#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203262.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_2203262_Fobs loop_ _publ_author_name 'Fresu, Sonia' 'Sch\"urmann, Markus' 'Preut, Hans' 'Eilbracht, Peter' _publ_section_title ; rac-(1R,11R,14S,18R)-Methyl 18-hydroxy-19-oxotricyclo[9.7.1.0^1,14^]nonadecane-11-carboxylate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o403 _journal_page_last o405 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.055 _cell_angle_gamma 90.000 _cell_length_a 10.5029 _cell_length_b 11.0460 _cell_length_c 34.5904 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8305 _[local]_cod_data_source_file bt6404Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ccd2018 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.70 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 14216.25 13659.63 336.98 o 4 0 0 1614.38 1714.25 57.40 o 6 0 0 1032.74 1116.12 72.16 o 8 0 0 364.87 363.05 70.77 o 10 0 0 37.68 30.13 64.20 o 12 0 0 15.03 -4.37 81.66 o 2 1 0 3421.19 3307.77 45.57 o 3 1 0 301.56 286.71 13.11 o 4 1 0 20.69 30.57 12.66 o 5 1 0 68.62 62.02 15.72 o 6 1 0 531.72 507.83 38.46 o 7 1 0 13.49 17.91 18.78 o 8 1 0 121.16 125.35 33.19 o 9 1 0 44.96 2.62 48.48 o 10 1 0 156.61 138.45 42.37 o 11 1 0 20.21 65.94 59.83 o 12 1 0 41.18 4.80 60.70 o 1 2 0 3794.22 3548.93 48.31 o 2 2 0 53.68 61.59 4.37 o 3 2 0 581.17 582.06 17.49 o 4 2 0 5915.23 6111.81 108.65 o 5 2 0 224.11 211.00 18.78 o 6 2 0 3.25 7.86 18.34 o 7 2 0 9.69 12.23 33.63 o 8 2 0 5.77 38.87 26.20 o 9 2 0 3.19 3.93 33.19 o 10 2 0 1.51 7.42 33.63 o 11 2 0 90.18 54.59 116.17 o 12 2 0 7.53 21.40 130.14 o 1 3 0 2517.92 2466.42 36.06 o 2 3 0 3328.91 3313.39 49.75 o 3 3 0 1193.55 1181.57 30.64 o 4 3 0 886.81 865.14 25.81 o 5 3 0 201.37 187.40 15.73 o 6 3 0 317.38 317.18 23.15 o 7 3 0 635.45 658.60 43.27 o 8 3 0 348.87 313.23 39.75 o 9 3 0 197.44 133.22 42.80 o 10 3 0 240.14 176.46 73.38 o 11 3 0 5.81 58.08 61.58 o 12 3 0 15.64 62.45 75.11 o 0 4 0 1566.23 1633.34 39.44 o 1 4 0 551.01 476.58 18.80 o 2 4 0 105.44 132.35 9.61 o 3 4 0 1366.00 1445.05 44.65 o 4 4 0 5256.35 5434.37 100.38 o 5 4 0 527.78 505.20 29.72 o 6 4 0 18.71 9.17 13.97 o 7 4 0 2.76 -11.79 30.13 o 8 4 0 127.00 90.85 38.43 o 9 4 0 1.18 1.31 54.15 o 10 4 0 15.60 20.09 70.31 o 11 4 0 22.95 89.09 67.69 o 1 5 0 146.62 134.10 14.85 o 2 5 0 1298.12 1287.57 28.45 o 3 5 0 1335.05 1314.99 36.32 o 4 5 0 6729.01 6845.05 143.70 o 5 5 0 169.24 171.22 17.04 o 6 5 0 142.90 149.81 22.71 o 7 5 0 1.08 12.23 44.11 o 8 5 0 167.89 217.08 68.14 o 9 5 0 3.78 -8.73 58.96 o 10 5 0 20.47 0.00 78.17 o 11 5 0 8.31 13.10 70.31 o 0 6 0 54.59 38.43 28.39 o 1 6 0 1763.39 1821.48 42.03 o 2 6 0 200.81 205.75 15.29 o 3 6 0 3.45 -0.87 10.48 o 4 6 0 0.22 6.99 26.64 o 5 6 0 55.92 87.35 29.70 o 6 6 0 399.61 357.81 46.31 o 7 6 0 75.62 123.16 48.91 o 8 6 0 11.60 -23.58 41.92 o 9 6 0 6.33 0.44 48.47 o 10 6 0 5.57 -3.93 68.13 o 11 6 0 11.66 5.24 60.27 o 1 7 0 64.01 70.75 24.02 o 2 7 0 171.19 156.81 17.91 o 3 7 0 34.05 56.34 14.85 o 4 7 0 109.98 84.29 33.19 o 5 7 0 501.29 423.39 43.26 o 6 7 0 23.70 41.92 31.88 o 7 7 0 407.94 409.35 80.82 o 8 7 0 2.17 44.98 94.33 o 9 7 0 21.57 -34.06 66.82 o 10 7 0 2.87 -42.36 62.89 o 0 8 0 1513.92 1635.26 80.93 o 1 8 0 736.85 763.57 41.52 o 2 8 0 502.95 489.38 34.96 o 3 8 0 7.58 17.03 34.50 o 4 8 0 588.91 542.72 53.75 o 5 8 0 366.21 377.01 50.68 o 6 8 0 72.07 74.24 44.98 o 7 8 0 18.18 54.59 56.34 o 8 8 0 26.96 -22.27 73.37 o 9 8 0 19.56 106.12 87.34 o 10 8 0 0.06 10.92 136.69 o 1 9 0 47.24 62.45 31.01 o 2 9 0 7.71 25.33 25.77 o 3 9 0 117.78 92.59 42.80 o 4 9 0 2.87 -16.16 40.61 o 5 9 0 11.29 34.50 44.54 o 6 9 0 4.25 -27.95 53.28 o 7 9 0 15.76 26.20 45.42 o 8 9 0 0.01 -2.18 64.63 o 9 9 0 0.85 -12.66 87.78 o 0 10 0 387.48 490.16 68.15 o 1 10 0 212.38 227.57 40.18 o 2 10 0 252.39 252.91 57.22 o 3 10 0 21.90 24.46 49.35 o 4 10 0 71.02 38.87 45.86 o 5 10 0 1.99 -30.57 57.64 o 6 10 0 4.81 -17.47 58.96 o 7 10 0 29.14 51.10 54.59 o 8 10 0 8.62 -3.49 63.32 o 1 11 0 1.07 6.11 46.73 o 2 11 0 392.72 405.40 67.27 o 3 11 0 36.48 33.63 50.22 o 4 11 0 17.49 4.37 46.29 o 5 11 0 4.86 -8.30 48.47 o 6 11 0 3.40 32.75 78.61 o 7 11 0 12.10 -42.80 79.92 o 0 12 0 26.45 198.27 155.91 o 1 12 0 25.80 28.39 58.08 o 2 12 0 51.40 57.21 62.89 o 3 12 0 49.78 74.24 69.44 o 4 12 0 40.18 73.37 71.62 o 5 12 0 0.06 -5.24 55.46 o 1 13 0 15.09 -21.84 102.19 o 2 13 0 32.59 202.20 116.60 o -11 0 1 16.71 -27.95 68.56 o -7 0 1 1494.82 1575.50 102.38 o -5 0 1 1458.59 1437.30 69.17 o -3 0 1 5849.12 6092.51 171.36 o 3 0 1 3765.77 3464.76 82.96 o 5 0 1 1.33 -16.16 27.95 o 7 0 1 67.99 84.73 36.69 o 9 0 1 28.71 2.62 47.17 o 11 0 1 63.73 82.10 103.07 o -12 1 1 11.83 -2.62 59.83 o -11 1 1 33.13 27.08 57.65 o -10 1 1 0.20 2.62 51.09 o -9 1 1 218.44 250.72 45.43 o -8 1 1 0.07 -3.49 39.30 o -7 1 1 191.26 191.32 37.13 o -6 1 1 10.90 1.75 31.01 o -5 1 1 12.76 9.61 13.10 o -4 1 1 1152.37 1209.95 33.27 o -3 1 1 9378.82 9211.63 175.50 o -2 1 1 1315.25 1165.31 21.07 o 2 1 1 124.28 125.83 6.99 o 3 1 1 6046.05 5791.29 90.95 o 4 1 1 302.56 338.22 17.92 o 5 1 1 2160.52 2172.10 49.09 o 6 1 1 716.44 767.19 36.28 o 7 1 1 168.93 164.23 25.77 o 8 1 1 435.70 441.72 38.01 o 9 1 1 44.99 36.25 48.91 o 10 1 1 22.00 26.20 37.56 o 11 1 1 3.99 30.57 50.66 o 12 1 1 10.75 55.46 70.31 o -12 2 1 13.50 21.84 71.62 o -11 2 1 88.58 89.09 88.22 o -10 2 1 63.96 39.74 69.44 o -9 2 1 23.14 62.45 36.25 o -8 2 1 54.08 47.60 33.19 o -7 2 1 837.61 787.30 43.71 o -6 2 1 19.13 18.78 16.16 o -5 2 1 3.91 2.62 13.54 o -4 2 1 215.25 218.44 15.29 o -3 2 1 38.89 36.69 7.42 o -2 2 1 11534.09 10920.46 147.37 o -1 2 1 5955.22 5969.48 77.76 o 0 2 1 24762.83 23363.97 282.12 o 1 2 1 1231.89 1144.82 18.87 o 2 2 1 1069.66 1151.38 21.03 o 3 2 1 6129.76 6072.34 89.93 o 4 2 1 74.00 65.95 10.48 o 5 2 1 16.09 13.10 10.92 o 6 2 1 551.50 499.96 29.72 o 7 2 1 316.46 315.42 42.38 o 8 2 1 122.15 154.61 34.50 o 9 2 1 58.65 57.65 34.50 o 10 2 1 84.64 56.78 35.81 o 11 2 1 8.05 29.26 47.60 o 12 2 1 3.61 22.71 88.65 o -12 3 1 10.74 43.67 72.49 o -11 3 1 1.08 8.30 79.04 o -10 3 1 22.48 -46.73 61.58 o -9 3 1 26.10 -15.72 35.81 o -8 3 1 108.14 99.14 31.01 o -7 3 1 1113.74 1159.63 61.22 o -6 3 1 1258.72 1222.16 45.49 o -5 3 1 131.13 123.61 14.85 o -4 3 1 1817.26 2011.29 46.00 o -3 3 1 1076.05 1037.73 22.32 o -2 3 1 213.82 228.08 12.23 o -1 3 1 3846.79 3863.81 49.00 o 0 3 1 660.79 659.41 16.63 o 1 3 1 2540.94 2428.16 33.43 o 2 3 1 747.79 724.93 17.50 o 3 3 1 1477.96 1531.77 36.79 o 4 3 1 226.62 229.80 13.98 o 5 3 1 137.43 127.98 16.16 o 6 3 1 397.18 405.03 24.90 o 7 3 1 18.45 1.31 26.64 o 8 3 1 2.73 -8.30 30.57 o 9 3 1 3.17 6.99 41.05 o 10 3 1 8.07 14.85 56.34 o 11 3 1 4.77 -30.13 54.59 o 12 3 1 2.00 8.30 79.04 o -11 4 1 85.62 76.86 120.97 o -10 4 1 96.98 119.23 63.76 o -9 4 1 39.34 78.17 64.20 o -8 4 1 334.00 332.44 44.12 o -7 4 1 452.49 419.01 38.45 o -6 4 1 50.76 34.94 10.92 o -5 4 1 1400.39 1452.66 33.25 o -4 4 1 115.26 117.93 13.54 o -3 4 1 3587.64 3666.19 66.36 o -2 4 1 1582.58 1580.17 29.79 o -1 4 1 128.03 124.06 12.67 o 0 4 1 73.47 62.02 10.05 o 1 4 1 2391.84 2282.62 40.82 o 2 4 1 55.58 49.79 10.48 o 3 4 1 1765.24 1850.81 39.43 o 4 4 1 12.68 5.68 15.28 o 5 4 1 1660.48 1778.80 52.52 o 6 4 1 88.70 76.43 15.29 o 7 4 1 412.60 392.77 42.82 o 8 4 1 8.63 -9.61 34.06 o 9 4 1 27.23 -14.41 82.98 o 10 4 1 54.73 65.51 51.97 o 11 4 1 18.72 2.62 61.58 o -11 5 1 58.28 119.23 97.83 o -10 5 1 96.35 86.91 59.40 o -9 5 1 4.68 -8.30 87.34 o -8 5 1 49.32 -16.16 49.79 o -7 5 1 611.13 563.27 57.68 o -6 5 1 60.64 72.06 17.91 o -5 5 1 74.68 46.29 31.01 o -4 5 1 202.33 194.82 30.14 o -3 5 1 97.90 87.35 8.74 o -2 5 1 335.82 321.59 14.42 o -1 5 1 650.25 619.52 23.61 o 0 5 1 201.85 222.36 17.47 o 1 5 1 23.84 22.71 11.35 o 2 5 1 146.27 143.71 11.79 o 3 5 1 190.02 246.37 19.22 o 4 5 1 568.71 638.53 38.46 o 5 5 1 801.75 807.84 32.79 o 6 5 1 43.91 52.41 21.84 o 7 5 1 34.84 45.42 29.26 o 8 5 1 1.44 -10.04 46.73 o 9 5 1 119.28 144.13 99.14 o 10 5 1 2.99 17.90 61.14 o 11 5 1 8.91 25.77 72.49 o -11 6 1 11.26 43.67 72.93 o -10 6 1 46.61 110.49 62.45 o -9 6 1 1.26 106.12 97.82 o -8 6 1 145.79 131.90 89.97 o -7 6 1 120.71 111.37 55.03 o -6 6 1 0.45 23.15 38.87 o -5 6 1 176.31 138.90 32.76 o -4 6 1 0.31 14.85 24.02 o -3 6 1 130.41 131.03 13.54 o -2 6 1 557.43 557.24 20.98 o -1 6 1 1.76 -0.44 14.85 o 0 6 1 860.20 802.40 34.11 o 1 6 1 23.92 34.50 13.97 o 2 6 1 470.87 418.21 19.23 o 3 6 1 50.95 65.95 12.23 o 4 6 1 97.20 99.58 31.45 o 5 6 1 31.26 9.17 26.20 o 6 6 1 15.25 17.47 35.37 o 7 6 1 102.91 46.73 41.05 o 8 6 1 6.36 -18.34 47.16 o 9 6 1 53.03 66.38 62.89 o 10 6 1 58.95 16.60 63.32 o 11 6 1 0.60 -15.72 90.40 o -10 7 1 39.57 -41.05 69.00 o -9 7 1 22.20 29.70 65.51 o -8 7 1 41.60 53.28 51.97 o -7 7 1 1.90 49.78 56.77 o -6 7 1 188.95 148.51 39.31 o -5 7 1 533.11 465.35 42.38 o -4 7 1 2.66 3.49 34.06 o -3 7 1 640.54 625.40 17.92 o -2 7 1 14.47 8.73 15.72 o -1 7 1 116.97 115.31 26.21 o 0 7 1 198.24 202.68 29.27 o 1 7 1 218.22 168.61 24.90 o 2 7 1 568.29 526.60 27.53 o 3 7 1 1118.83 1065.67 32.36 o 4 7 1 164.26 226.69 38.00 o 5 7 1 205.84 224.08 44.12 o 6 7 1 65.16 58.96 38.87 o 7 7 1 48.34 47.17 51.10 o 8 7 1 19.38 -29.70 62.45 o 9 7 1 18.97 20.09 57.65 o 10 7 1 5.76 124.46 90.40 o -10 8 1 0.81 50.22 95.20 o -9 8 1 1.02 3.06 68.56 o -8 8 1 7.87 10.04 54.15 o -7 8 1 0.62 17.47 68.13 o -6 8 1 71.60 44.11 42.80 o -5 8 1 358.78 266.48 42.81 o -4 8 1 78.07 49.35 38.00 o -3 8 1 14.89 6.11 38.87 o -2 8 1 546.69 518.25 37.14 o -1 8 1 483.76 398.49 34.96 o 0 8 1 643.54 655.98 44.14 o 1 8 1 367.11 357.81 33.64 o 2 8 1 576.57 516.08 46.76 o 3 8 1 225.37 191.32 44.12 o 4 8 1 404.76 436.89 56.80 o 5 8 1 179.21 128.41 42.37 o 6 8 1 31.58 14.41 40.61 o 7 8 1 0.38 8.73 50.22 o 8 8 1 4.20 -16.59 60.70 o 9 8 1 23.83 93.89 62.89 o -9 9 1 7.60 25.77 62.45 o -8 9 1 2.59 -0.44 61.58 o -7 9 1 25.91 -72.49 72.49 o -6 9 1 113.39 140.20 50.66 o -5 9 1 0.01 -3.49 51.09 o -4 9 1 186.05 137.59 50.67 o -3 9 1 43.30 22.71 47.60 o -2 9 1 0.19 0.87 31.88 o -1 9 1 307.26 304.48 38.01 o 0 9 1 1.04 13.97 26.64 o 1 9 1 55.84 52.84 29.26 o 2 9 1 84.10 95.65 48.91 o 3 9 1 114.63 147.19 46.30 o 4 9 1 0.25 -31.01 45.85 o 5 9 1 163.09 202.22 49.35 o 6 9 1 443.24 425.95 60.29 o 7 9 1 22.82 40.18 55.03 o 8 9 1 0.10 -2.18 78.61 o 9 9 1 42.72 -51.10 58.96 o -8 10 1 3.88 -13.54 88.65 o -7 10 1 107.71 110.50 56.34 o -6 10 1 2.20 46.73 42.36 o -5 10 1 196.50 192.62 49.36 o -4 10 1 0.02 -34.94 55.46 o -3 10 1 376.51 346.42 65.09 o -2 10 1 161.18 162.48 45.86 o -1 10 1 153.27 88.66 36.25 o 0 10 1 168.52 208.34 40.18 o 1 10 1 112.41 105.69 44.55 o 2 10 1 31.46 -3.49 49.35 o 3 10 1 4.02 -7.86 50.22 o 4 10 1 5.32 -30.57 48.04 o 5 10 1 16.03 35.81 46.73 o 6 10 1 19.01 6.11 49.35 o 7 10 1 8.08 -44.54 57.21 o 8 10 1 3.05 -8.30 66.82 o -7 11 1 12.10 6.99 55.03 o -6 11 1 2.31 18.34 63.32 o -5 11 1 5.88 52.40 52.84 o -4 11 1 39.40 -10.48 51.53 o -3 11 1 0.03 -6.11 47.16 o -2 11 1 147.56 145.00 56.34 o -1 11 1 75.17 48.91 46.29 o 0 11 1 3.22 -49.35 49.35 o 1 11 1 82.32 96.95 48.91 o 2 11 1 199.97 137.15 62.46 o 3 11 1 92.88 107.87 48.91 o 4 11 1 292.11 310.13 71.64 o 5 11 1 9.26 -17.47 53.71 o 6 11 1 7.69 20.09 63.76 o 7 11 1 0.37 -2.18 62.45 o -5 12 1 0.05 8.30 74.68 o -4 12 1 95.18 143.25 65.07 o -3 12 1 0.00 -54.15 66.82 o -2 12 1 23.07 55.46 66.38 o -1 12 1 9.88 77.73 98.26 o 0 12 1 12.05 99.13 88.21 o 1 12 1 53.07 56.34 64.20 o 2 12 1 146.87 169.02 62.02 o 3 12 1 0.09 -5.68 48.91 o 4 12 1 87.18 68.57 53.28 o 5 12 1 20.87 72.06 79.92 o -2 13 1 15.27 41.92 90.84 o -1 13 1 4.12 19.21 125.33 o 0 13 1 0.90 121.40 97.38 o 1 13 1 0.02 -66.38 110.92 o 2 13 1 2.49 104.81 118.35 o -12 0 2 2.10 -44.54 55.90 o -10 0 2 97.37 151.55 82.11 o -6 0 2 0.76 3.49 32.75 o -4 0 2 8118.19 8006.33 268.77 o -2 0 2 7806.22 8133.19 307.44 o 2 0 2 7436.97 6856.22 130.29 o 4 0 2 123.44 112.70 18.78 o 6 0 2 57.54 96.96 32.76 o 8 0 2 4.48 11.79 40.61 o 10 0 2 987.59 940.61 81.74 o 12 0 2 14.72 110.92 85.16 o -12 1 2 34.33 47.17 69.00 o -11 1 2 32.79 90.84 91.71 o -10 1 2 0.00 -34.94 48.91 o -8 1 2 0.99 31.88 43.23 o -7 1 2 69.53 111.37 42.80 o -6 1 2 0.29 -8.73 26.64 o -5 1 2 0.00 -2.62 16.16 o -4 1 2 217.63 206.22 18.35 o -3 1 2 3112.31 3087.04 64.74 o -2 1 2 5293.50 4868.38 86.41 o 1 1 2 77.99 77.33 4.37 o 2 1 2 10165.29 9710.09 130.29 o 3 1 2 155.02 171.26 11.36 o 4 1 2 2859.77 2774.99 50.51 o 5 1 2 260.86 260.82 19.66 o 6 1 2 69.47 121.42 20.96 o 7 1 2 16.48 16.16 23.58 o 8 1 2 2173.79 2185.13 80.10 o 9 1 2 56.52 73.81 31.88 o 10 1 2 7.49 -5.68 34.06 o 11 1 2 0.25 33.19 48.04 o 12 1 2 2.70 -8.73 85.16 o -12 2 2 1.64 12.23 73.37 o -10 2 2 3.77 -25.33 65.94 o -9 2 2 33.50 27.95 28.82 o -8 2 2 47.76 49.79 32.75 o -7 2 2 224.95 230.64 43.25 o -6 2 2 537.26 476.80 33.21 o -5 2 2 963.63 928.13 38.05 o -4 2 2 7992.28 8326.86 168.51 o -3 2 2 751.75 784.86 22.31 o -2 2 2 4721.84 4722.32 65.12 o -1 2 2 37133.58 38182.96 467.34 o 0 2 2 1039.24 1011.06 17.55 o 1 2 2 39.17 21.84 5.24 o 2 2 2 5122.48 5060.89 66.05 o 3 2 2 3487.10 3522.76 56.79 o 4 2 2 1476.04 1609.35 34.60 o 5 2 2 274.15 260.39 17.48 o 6 2 2 391.92 379.26 21.85 o 7 2 2 13.31 16.59 20.53 o 8 2 2 26.87 28.39 34.94 o 9 2 2 36.06 -10.48 32.75 o 10 2 2 151.96 163.79 49.35 o 11 2 2 0.26 29.70 64.63 o 12 2 2 19.24 30.57 74.68 o -11 3 2 16.06 11.35 74.68 o -9 3 2 2.29 -23.58 34.50 o -8 3 2 375.41 366.97 42.38 o -7 3 2 339.14 298.39 38.45 o -6 3 2 1049.52 972.57 34.98 o -5 3 2 722.70 753.26 27.11 o -4 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