#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202009.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_2202009_Fobs loop_ _publ_author_name 'Doriguetto, Antonio C.' 'Duarte, Lucienir P.' 'Ellena, Javier A.' 'Silva, Gr\'acia D. F.' 'Mascarenhas, Yvonne P.' 'Cota, Andr\'e B.' _publ_section_title ; 3-Oxoolean-12-en-20-yl \a-methylcarboxylate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o164 _journal_page_last o166 _journal_volume 59 _journal_year 2003 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.565 _cell_angle_gamma 90.000 _cell_length_a 12.0144 _cell_length_b 7.2750 _cell_length_c 30.3643 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8384 _[local]_cod_data_source_file lh60252sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' a8' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.47 _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' 'x+1/2, y+1/2, z' '-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 2209.62 1845.57 118.49 o 4 0 0 445.59 381.88 23.36 o 6 0 0 2794.16 3050.32 238.92 o 8 0 0 84.13 108.20 15.58 o 10 0 0 2558.45 2895.68 304.98 o 12 0 0 650.54 598.41 146.02 o 14 0 0 113.28 86.22 73.43 o 3 1 0 10043.27 9828.39 454.78 o 5 1 0 3701.71 3574.55 163.68 o 7 1 0 1849.41 1873.76 89.66 o 9 1 0 536.74 534.86 31.49 o 11 1 0 149.82 166.73 19.75 o 13 1 0 94.21 25.31 32.47 o 0 2 0 1388.74 1618.14 151.38 o 2 2 0 2014.82 2121.82 117.55 o 4 2 0 2221.43 2346.64 138.93 o 6 2 0 1377.81 1456.11 69.65 o 8 2 0 735.23 750.44 38.69 o 10 2 0 52.80 74.78 16.24 o 12 2 0 107.26 125.93 42.62 o 1 3 0 1134.71 1328.55 66.32 o 3 3 0 289.60 341.91 22.17 o 5 3 0 331.15 341.24 17.20 o 7 3 0 276.55 297.50 21.15 o 9 3 0 174.87 174.95 31.29 o 11 3 0 24.53 54.76 17.87 o 13 3 0 69.49 113.99 41.15 o 0 4 0 1849.28 1902.28 138.08 o 2 4 0 157.79 167.39 18.08 o 4 4 0 1209.20 1421.93 61.62 o 6 4 0 564.95 543.46 37.62 o 8 4 0 511.73 413.66 50.90 o 10 4 0 531.51 498.26 60.62 o 12 4 0 88.13 85.16 35.83 o 1 5 0 1106.84 1239.40 107.71 o 3 5 0 3393.61 4011.29 205.91 o 5 5 0 1906.43 2239.76 147.54 o 7 5 0 1063.48 1124.77 78.69 o 9 5 0 394.90 428.81 62.55 o 11 5 0 1.66 33.38 30.59 o 0 6 0 4013.17 4654.63 283.16 o 2 6 0 195.24 186.76 17.35 o 4 6 0 232.56 231.99 20.15 o 6 6 0 2.30 21.55 22.18 o 8 6 0 66.79 49.11 23.45 o 10 6 0 229.74 200.02 65.31 o 1 7 0 775.90 752.27 69.00 o 3 7 0 197.67 207.33 37.05 o 5 7 0 206.59 261.40 52.36 o 7 7 0 68.60 64.16 27.59 o 0 8 0 97.08 73.57 53.12 o 4 8 0 120.03 119.32 48.95 o -14 0 1 189.36 197.62 115.29 o -12 0 1 468.40 434.59 79.27 o -10 0 1 2118.55 2452.61 288.15 o -8 0 1 3637.76 3685.86 221.81 o -6 0 1 2607.68 2437.86 191.50 o -4 0 1 100.12 89.00 8.48 o -2 0 1 28047.38 1368.57 474.50 o 4 0 1 25.45 12.52 5.56 o 6 0 1 12323.46 12358.15 978.34 o 8 0 1 100.36 98.46 16.97 o 10 0 1 137.55 187.32 38.80 o 12 0 1 115.10 93.31 44.64 o 14 0 1 11.14 -9.87 39.08 o -13 1 1 245.87 249.61 68.82 o -11 1 1 881.93 932.22 65.07 o -9 1 1 1098.70 1131.07 56.64 o -7 1 1 1382.06 1386.16 75.67 o -5 1 1 599.93 658.39 29.90 o -3 1 1 3800.56 3560.00 153.75 o -1 1 1 23034.49 23468.05 2250.98 o 1 1 1 20117.67 21824.54 1669.29 o 3 1 1 5358.02 5095.21 235.33 o 5 1 1 6230.93 6482.06 365.06 o 7 1 1 1297.42 1356.64 70.67 o 9 1 1 116.46 110.99 24.41 o 11 1 1 174.26 173.25 42.35 o 13 1 1 9.46 -7.24 24.41 o -12 2 1 215.88 243.14 35.15 o -10 2 1 195.35 220.13 26.35 o -8 2 1 244.08 239.13 20.65 o -6 2 1 1727.90 1790.74 103.96 o -4 2 1 741.85 725.28 35.74 o -2 2 1 11152.34 11433.54 631.21 o 0 2 1 7939.73 9146.18 416.80 o 2 2 1 404.06 395.80 19.91 o 4 2 1 1938.72 1974.63 105.48 o 6 2 1 3045.90 3051.06 144.79 o 8 2 1 714.96 774.72 46.35 o 10 2 1 7.30 13.23 15.22 o 12 2 1 2.81 22.24 25.81 o -13 3 1 126.01 70.91 37.32 o -11 3 1 114.05 116.26 23.78 o -9 3 1 725.18 650.94 41.99 o -7 3 1 864.32 834.56 47.08 o -5 3 1 421.32 432.09 31.22 o -3 3 1 578.84 616.84 35.81 o -1 3 1 1872.49 2172.40 106.83 o 1 3 1 110.43 115.74 7.15 o 3 3 1 794.68 761.43 43.22 o 5 3 1 167.16 145.60 25.10 o 7 3 1 155.90 183.61 33.24 o 9 3 1 819.42 723.55 37.98 o 11 3 1 157.02 80.70 48.81 o 13 3 1 2.93 48.32 30.22 o -12 4 1 93.05 169.39 61.19 o -10 4 1 237.81 237.65 28.29 o -8 4 1 149.94 169.41 15.64 o -6 4 1 2029.36 2233.63 100.69 o -4 4 1 1481.70 1608.09 64.23 o -2 4 1 94.57 105.83 7.87 o 0 4 1 1906.64 2149.36 134.29 o 2 4 1 351.30 449.74 39.29 o 4 4 1 183.96 176.45 14.23 o 6 4 1 886.12 860.98 41.02 o 8 4 1 950.88 961.81 58.27 o 10 4 1 73.54 65.08 20.03 o 12 4 1 43.80 76.09 41.63 o -11 5 1 11.96 10.99 33.24 o -9 5 1 269.62 250.04 51.87 o -7 5 1 1775.93 1846.11 133.16 o -5 5 1 75.31 79.08 10.87 o -3 5 1 3459.76 4052.52 160.77 o -1 5 1 163.82 163.78 13.00 o 1 5 1 314.81 395.80 29.27 o 3 5 1 635.31 658.14 29.40 o 5 5 1 2236.80 2431.85 103.57 o 7 5 1 1576.38 1683.15 117.50 o 9 5 1 113.63 128.95 27.36 o 11 5 1 11.21 -26.25 37.71 o -10 6 1 120.29 107.86 45.54 o -8 6 1 293.37 305.95 75.65 o -6 6 1 254.44 273.03 40.68 o -4 6 1 621.87 702.12 45.22 o -2 6 1 2621.64 3001.74 132.56 o 0 6 1 407.98 434.80 25.03 o 2 6 1 1175.39 1366.91 66.73 o 4 6 1 1006.61 1131.02 80.09 o 6 6 1 718.36 809.94 84.82 o 8 6 1 36.86 4.08 34.77 o 10 6 1 24.70 -6.95 32.12 o -7 7 1 86.71 178.29 87.61 o -5 7 1 88.08 109.86 46.17 o -3 7 1 94.51 124.52 24.19 o -1 7 1 678.26 699.90 73.84 o 1 7 1 143.39 150.41 20.47 o 3 7 1 287.84 344.41 41.90 o 5 7 1 75.25 79.62 21.57 o 7 7 1 77.64 40.19 32.12 o -4 8 1 18.16 -9.87 33.38 o -2 8 1 24.01 12.52 31.99 o 0 8 1 27.55 27.67 34.49 o 2 8 1 84.64 97.63 44.22 o 4 8 1 31.47 115.29 72.04 o -14 0 2 7.29 27.67 38.80 o -12 0 2 28.90 8.21 40.05 o -10 0 2 4702.91 4723.59 266.59 o -8 0 2 974.27 1047.74 65.22 o -6 0 2 498.07 487.43 49.37 o -4 0 2 4498.86 4381.48 271.46 o -2 0 2 2244.13 1933.05 134.48 o 2 0 2 14429.64 13047.38 911.59 o 4 0 2 5074.26 5223.12 350.31 o 6 0 2 207.37 230.30 24.89 o 8 0 2 167.22 147.83 19.89 o 10 0 2 386.99 389.11 33.79 o 12 0 2 133.52 134.48 50.20 o -13 1 2 167.71 134.84 48.45 o -11 1 2 488.05 473.47 61.33 o -9 1 2 2996.10 3054.29 142.38 o -7 1 2 472.09 451.28 24.74 o -5 1 2 6935.51 6567.62 304.48 o -3 1 2 56.43 59.09 7.09 o -1 1 2 350.25 306.04 16.38 o 1 1 2 4334.93 4665.01 257.38 o 3 1 2 922.63 835.86 40.79 o 5 1 2 13910.20 13850.17 717.60 o 7 1 2 2149.76 2157.86 109.89 o 9 1 2 201.10 191.45 40.05 o 11 1 2 260.08 299.84 37.79 o 13 1 2 130.31 174.69 64.77 o -12 2 2 53.56 92.02 23.19 o -10 2 2 58.19 55.49 18.67 o -8 2 2 1756.07 1806.08 101.14 o -6 2 2 295.55 274.94 19.07 o -4 2 2 995.97 1014.69 61.68 o -2 2 2 555.18 533.69 30.11 o 0 2 2 7177.46 7942.67 363.40 o 2 2 2 672.71 726.32 36.63 o 4 2 2 1382.50 1395.37 67.73 o 6 2 2 2981.11 3054.32 142.41 o 8 2 2 352.48 344.05 21.86 o 10 2 2 111.65 168.01 40.47 o 12 2 2 75.83 104.44 37.35 o -13 3 2 20.44 47.10 60.29 o -11 3 2 138.36 134.18 26.91 o -9 3 2 270.50 319.41 50.34 o -7 3 2 167.08 145.73 18.84 o -5 3 2 320.75 311.38 16.76 o -3 3 2 621.48 573.02 26.41 o -1 3 2 3269.53 3949.62 182.78 o 1 3 2 1823.42 2064.54 118.21 o 3 3 2 404.13 354.00 25.24 o 5 3 2 45.02 41.63 9.58 o 7 3 2 701.47 640.57 57.85 o 9 3 2 192.11 184.22 18.52 o 11 3 2 20.04 0.44 23.33 o 13 3 2 81.92 32.12 52.85 o -12 4 2 28.17 53.96 37.27 o -10 4 2 467.64 413.82 97.97 o -8 4 2 851.20 846.06 51.08 o -6 4 2 42.03 39.62 10.07 o -4 4 2 240.88 255.51 20.37 o -2 4 2 2464.67 2856.06 151.38 o 0 4 2 1385.90 1422.52 72.71 o 2 4 2 529.03 599.18 27.75 o 4 4 2 183.78 203.18 13.70 o 6 4 2 740.13 747.90 42.94 o 8 4 2 596.78 565.48 39.43 o 10 4 2 165.67 182.78 34.30 o 12 4 2 11.54 32.12 41.86 o -11 5 2 15.10 -12.52 29.34 o -9 5 2 174.09 159.13 57.85 o -7 5 2 592.76 605.78 58.69 o -5 5 2 1827.69 2033.55 79.92 o -3 5 2 517.37 502.16 24.27 o -1 5 2 362.00 343.76 15.26 o 1 5 2 119.16 125.19 18.36 o 3 5 2 113.97 127.98 22.88 o 5 5 2 980.03 1104.24 52.92 o 7 5 2 356.59 336.46 35.14 o 9 5 2 197.15 179.26 39.91 o 11 5 2 149.18 108.20 68.28 o -10 6 2 239.24 232.17 89.14 o -8 6 2 198.83 224.04 46.87 o -6 6 2 48.22 40.46 17.43 o -4 6 2 708.44 799.28 74.73 o -2 6 2 290.86 295.68 18.01 o 0 6 2 279.84 231.76 17.67 o 2 6 2 90.25 108.58 28.09 o 4 6 2 589.93 669.70 64.71 o 6 6 2 392.59 418.05 59.65 o 8 6 2 195.06 203.31 39.22 o 10 6 2 7.74 3.62 47.21 o -7 7 2 14.63 26.58 29.07 o -5 7 2 192.52 256.52 51.37 o -3 7 2 320.64 371.81 52.64 o -1 7 2 90.03 72.38 23.61 o 1 7 2 138.76 117.90 21.98 o 3 7 2 19.17 15.30 23.64 o 5 7 2 207.47 293.16 39.16 o 7 7 2 15.88 80.94 30.17 o -4 8 2 25.54 3.17 31.41 o -2 8 2 5.77 50.20 33.24 o 0 8 2 19.44 4.17 29.34 o 2 8 2 246.19 263.12 87.06 o 4 8 2 39.94 78.16 58.69 o -12 0 3 431.20 624.28 124.88 o -10 0 3 3.23 -4.17 21.00 o -8 0 3 151.49 162.71 17.11 o -6 0 3 416.58 399.54 35.74 o -4 0 3 496.86 502.31 31.71 o -2 0 3 9252.68 7420.82 462.54 o 0 0 3 35.45 2.78 1.39 o 2 0 3 1025.33 813.83 76.63 o 4 0 3 171.29 150.47 15.58 o 6 0 3 3.28 -4.17 18.22 o 8 0 3 68.11 59.52 19.61 o 10 0 3 129.86 122.66 24.75 o 12 0 3 2.19 12.52 26.42 o -13 1 3 29.18 -20.00 30.99 o -11 1 3 94.06 84.18 20.55 o -9 1 3 3.64 8.21 10.99 o -7 1 3 822.10 788.38 43.69 o -5 1 3 781.46 667.95 29.94 o -3 1 3 6706.17 6294.57 301.25 o -1 1 3 6669.92 5675.29 271.25 o 1 1 3 2934.54 3189.12 162.48 o 3 1 3 3015.03 3132.05 142.55 o 5 1 3 803.35 852.80 45.12 o 7 1 3 986.89 977.87 58.55 o 9 1 3 913.75 960.98 47.16 o 11 1 3 41.81 74.05 28.76 o 13 1 3 17.57 46.08 28.78 o -12 2 3 163.16 160.18 32.30 o -10 2 3 36.22 93.02 19.54 o -8 2 3 773.16 774.72 39.54 o -6 2 3 573.11 588.08 36.71 o -4 2 3 4094.46 4020.50 212.59 o -2 2 3 2336.64 2408.36 116.91 o 0 2 3 2047.73 2230.07 101.66 o 2 2 3 941.92 948.03 51.80 o 4 2 3 388.70 379.22 22.47 o 6 2 3 451.41 457.62 22.93 o 8 2 3 34.17 37.83 13.91 o 10 2 3 44.77 61.95 34.84 o 12 2 3 95.67 74.24 53.75 o -13 3 3 7.28 18.98 28.03 o -11 3 3 234.75 220.22 50.69 o -9 3 3 612.73 679.12 48.67 o -7 3 3 1553.02 1779.79 127.75 o -5 3 3 292.83 267.64 22.81 o -3 3 3 849.48 1050.45 58.11 o -1 3 3 3556.50 3838.19 210.68 o 1 3 3 91.96 106.45 7.60 o 3 3 3 617.17 642.53 36.72 o 5 3 3 452.09 517.43 26.83 o 7 3 3 266.34 279.79 18.58 o 9 3 3 126.34 144.24 22.48 o 11 3 3 18.80 -10.16 20.63 o -12 4 3 199.28 180.40 54.04 o -10 4 3 42.71 54.67 17.93 o -8 4 3 1107.37 1160.01 68.91 o -6 4 3 157.02 174.25 15.07 o -4 4 3 605.73 586.10 27.42 o -2 4 3 2447.55 2513.24 107.03 o 0 4 3 380.15 414.59 17.42 o 2 4 3 251.34 261.66 12.71 o 4 4 3 495.95 560.24 27.90 o 6 4 3 1085.61 1217.04 57.03 o 8 4 3 15.86 12.10 18.84 o 10 4 3 151.41 185.87 39.71 o 12 4 3 66.79 15.58 32.11 o -11 5 3 18.92 30.46 32.12 o -9 5 3 256.88 228.07 46.17 o -7 5 3 57.37 36.43 13.97 o -5 5 3 63.85 81.58 11.95 o -3 5 3 589.23 590.00 28.63 o -1 5 3 87.91 92.42 7.15 o 1 5 3 119.87 126.51 25.10 o 3 5 3 283.36 286.77 18.44 o 5 5 3 144.36 168.96 15.99 o 7 5 3 34.22 32.12 20.72 o 9 5 3 24.51 -18.89 19.34 o 11 5 3 182.75 232.66 125.16 o -10 6 3 17.21 13.31 27.52 o -8 6 3 174.00 168.84 49.33 o -6 6 3 23.31 -2.05 27.99 o -4 6 3 77.35 92.37 22.32 o -2 6 3 251.12 261.59 16.09 o 0 6 3 8.81 13.06 9.49 o 2 6 3 164.54 141.48 15.85 o 4 6 3 17.83 4.22 13.10 o 6 6 3 38.98 59.11 17.80 o 8 6 3 258.51 292.65 58.72 o -7 7 3 108.10 111.35 35.73 o -5 7 3 4.47 -6.76 26.81 o -3 7 3 121.46 105.85 26.14 o -1 7 3 122.04 165.49 31.71 o 1 7 3 45.20 11.51 18.65 o 3 7 3 69.79 40.49 14.93 o 5 7 3 85.00 117.10 25.93 o 7 7 3 53.89 89.09 28.12 o -4 8 3 41.76 -35.53 35.53 o -2 8 3 0.07 -22.11 45.61 o 0 8 3 8.51 23.50 30.32 o 2 8 3 157.45 210.41 69.26 o 4 8 3 55.96 43.11 52.85 o -14 0 4 4.20 -51.18 51.18 o -12 0 4 174.59 198.73 31.57 o -10 0 4 7.98 16.83 19.61 o -8 0 4 170.31 162.71 15.16 o -6 0 4 28.11 1.39 9.87 o -4 0 4 29.42 29.20 5.70 o -2 0 4 5529.14 4652.11 325.56 o 2 0 4 3210.35 2741.31 218.62 o 4 0 4 5250.53 4967.65 299.69 o 6 0 4 115.06 105.97 16.83 o 8 0 4 283.04 286.62 25.31 o 10 0 4 1712.86 1646.15 169.52 o 12 0 4 206.28 259.50 52.85 o -13 1 4 10.54 81.99 29.97 o -11 1 4 402.61 388.49 39.06 o -9 1 4 549.20 561.33 28.77 o -7 1 4 1335.16 1313.25 70.65 o -5 1 4 2111.13 1939.78 95.23 o -3 1 4 6569.93 6066.56 314.96 o -1 1 4 10545.99 9391.12 732.24 o 1 1 4 3104.57 3221.37 181.06 o 3 1 4 4608.00 4545.99 248.31 o 5 1 4 2059.80 2082.70 127.42 o 7 1 4 65.30 64.53 12.84 o 9 1 4 145.97 157.23 21.00 o 11 1 4 475.39 423.35 60.98 o 13 1 4 61.45 44.50 51.32 o -12 2 4 26.16 31.51 24.64 o -10 2 4 1391.36 1402.25 88.28 o -8 2 4 1416.14 1446.87 70.13 o -6 2 4 500.98 551.65 32.87 o -4 2 4 4842.62 4602.25 242.48 o -2 2 4 7449.34 7419.84 384.11 o 0 2 4 235.87 232.43 12.77 o 2 2 4 3229.00 3544.49 169.49 o 4 2 4 154.84 177.97 13.27 o 6 2 4 924.19 950.54 51.18 o 8 2 4 298.92 301.71 22.02 o 10 2 4 42.21 14.92 19.40 o 12 2 4 12.32 36.66 57.57 o -13 3 4 172.65 179.65 60.50 o -11 3 4 153.41 179.91 29.38 o -9 3 4 72.26 60.89 13.14 o -7 3 4 677.59 636.67 38.69 o -5 3 4 553.11 531.01 32.96 o -3 3 4 870.62 945.38 47.05 o -1 3 4 655.59 700.32 37.55 o 1 3 4 57.42 64.00 5.73 o 3 3 4 760.74 823.88 50.85 o 5 3 4 678.10 736.17 38.45 o 7 3 4 425.76 389.78 25.03 o 9 3 4 445.48 487.96 46.87 o 11 3 4 168.88 201.00 35.77 o -12 4 4 24.20 24.96 49.93 o -10 4 4 248.43 276.86 37.06 o -8 4 4 722.96 688.06 71.13 o -6 4 4 201.44 203.33 19.19 o -4 4 4 283.81 272.21 30.11 o -2 4 4 850.22 909.12 39.37 o 0 4 4 355.02 365.86 15.33 o 2 4 4 60.53 60.43 6.26 o 4 4 4 211.92 237.08 16.13 o 6 4 4 205.43 214.39 16.19 o 8 4 4 328.20 331.74 24.88 o 10 4 4 65.67 44.98 24.02 o 12 4 4 96.85 118.77 53.22 o -11 5 4 130.37 127.66 49.79 o -9 5 4 81.49 126.32 26.73 o -7 5 4 72.10 120.46 27.67 o -5 5 4 201.27 194.65 15.76 o -3 5 4 793.41 781.05 30.29 o -1 5 4 162.89 143.24 20.58 o 1 5 4 96.39 87.32 17.59 o 3 5 4 202.17 213.56 44.02 o 5 5 4 135.35 164.63 26.21 o 7 5 4 322.25 341.47 29.02 o 9 5 4 97.25 72.32 37.41 o 11 5 4 28.77 14.22 31.22 o -10 6 4 0.60 -15.26 27.16 o -8 6 4 72.03 77.38 27.12 o -6 6 4 54.38 46.87 13.64 o -4 6 4 267.44 256.67 33.19 o -2 6 4 823.68 892.18 63.62 o 0 6 4 6.94 -10.09 15.78 o 2 6 4 79.11 146.89 20.72 o 4 6 4 410.07 438.89 68.21 o 6 6 4 50.06 29.68 25.95 o 8 6 4 67.81 42.27 24.57 o -7 7 4 25.11 17.01 37.41 o -5 7 4 69.28 124.78 28.03 o -3 7 4 22.66 23.03 18.04 o -1 7 4 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