.77 o -8 1 0 23.86 20.21 2.89 o -8 1 0 23.86 18.69 7.36 o -9 1 0 4.09 5.14 2.65 o -9 -1 0 4.09 1.38 2.49 o -9 1 0 4.09 8.26 2.91 o -9 -1 0 4.09 6.78 2.82 o -10 -1 0 .21 -1.86 2.48 o -10 1 0 .21 -2.40 2.40 o -10 -1 0 .21 -1.53 2.35 o -10 1 0 .21 -.60 2.53 o -11 1 0 15.34 18.05 2.10 o 0 2 0 905.57 771.46 34.42 o 0 -2 0 905.57 722.10 34.98 o 0 -2 0 905.57 757.37 34.40 o -1 2 0 16001.80 12065.34 569.07 o 1 -2 0 16001.80 12922.20 564.73 o -2 2 0 36885.57 22388.72 988.88 o -2 2 0 36885.57 22099.37 1001.08 o -2 -2 0 36885.59 20318.12 980.62 o -2 -2 0 36885.59 22043.66 1001.77 o -3 2 0 4025.99 4453.53 207.02 o -3 -2 0 4025.99 4789.15 208.18 o -3 -2 0 4025.99 4795.83 203.62 o -3 2 0 4025.99 4138.72 202.09 o 3 2 0 4025.99 4223.89 202.37 o -4 2 0 234.21 207.43 11.03 o -4 -2 0 234.21 220.61 10.84 o -4 2 0 234.21 219.47 10.10 o -4 2 0 234.21 226.76 11.27 o -4 2 0 234.21 191.13 10.12 o -4 -2 0 234.21 194.64 11.33 o -5 2 0 31.62 25.18 3.65 o -5 2 0 31.62 28.24 3.90 o -5 -2 0 31.62 28.19 4.13 o -5 -2 0 31.62 26.62 3.41 o -5 2 0 31.62 25.13 2.27 o -6 -2 0 177.73 178.55 9.91 o -6 2 0 177.73 184.64 8.89 o -6 2 0 177.73 197.31 10.96 o -6 2 0 177.73 163.85 7.93 o -6 2 0 177.73 188.78 10.85 o -6 -2 0 177.73 173.29 8.00 o -6 -2 0 177.73 161.61 8.36 o -6 2 0 177.73 169.17 8.07 o -6 -2 0 177.73 185.24 11.19 o -6 2 0 177.73 183.59 8.49 o -7 -2 0 76.10 74.72 4.50 o -7 2 0 76.10 78.02 4.75 o -7 2 0 76.10 73.58 4.29 o -7 2 0 76.10 74.33 4.57 o -7 2 0 76.10 67.89 7.41 o -7 -2 0 76.10 69.74 4.36 o -7 -2 0 76.10 63.92 7.06 o -7 -2 0 76.10 61.63 3.86 o -7 -2 0 76.10 68.35 5.76 o -8 2 0 32.73 29.37 3.21 o -8 -2 0 32.73 27.68 2.99 o -8 -2 0 32.73 25.59 3.34 o -8 -2 0 32.73 26.97 7.25 o -8 2 0 32.73 28.91 3.24 o -8 -2 0 32.73 25.74 2.53 o -8 2 0 32.73 27.23 3.56 o -9 2 0 10.52 8.37 2.80 o -9 -2 0 10.52 9.61 2.94 o -9 2 0 10.52 7.23 2.71 o -9 -2 0 10.52 5.39 2.55 o -9 -2 0 10.52 6.83 1.90 o -9 2 0 10.52 4.26 2.78 o -10 -2 0 35.77 39.72 3.21 o -10 -2 0 35.77 41.41 3.30 o -10 2 0 35.77 39.38 3.31 o -10 2 0 35.77 35.64 3.33 o -11 2 0 91.61 84.40 4.47 o 1 3 0 11.60 9.95 1.97 o -1 3 0 11.60 10.91 1.85 o -1 -3 0 11.60 11.04 1.94 o 1 -3 0 11.60 9.33 1.76 o -1 -3 0 11.60 11.17 1.79 o -1 3 0 11.60 11.11 1.70 o -2 3 0 8.82 6.41 1.49 o 2 3 0 8.82 6.39 1.95 o -2 -3 0 8.82 5.16 1.83 o 2 -3 0 8.82 4.62 1.83 o -2 3 0 8.82 5.58 1.02 o -2 3 0 8.82 5.49 1.79 o -3 -3 0 5389.19 6013.87 264.52 o 3 3 0 5389.19 5703.47 263.50 o -3 3 0 5389.19 5757.32 269.00 o -4 3 0 2358.22 2764.47 122.35 o -4 3 0 2358.22 2531.18 123.15 o -4 -3 0 2358.21 2746.64 121.18 o -4 3 0 2358.22 2736.88 120.74 o -4 -3 0 2358.21 2506.06 123.87 o -5 3 0 2537.59 2462.36 101.60 o -5 3 0 2537.59 2491.59 109.11 o -5 3 0 2537.59 2612.96 112.93 o -5 -3 0 2537.58 2722.97 120.62 o -5 -3 0 2537.58 2459.75 102.91 o -5 3 0 2537.59 2539.17 119.59 o -5 -3 0 2537.58 2713.66 117.49 o -6 3 0 331.72 302.48 16.07 o -6 3 0 331.72 268.66 12.33 o -6 3 0 331.72 310.04 13.76 o -6 3 0 331.72 290.72 12.52 o -6 -3 0 331.72 273.42 12.08 o -6 3 0 331.72 299.55 13.25 o -6 -3 0 331.72 262.10 13.06 o -6 -3 0 331.72 309.07 16.56 o -6 -3 0 331.72 302.06 12.56 o -6 -3 0 331.72 302.34 15.36 o -7 -3 0 259.18 247.29 12.15 o -7 3 0 259.18 251.21 11.49 o -7 3 0 259.18 292.15 12.89 o -7 3 0 259.18 263.28 11.83 o -7 -3 0 259.18 249.40 11.18 o -7 3 0 259.18 275.15 12.38 o -7 3 0 259.18 246.38 15.28 o -7 -3 0 259.18 274.67 16.09 o -7 -3 0 259.18 280.77 11.73 o -7 -3 0 259.18 254.65 14.25 o -8 -3 0 8.48 7.42 1.91 o -8 3 0 8.48 9.35 2.78 o -8 -3 0 8.48 6.71 2.53 o -8 3 0 8.48 3.50 2.54 o -8 -3 0 8.48 8.56 6.90 o -8 -3 0 8.48 5.06 2.69 o -8 3 0 8.48 5.00 2.87 o -9 3 0 .05 .18 2.63 o -9 3 0 .05 2.38 2.68 o -9 3 0 .05 -1.01 2.61 o -9 -3 0 .05 -1.23 1.72 o -9 -3 0 .05 1.23 2.46 o -10 3 0 282.02 314.82 14.22 o -10 -3 0 282.02 308.58 13.36 o 0 -4 0 730.66 653.14 31.27 o 0 4 0 730.66 688.26 31.31 o 1 4 0 84.07 78.00 4.91 o -1 4 0 84.07 75.46 4.64 o -1 -4 0 84.07 73.68 4.90 o -1 -4 0 84.07 66.67 4.19 o -1 4 0 84.07 75.15 4.59 o 1 -4 0 84.07 63.30 4.72 o -2 -4 0 824.46 776.94 36.47 o 2 4 0 824.46 759.55 36.45 o -2 4 0 824.46 809.49 36.72 o -2 4 0 824.46 774.68 35.97 o -2 -4 0 824.46 773.53 36.93 o -3 4 0 1398.85 1398.92 63.66 o -3 -4 0 1398.85 1369.44 64.40 o 3 4 0 1398.85 1262.67 63.09 o -3 4 0 1398.85 1402.41 62.43 o -3 -4 0 1398.85 1399.53 63.21 o -4 4 0 81.86 79.33 5.89 o -4 4 0 81.86 80.51 4.68 o -4 -4 0 81.86 79.28 6.12 o -4 -4 0 81.86 79.10 6.18 o -5 4 0 1618.60 1502.32 67.08 o -5 4 0 1618.60 1528.51 62.64 o -5 4 0 1618.60 1686.30 73.87 o -5 -4 0 1618.60 1505.03 62.27 o -5 4 0 1618.60 1609.09 69.48 o -5 4 0 1618.60 1571.78 62.49 o -5 -4 0 1618.60 1511.91 63.27 o -5 -4 0 1618.60 1691.09 73.03 o -6 -4 0 54.95 48.05 3.16 o -6 -4 0 54.95 54.06 6.06 o -6 4 0 54.95 58.15 4.21 o -6 4 0 54.95 55.03 6.04 o -6 4 0 54.95 49.98 3.59 o -6 4 0 54.95 55.65 4.32 o -6 -4 0 54.95 52.37 3.75 o -6 -4 0 54.95 53.64 6.45 o -7 4 0 121.85 134.94 7.24 o -7 -4 0 121.85 122.25 6.00 o -7 -4 0 121.85 124.89 6.48 o -7 4 0 121.85 131.45 6.93 o -7 4 0 121.85 128.11 6.79 o -7 4 0 121.85 112.25 9.40 o -7 -4 0 121.85 121.68 9.94 o -7 -4 0 121.85 120.51 9.07 o -8 -4 0 109.13 112.02 6.11 o -8 -4 0 109.13 107.54 5.59 o -8 4 0 109.13 120.12 6.43 o -8 4 0 109.13 114.50 6.76 o -9 4 0 155.51 157.41 7.98 o -9 -4 0 155.51 168.28 7.64 o -9 -4 0 155.51 154.72 7.13 o -9 4 0 155.51 144.98 8.27 o -10 4 0 10.82 6.25 2.53 o -10 -4 0 10.82 9.17 1.82 o -10 -4 0 10.82 7.97 2.31 o 1 -5 0 1461.39 1431.87 68.38 o -1 5 0 1461.39 1471.37 68.37 o -1 -5 0 1461.39 1398.73 69.27 o 1 5 0 1461.39 1586.00 68.76 o -1 5 0 1461.39 1503.65 69.12 o -1 -5 0 1461.39 1563.47 68.74 o -2 -5 0 177.77 196.19 10.81 o -2 5 0 177.77 199.70 11.03 o -2 -5 0 177.77 213.20 11.28 o 2 5 0 177.77 205.17 11.22 o -2 5 0 177.77 218.57 10.60 o -3 5 0 773.62 769.53 37.04 o -3 -5 0 773.62 817.93 37.01 o -3 5 0 773.62 776.51 36.01 o 3 5 0 773.62 732.52 36.89 o -3 -5 0 773.62 777.53 37.37 o -4 5 0 29.31 24.62 2.61 o -4 5 0 29.31 28.51 3.04 o -4 5 0 29.31 30.22 4.10 o -4 -5 0 29.31 33.00 4.52 o -4 -5 0 29.31 30.33 4.39 o -4 -5 0 29.31 24.77 2.23 o -5 5 0 231.41 204.00 10.12 o -5 -5 0 231.41 219.57 13.03 o -5 -5 0 231.41 201.13 9.59 o -5 5 0 231.41 233.84 12.82 o -5 5 0 231.41 224.92 9.74 o -5 -5 0 231.41 212.75 9.38 o -5 -5 0 231.41 233.68 12.89 o -5 5 0 231.41 228.93 10.68 o -5 5 0 231.41 221.88 9.52 o -6 -5 0 3.85 10.12 5.23 o -6 -5 0 3.85 14.69 4.96 o -6 5 0 3.85 7.53 2.59 o -6 5 0 3.85 15.89 2.78 o -6 -5 0 3.85 9.43 2.24 o -6 -5 0 3.85 10.17 1.96 o -6 5 0 3.85 15.27 2.95 o -6 5 0 3.85 7.32 4.44 o -7 -5 0 367.99 312.54 19.27 o -7 5 0 367.99 317.65 15.07 o -7 5 0 367.99 311.44 18.67 o -7 -5 0 367.99 334.10 14.27 o -7 5 0 367.99 329.87 14.35 o -7 -5 0 367.99 325.41 13.89 o -7 5 0 367.99 351.49 15.82 o -8 -5 0 393.27 446.36 18.39 o -8 5 0 393.27 422.04 20.17 o -8 5 0 393.27 432.70 19.47 o -8 -5 0 393.27 425.76 17.91 o -9 -5 0 263.52 296.16 12.78 o -9 -5 0 263.52 291.41 12.39 o -9 5 0 263.52 292.31 13.55 o -10 -5 0 69.09 60.30 3.66 o -10 -5 0 69.09 60.73 3.30 o -10 5 0 69.09 63.44 3.81 o 0 6 0 556.13 574.99 26.62 o 0 -6 0 556.13 523.61 26.53 o -1 6 0 73.69 92.95 6.26 o 1 6 0 73.69 91.91 6.60 o -1 6 0 73.69 102.49 6.26 o -1 -6 0 73.69 84.87 6.62 o -2 -6 0 330.72 368.94 19.22 o -2 6 0 330.73 391.07 19.26 o -2 6 0 330.73 401.78 18.65 o -2 -6 0 330.72 359.33 18.69 o 2 6 0 330.72 365.47 19.24 o -3 6 0 142.05 122.28 7.08 o -3 -6 0 142.05 113.43 5.51 o -3 -6 0 142.05 135.87 8.37 o -3 6 0 142.05 132.28 8.11 o -3 6 0 142.05 108.85 5.79 o 3 6 0 142.05 130.98 8.55 o -3 -6 0 142.05 119.69 7.76 o -4 -6 0 119.96 121.94 8.44 o -4 6 0 119.96 108.93 6.00 o -4 6 0 119.96 104.09 5.57 o -4 6 0 119.96 115.29 6.47 o -4 6 0 119.96 108.92 7.76 o -4 -6 0 119.96 105.65 5.18 o -4 6 0 119.96 102.90 5.26 o -4 -6 0 119.96 108.55 7.74 o -5 6 0 31.87 41.41 3.17 o -5 6 0 31.87 37.72 5.35 o -5 6 0 31.87 38.74 3.64 o -5 -6 0 31.87 38.54 3.27 o -5 6 0 31.87 31.05 3.28 o -5 -6 0 31.87 44.06 6.25 o -5 6 0 31.87 40.36 3.79 o -5 -6 0 31.87 38.66 2.84 o -5 -6 0 31.87 43.94 6.06 o -6 -6 0 824.65 813.58 33.21 o -6 6 0 824.65 840.65 36.57 o -6 -6 0 824.65 825.72 39.82 o -6 6 0 824.65 855.87 33.02 o -6 -6 0 824.65 751.34 40.61 o -6 6 0 824.65 789.76 35.18 o -6 6 0 824.65 769.55 39.98 o -7 6 0 1648.63 1603.78 73.72 o -7 6 0 1648.63 1697.45 66.51 o -7 -6 0 1648.63 1704.23 66.13 o -7 6 0 1648.63 1614.92 71.15 o -7 -6 0 1648.63 1682.23 67.14 o -8 6 0 37.28 36.39 4.21 o -8 -6 0 37.28 38.26 3.03 o -8 -6 0 37.28 34.06 3.49 o -8 6 0 37.28 35.47 3.80 o -8 6 0 37.28 34.10 3.46 o -9 6 0 398.60 376.16 17.39 o -9 -6 0 398.60 374.49 15.75 o -9 -6 0 398.60 383.09 15.43 o -9 6 0 398.60 355.27 16.66 o -10 6 0 12.71 7.33 2.00 o 1 -7 0 1566.09 1508.47 59.72 o -1 7 0 1566.09 1733.82 74.90 o 1 7 0 1566.09 1549.92 63.20 o 1 7 0 1566.09 1670.33 74.35 o -1 -7 0 1566.09 1564.65 59.77 o -1 -7 0 1566.09 1574.03 74.23 o 2 7 0 141.61 133.63 6.22 o -2 7 0 141.61 130.19 6.40 o -2 -7 0 141.61 135.85 6.19 o -2 7 0 141.61 148.41 8.44 o -2 -7 0 141.61 142.64 5.88 o -2 7 0 141.61 128.77 6.12 o -2 -7 0 141.61 149.31 9.40 o -2 7 0 141.61 139.28 8.84 o 2 -7 0 141.61 128.01 5.77 o 2 7 0 141.61 148.26 9.39 o -3 7 0 4.12 2.69 1.91 o 3 7 0 4.12 4.49 1.70 o 3 7 0 4.12 1.67 4.44 o -3 7 0 4.12 4.25 3.60 o 3 -7 0 4.12 2.56 1.35 o -3 7 0 4.12 6.59 2.99 o -3 7 0 4.12 2.68 1.42 o -3 7 0 4.12 2.27 1.84 o -3 -7 0 4.12 2.80 1.61 o -3 -7 0 4.12 4.37 4.17 o -3 7 0 4.12 5.00 2.22 o -3 -7 0 4.12 4.30 1.50 o -4 7 0 491.04 462.33 19.54 o -4 -7 0 491.04 491.92 19.39 o -4 7 0 491.04 487.47 21.67 o -4 7 0 491.04 449.32 19.35 o -4 7 0 491.04 491.27 24.54 o -4 7 0 491.04 469.09 22.67 o -4 -7 0 491.04 449.33 24.46 o -5 -7 0 11.24 14.67 2.23 o -5 7 0 11.24 19.18 2.83 o 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