#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214651.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_2214651_Fobs loop_ _publ_author_name 'Malak, Muhammad H.' 'Desai, Janish' 'Lalancette, Roger A.' 'Thompson, Hugh W.' _publ_section_title ; (2SR,8aSR)-1,2,3,4,6,7,8,8a-Octahydro-6-oxonaphthalene-2-acetic acid: hydrogen bonding in an unsaturated bicyclic keto acid ; _journal_coeditor_code FL2147 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3606 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.323 _cell_angle_gamma 90.000 _cell_length_a 7.5832 _cell_length_b 16.9532 _cell_length_c 8.3785 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8310 _[local]_cod_data_source_file fl2147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080106MM in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.81 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1879.35 1582.65 47.93 o 2 0 0 281.49 255.17 8.32 o 3 0 0 78.93 74.82 1.83 o 4 0 0 53.79 99.86 1.86 o 5 0 0 577.19 533.03 9.25 o 6 0 0 7.92 9.37 0.64 o 7 0 0 179.69 183.42 1.67 o 8 0 0 214.96 214.86 2.14 o 1 1 0 12.25 12.48 0.38 o 2 1 0 752.96 754.80 26.07 o 3 1 0 1.32 1.18 0.24 o 4 1 0 455.67 467.68 5.31 o 5 1 0 106.88 107.35 1.56 o 6 1 0 279.53 268.84 4.28 o 7 1 0 17.33 20.21 0.33 o 8 1 0 199.75 188.38 1.72 o 9 1 0 0.00 0.27 0.14 o 1 2 0 85.57 77.75 1.59 o 2 2 0 1.64 1.51 0.25 o 3 2 0 35.21 39.95 1.68 o 4 2 0 312.57 322.50 3.79 o 5 2 0 70.23 61.17 1.21 o 6 2 0 36.33 36.23 1.04 o 7 2 0 4.13 3.93 0.17 o 8 2 0 11.61 13.18 0.32 o 9 2 0 5.23 8.14 0.41 o 1 3 0 1125.71 1192.91 21.81 o 2 3 0 1798.41 1919.04 35.06 o 3 3 0 493.30 504.64 8.84 o 4 3 0 50.91 50.65 2.48 o 5 3 0 575.74 584.49 8.35 o 6 3 0 312.49 285.43 4.52 o 7 3 0 14.80 12.93 0.32 o 8 3 0 12.58 13.47 0.25 o 0 4 0 37175.75 34173.55 814.60 o 1 4 0 2121.59 2303.71 42.10 o 2 4 0 41.53 56.30 1.39 o 3 4 0 6.77 6.08 0.30 o 4 4 0 51.41 33.54 0.90 o 5 4 0 20.04 25.38 0.73 o 6 4 0 76.03 71.17 1.09 o 7 4 0 178.98 173.52 1.80 o 8 4 0 172.90 190.24 1.90 o 1 5 0 3735.21 3946.54 72.25 o 2 5 0 26.27 27.92 0.70 o 3 5 0 168.12 169.77 2.40 o 4 5 0 215.26 221.55 3.15 o 5 5 0 76.04 82.67 2.34 o 6 5 0 3.50 3.86 0.34 o 7 5 0 1.94 1.65 0.16 o 8 5 0 42.87 34.10 0.63 o 0 6 0 1.22 1.40 0.55 o 1 6 0 726.18 743.06 16.32 o 2 6 0 159.91 188.69 3.15 o 3 6 0 169.90 181.91 2.58 o 4 6 0 720.69 713.76 10.71 o 5 6 0 6.98 8.45 0.65 o 6 6 0 0.00 0.52 0.16 o 7 6 0 7.03 8.41 0.40 o 8 6 0 86.36 102.54 1.38 o 1 7 0 124.38 124.22 2.43 o 2 7 0 605.53 618.76 10.35 o 3 7 0 124.71 126.11 1.94 o 4 7 0 1.07 1.90 0.27 o 5 7 0 124.67 136.34 2.03 o 6 7 0 10.05 9.76 0.36 o 7 7 0 243.54 242.37 3.51 o 8 7 0 62.70 63.86 0.74 o 0 8 0 4.35 13.26 0.59 o 1 8 0 1436.96 1609.99 21.67 o 2 8 0 359.40 396.53 5.63 o 3 8 0 100.90 104.69 1.87 o 4 8 0 623.88 617.91 6.75 o 5 8 0 74.17 66.41 3.63 o 6 8 0 331.05 317.59 5.94 o 7 8 0 87.27 86.67 1.78 o 8 8 0 140.34 152.25 1.76 o 1 9 0 519.70 558.01 7.85 o 2 9 0 395.91 420.77 7.46 o 3 9 0 0.04 0.91 0.20 o 4 9 0 572.98 555.30 6.84 o 5 9 0 3.39 4.06 0.33 o 6 9 0 1.23 0.77 0.43 o 7 9 0 30.94 35.04 0.96 o 8 9 0 113.57 135.20 1.57 o 0 10 0 0.18 3.06 0.41 o 1 10 0 550.94 550.15 6.65 o 2 10 0 168.67 189.16 2.62 o 3 10 0 1.26 1.59 0.20 o 4 10 0 17.04 15.41 0.50 o 5 10 0 264.71 259.08 2.81 o 6 10 0 146.80 140.11 1.95 o 7 10 0 9.78 11.16 0.52 o 1 11 0 177.18 184.91 2.96 o 2 11 0 151.80 166.02 3.32 o 3 11 0 157.03 164.71 2.35 o 4 11 0 0.90 1.46 0.38 o 5 11 0 6.12 4.59 0.33 o 6 11 0 1.31 1.87 0.32 o 7 11 0 47.82 43.27 0.82 o 1 12 0 0.01 0.98 0.28 o 2 12 0 321.32 319.61 5.27 o 3 12 0 504.10 489.91 5.61 o 4 12 0 684.86 678.21 6.22 o 5 12 0 0.36 0.65 0.22 o 6 12 0 24.66 22.12 0.50 o 7 12 0 27.40 25.63 0.71 o 1 13 0 4.11 6.91 0.54 o 2 13 0 384.91 365.03 4.67 o 3 13 0 92.08 93.54 1.23 o 4 13 0 1266.01 1263.11 11.20 o 5 13 0 3.23 4.29 0.30 o 6 13 0 31.87 35.05 0.70 o 1 14 0 70.48 60.17 1.30 o 2 14 0 0.11 0.36 0.13 o 3 14 0 38.63 37.07 0.68 o 4 14 0 83.32 93.92 1.27 o 5 14 0 17.33 17.45 0.43 o 6 14 0 30.93 25.10 0.69 o 1 15 0 1.63 1.90 0.29 o 2 15 0 261.42 248.46 2.92 o 3 15 0 296.59 294.23 3.34 o 4 15 0 67.85 65.29 1.03 o 5 15 0 10.63 11.16 0.38 o 0 16 0 398.69 358.92 7.05 o 1 16 0 185.02 162.01 5.97 o 2 16 0 91.66 85.50 1.22 o 3 16 0 604.69 605.17 6.36 o 4 16 0 246.96 242.68 2.61 o 5 16 0 26.21 27.28 1.01 o 1 17 0 91.68 90.20 1.23 o 2 17 0 16.18 15.67 0.42 o 3 17 0 39.66 44.13 0.73 o 4 17 0 196.95 195.86 2.51 o 0 18 0 473.81 472.06 8.87 o 1 18 0 13.76 14.15 0.35 o 2 18 0 50.49 52.14 0.79 o 3 18 0 40.23 42.28 1.09 o 2 19 0 217.13 187.31 3.79 o -9 1 1 143.97 161.22 2.93 o -8 1 1 181.06 170.20 1.57 o -7 1 1 118.32 113.81 0.84 o -6 1 1 3.73 5.73 0.74 o -5 1 1 0.45 0.52 0.20 o -4 1 1 259.88 270.81 3.91 o -3 1 1 51.43 48.11 1.40 o -2 1 1 656.49 655.37 15.33 o -1 1 1 206.23 198.10 4.78 o 0 1 1 41.37 35.12 2.00 o 2 1 1 1838.99 1939.79 41.35 o 3 1 1 549.46 515.82 6.07 o 4 1 1 0.42 1.16 0.44 o 5 1 1 4.90 5.74 0.52 o 6 1 1 49.39 41.64 1.43 o 7 1 1 556.01 532.94 3.17 o 8 1 1 9.18 9.21 0.21 o -9 2 1 18.43 17.17 0.80 o -8 2 1 371.12 398.88 3.27 o -7 2 1 975.26 896.85 5.93 o -6 2 1 205.86 190.55 5.43 o -5 2 1 2.16 2.90 0.34 o -4 2 1 1669.98 1801.07 43.10 o -3 2 1 4157.43 4575.27 72.67 o -2 2 1 1127.48 1063.34 39.11 o -1 2 1 0.67 -0.30 0.30 o 0 2 1 62.38 57.92 1.22 o 1 2 1 21061.14 21042.97 488.79 o 2 2 1 264.62 262.59 5.92 o 3 2 1 464.02 467.90 7.04 o 4 2 1 4.99 6.75 0.34 o 5 2 1 1857.04 1844.89 24.95 o 6 2 1 172.91 176.03 3.07 o 7 2 1 70.32 63.65 0.55 o 8 2 1 51.61 50.48 0.64 o -9 3 1 76.97 84.95 1.70 o -8 3 1 0.50 0.89 0.17 o -7 3 1 105.08 105.43 1.16 o -6 3 1 202.36 197.71 5.62 o -5 3 1 3.18 5.65 0.34 o -4 3 1 14.74 24.40 0.89 o -3 3 1 4396.51 4681.40 56.85 o -2 3 1 5.41 5.10 1.14 o -1 3 1 1100.56 1075.90 24.89 o 0 3 1 674.78 700.51 12.97 o 1 3 1 3805.93 3891.93 71.11 o 2 3 1 418.96 434.93 5.84 o 3 3 1 338.26 348.47 5.34 o 4 3 1 719.09 721.92 9.16 o 5 3 1 188.54 186.33 2.83 o 6 3 1 33.96 32.03 0.49 o 7 3 1 332.50 329.46 3.12 o 8 3 1 0.68 0.98 0.15 o -8 4 1 27.96 28.54 0.45 o -7 4 1 4.68 7.18 0.46 o -6 4 1 28.86 26.51 0.90 o -5 4 1 30.85 32.56 0.98 o -4 4 1 1254.64 1348.44 19.56 o -3 4 1 74.82 88.08 1.36 o -2 4 1 99.25 104.91 2.29 o -1 4 1 125.88 135.23 2.76 o 0 4 1 1909.91 1958.47 28.09 o 1 4 1 36.90 44.55 1.05 o 2 4 1 26.16 19.90 0.54 o 3 4 1 167.62 164.07 2.76 o 4 4 1 152.27 159.37 2.81 o 5 4 1 822.44 814.66 12.25 o 6 4 1 32.07 36.43 0.46 o 7 4 1 28.22 25.55 0.48 o 8 4 1 92.00 96.06 1.38 o -8 5 1 56.19 56.73 1.15 o -7 5 1 16.40 16.66 0.47 o -6 5 1 30.83 27.73 0.67 o -5 5 1 180.10 162.93 3.75 o -4 5 1 84.39 102.08 1.63 o -3 5 1 895.29 957.24 11.63 o -2 5 1 354.96 357.70 5.57 o -1 5 1 235.22 218.26 4.29 o 0 5 1 1086.30 1219.02 17.56 o 1 5 1 2246.76 2437.69 44.34 o 2 5 1 1203.75 1300.01 15.91 o 3 5 1 710.99 737.76 10.91 o 4 5 1 448.80 456.58 7.08 o 5 5 1 18.46 19.94 0.68 o 6 5 1 193.98 184.40 2.06 o 7 5 1 190.49 186.84 1.90 o 8 5 1 123.75 135.58 1.40 o -8 6 1 234.93 254.88 3.80 o -7 6 1 48.06 48.32 0.84 o -6 6 1 8.07 8.94 0.85 o -5 6 1 2.92 2.71 0.38 o -4 6 1 542.52 611.02 7.69 o -3 6 1 1215.62 1291.21 18.20 o -2 6 1 97.92 102.91 2.29 o -1 6 1 2857.85 3123.43 50.99 o 0 6 1 174.69 218.44 2.91 o 1 6 1 1051.32 1156.06 29.33 o 2 6 1 1345.07 1533.82 19.68 o 3 6 1 230.73 228.43 3.75 o 4 6 1 213.60 196.93 3.41 o 5 6 1 1831.50 1765.63 20.14 o 6 6 1 220.18 215.08 2.47 o 7 6 1 132.02 134.29 1.76 o 8 6 1 32.87 34.35 0.62 o -8 7 1 10.42 10.30 0.58 o -7 7 1 20.89 23.46 0.52 o -6 7 1 26.05 27.41 0.56 o -5 7 1 61.83 64.80 1.16 o -4 7 1 71.93 68.10 1.66 o -3 7 1 661.74 722.29 9.72 o -2 7 1 191.47 203.55 3.02 o -1 7 1 9.26 12.10 0.37 o 0 7 1 13.89 16.02 0.39 o 1 7 1 644.17 794.54 10.91 o 2 7 1 686.18 747.77 15.43 o 3 7 1 0.74 1.19 0.23 o 4 7 1 730.62 728.49 13.83 o 5 7 1 795.19 784.57 8.53 o 6 7 1 0.38 0.51 0.24 o 7 7 1 34.10 34.85 0.70 o 8 7 1 0.69 1.36 0.14 o -8 8 1 0.52 -0.05 0.14 o -7 8 1 21.14 17.91 0.59 o -6 8 1 14.54 17.33 0.41 o -5 8 1 45.12 42.18 0.89 o -4 8 1 49.60 54.02 1.18 o -3 8 1 336.69 355.76 6.11 o -2 8 1 866.72 843.15 13.71 o -1 8 1 2.51 1.14 0.25 o 0 8 1 616.75 665.66 7.03 o 1 8 1 42.44 50.02 0.82 o 2 8 1 370.40 383.13 5.38 o 3 8 1 6.23 8.82 0.49 o 4 8 1 87.35 92.71 1.22 o 5 8 1 465.54 469.49 6.24 o 6 8 1 172.48 173.50 2.95 o 7 8 1 2.55 2.76 0.28 o 8 8 1 139.98 146.63 3.13 o -8 9 1 10.84 12.36 0.32 o -7 9 1 144.31 143.46 2.31 o -6 9 1 0.02 0.66 0.45 o -5 9 1 186.44 174.73 2.45 o -4 9 1 69.72 58.83 1.09 o -3 9 1 32.37 31.23 1.43 o -2 9 1 28.03 26.84 0.92 o -1 9 1 44.40 34.38 0.65 o 0 9 1 406.49 440.25 5.35 o 1 9 1 1274.74 1364.86 24.28 o 2 9 1 8.45 9.80 0.46 o 3 9 1 83.16 84.66 1.77 o 4 9 1 70.80 76.38 1.12 o 5 9 1 13.95 15.12 0.53 o 6 9 1 91.42 91.35 1.82 o 7 9 1 56.36 61.37 0.98 o -7 10 1 3.47 4.34 0.29 o -6 10 1 13.44 15.37 0.67 o -5 10 1 2.55 3.51 0.28 o -4 10 1 467.45 475.25 6.24 o -3 10 1 51.21 45.37 0.98 o -2 10 1 34.94 35.10 1.40 o -1 10 1 1820.55 1895.91 25.57 o 0 10 1 38.15 46.80 0.91 o 1 10 1 27.50 32.75 1.09 o 2 10 1 743.36 812.07 13.71 o 3 10 1 10.89 9.59 0.56 o 4 10 1 78.81 81.48 1.15 o 5 10 1 1100.73 1057.74 10.19 o 6 10 1 80.80 83.30 1.68 o 7 10 1 189.94 192.97 2.33 o -7 11 1 222.34 253.68 3.24 o -6 11 1 30.00 27.99 0.66 o -5 11 1 23.99 22.87 0.56 o -4 11 1 40.56 39.64 1.06 o -3 11 1 872.66 849.98 11.69 o -2 11 1 1180.18 1173.92 26.10 o -1 11 1 13.09 8.24 0.88 o 0 11 1 55.87 53.19 2.11 o 1 11 1 80.18 116.89 3.70 o 2 11 1 1.74 3.59 0.33 o 3 11 1 1003.20 994.19 9.84 o 4 11 1 68.15 72.32 1.35 o 5 11 1 325.55 326.14 4.21 o 6 11 1 70.28 74.79 1.54 o 7 11 1 0.89 1.22 0.16 o -7 12 1 0.08 0.34 0.16 o -6 12 1 2.83 1.88 0.23 o -5 12 1 236.12 226.25 2.82 o -4 12 1 47.88 42.54 0.81 o -3 12 1 285.09 287.57 3.27 o -2 12 1 148.78 130.05 4.10 o -1 12 1 9.16 9.13 0.82 o 0 12 1 31.49 37.12 1.75 o 1 12 1 51.48 42.61 1.92 o 2 12 1 79.85 82.07 1.59 o 3 12 1 77.50 83.44 1.09 o 4 12 1 343.96 348.11 3.21 o 5 12 1 14.76 16.78 0.50 o 6 12 1 131.26 127.78 1.78 o 7 12 1 0.01 0.03 0.12 o -7 13 1 40.97 41.35 0.88 o -6 13 1 86.39 94.40 1.35 o -5 13 1 36.27 32.21 0.70 o -4 13 1 95.36 87.07 1.28 o -3 13 1 29.24 26.51 1.04 o -2 13 1 27.27 26.25 0.58 o -1 13 1 1.00 1.43 0.49 o 0 13 1 31.49 35.70 1.78 o 1 13 1 113.89 126.35 2.75 o 2 13 1 8.27 7.62 0.33 o 3 13 1 168.25 169.36 1.84 o 4 13 1 97.73 102.24 1.29 o 5 13 1 0.09 0.61 0.18 o 6 13 1 3.05 2.28 0.21 o -6 14 1 4.67 4.59 0.38 o -5 14 1 18.34 20.07 0.52 o -4 14 1 460.54 456.56 5.98 o -3 14 1 6.24 6.66 0.54 o -2 14 1 635.14 609.88 6.84 o -1 14 1 117.59 112.35 2.85 o 0 14 1 299.85 276.74 5.73 o 1 14 1 199.08 184.61 2.89 o 2 14 1 10.13 10.21 0.34 o 3 14 1 0.51 0.21 0.15 o 4 14 1 12.08 13.24 0.43 o 5 14 1 464.58 472.54 4.57 o 6 14 1 3.49 3.24 0.40 o -6 15 1 0.90 0.44 0.25 o -5 15 1 0.34 0.46 0.16 o -4 15 1 74.36 71.52 1.19 o -3 15 1 615.98 610.08 7.20 o -2 15 1 540.28 542.54 6.12 o -1 15 1 2.86 2.91 0.49 o 0 15 1 141.19 134.90 3.24 o 1 15 1 16.49 13.79 0.85 o 2 15 1 23.03 26.04 0.55 o 3 15 1 281.98 273.32 3.15 o 4 15 1 1.06 1.08 0.19 o 5 15 1 46.01 43.71 0.68 o -5 16 1 107.48 96.39 1.68 o -4 16 1 0.07 0.29 0.15 o -3 16 1 0.07 0.72 0.17 o -2 16 1 56.16 51.93 0.96 o -1 16 1 0.01 0.60 0.33 o 0 16 1 0.60 0.58 0.30 o 1 16 1 127.93 123.51 3.02 o 2 16 1 0.97 1.81 0.31 o 3 16 1 3.52 5.24 0.50 o 4 16 1 16.37 18.24 0.45 o 5 16 1 10.02 10.97 0.50 o -4 17 1 0.02 0.12 0.18 o -3 17 1 5.66 4.74 0.25 o -2 17 1 0.34 0.63 0.30 o -1 17 1 2.12 2.88 0.49 o 0 17 1 41.62 39.15 1.37 o 1 17 1 144.11 134.88 2.05 o 2 17 1 12.02 8.95 0.39 o 3 17 1 217.90 206.02 2.40 o 4 17 1 256.31 257.67 4.31 o -3 18 1 3.62 5.04 0.38 o -2 18 1 206.11 194.32 4.06 o -1 18 1 5.13 3.81 0.49 o 0 18 1 366.81 342.75 6.70 o 1 18 1 172.62 169.37 2.41 o 2 18 1 16.39 16.83 0.51 o 3 18 1 4.55 4.39 0.44 o -2 19 1 25.05 19.19 0.80 o -1 19 1 54.50 56.48 1.56 o 0 19 1 62.98 59.86 1.01 o 1 19 1 14.52 13.43 0.69 o 2 19 1 0.75 0.79 0.25 o -9 0 2 50.70 55.06 1.29 o -8 0 2 58.10 51.87 1.32 o -7 0 2 69.07 65.81 0.83 o -6 0 2 680.24 621.11 15.08 o -5 0 2 280.61 233.49 6.26 o -4 0 2 75.75 47.22 2.29 o -3 0 2 3.15 3.29 0.55 o -2 0 2 3362.39 3454.20 79.09 o -1 0 2 3570.93 3374.54 77.86 o 0 0 2 5144.85 5221.30 161.03 o 1 0 2 12824.33 13084.89 418.30 o 2 0 2 4175.37 4350.33 80.28 o 3 0 2 365.18 352.27 5.39 o 4 0 2 463.25 453.13 11.48 o 6 0 2 2604.91 2485.12 17.39 o 7 0 2 262.00 258.95 2.64 o 8 0 2 52.99 55.17 0.88 o -9 1 2 1.60 2.17 0.30 o -8 1 2 2.66 3.77 0.17 o -7 1 2 779.45 716.25 4.02 o -6 1 2 43.47 49.94 1.50 o -5 1 2 24.70 28.87 0.91 o -4 1 2 73.75 66.79 1.53 o -3 1 2 130.37 128.07 2.06 o -2 1 2 0.24 2.66 0.38 o -1 1 2 11.34 16.61 0.69 o 0 1 2 123.58 127.15 2.94 o 1 1 2 113.36 128.87 2.18 o 2 1 2 118.33 142.80 2.14 o 3 1 2 488.76 505.70 6.47 o 4 1 2 180.03 190.29 3.03 o 5 1 2 160.70 155.21 3.40 o 6 1 2 36.46 37.79 0.49 o 7 1 2 62.57 66.10 0.61 o 8 1 2 133.26 133.68 1.24 o -9 2 2 0.11 0.19 0.16 o -8 2 2 6.61 8.79 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