#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180956 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203622.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_2203622_Fobs loop_ _publ_author_name 'Deschamps, Jeffrey R.' 'Parrish, Damon' 'Zaveri, Nurulain T.' 'Jiang, Faming' _publ_section_title ; 1-[1-(trans-4-Isopropylcyclohexyl)piperidin-4-yl]indolin-2-one, one of a novel series of nociceptin receptor ligands ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o791 _journal_page_last o792 _journal_volume 60 _journal_year 2004 _space_group_IT_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.670 _cell_angle_gamma 90.000 _cell_length_a 7.9959 _cell_length_b 6.8268 _cell_length_c 17.2125 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7504 _cod_data_source_file lh6199Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sri001cm in Cm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.13 _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 9384.13 8309.92 266.01 o 4 0 0 86.26 103.31 9.58 o 6 0 0 267.10 263.60 7.87 o 8 0 0 23.45 34.59 2.68 o 1 1 0 10771.24 10632.27 425.58 o 3 1 0 81.86 99.51 10.37 o 5 1 0 17.66 19.26 1.19 o 7 1 0 255.07 240.80 5.52 o 9 1 0 30.63 29.04 2.32 o 0 2 0 4899.44 4844.94 99.35 o 2 2 0 54.47 55.25 1.33 o 4 2 0 263.93 290.17 5.56 o 6 2 0 150.98 157.54 3.95 o 8 2 0 122.75 120.10 4.55 o 10 2 0 172.88 202.51 12.13 o 1 3 0 670.78 668.49 9.35 o 3 3 0 236.31 240.88 4.01 o 5 3 0 62.01 63.88 2.26 o 7 3 0 40.73 47.96 2.12 o 9 3 0 294.97 308.49 15.52 o 0 4 0 5032.05 4887.58 101.15 o 2 4 0 187.35 174.85 3.36 o 4 4 0 116.61 127.91 2.70 o 6 4 0 78.71 77.96 2.73 o 8 4 0 42.42 38.74 3.03 o 1 5 0 2012.92 1947.48 26.02 o 3 5 0 17.53 18.85 1.44 o 5 5 0 12.08 12.02 1.02 o 7 5 0 148.37 141.30 7.95 o 0 6 0 5139.37 4836.13 101.33 o 2 6 0 563.51 529.06 9.57 o 4 6 0 26.33 27.81 3.91 o 6 6 0 75.62 68.86 4.30 o 8 6 0 7.93 11.05 6.19 o 1 7 0 207.01 201.42 14.34 o 3 7 0 15.32 13.35 2.28 o 5 7 0 1.84 1.59 1.65 o 0 8 0 141.44 139.65 8.74 o 2 8 0 21.63 23.88 2.44 o 4 8 0 65.31 64.17 4.06 o 1 9 0 24.18 26.27 4.89 o -8 0 1 17.43 18.94 2.06 o -6 0 1 202.07 211.07 6.77 o -4 0 1 2458.54 2435.17 51.44 o -2 0 1 14673.68 12356.66 724.55 o 2 0 1 1146.91 1061.20 31.69 o 4 0 1 564.97 544.14 12.77 o 6 0 1 100.30 100.27 4.14 o 8 0 1 60.16 69.58 5.41 o 10 0 1 5.04 2.35 3.52 o -9 1 1 29.86 27.02 1.91 o -7 1 1 324.11 306.55 6.55 o -5 1 1 16.57 23.45 1.24 o -3 1 1 4300.82 4254.36 114.30 o -1 1 1 5980.83 5882.82 105.09 o 1 1 1 132.41 146.70 2.29 o 3 1 1 7.10 12.58 0.81 o 5 1 1 51.04 52.83 1.89 o 7 1 1 195.21 183.54 4.59 o 9 1 1 7.32 7.80 1.66 o -10 2 1 2.30 4.04 2.61 o -8 2 1 23.88 19.11 1.51 o -6 2 1 46.26 43.18 1.89 o -4 2 1 417.30 431.34 7.61 o -2 2 1 755.38 737.56 10.10 o 0 2 1 9184.42 8808.93 260.62 o 2 2 1 7.06 10.96 0.64 o 4 2 1 276.29 323.73 6.04 o 6 2 1 950.85 927.07 15.46 o 8 2 1 384.70 389.09 9.61 o 10 2 1 82.57 92.06 7.95 o -9 3 1 14.05 19.07 2.38 o -7 3 1 154.88 146.15 4.10 o -5 3 1 99.25 110.57 3.10 o -3 3 1 165.12 163.31 2.58 o -1 3 1 1209.59 1211.43 16.16 o 1 3 1 182.51 205.22 3.48 o 3 3 1 140.25 143.88 2.58 o 5 3 1 473.64 479.19 8.82 o 7 3 1 1397.53 1311.41 25.04 o 9 3 1 231.91 242.88 13.30 o -8 4 1 15.23 18.77 2.26 o -6 4 1 35.10 34.94 1.81 o -4 4 1 174.64 171.71 5.28 o -2 4 1 104.14 89.43 2.15 o 0 4 1 1275.09 1353.41 20.88 o 2 4 1 2.56 4.39 0.53 o 4 4 1 175.89 183.85 3.47 o 6 4 1 367.06 359.72 8.66 o 8 4 1 99.18 98.73 5.74 o -7 5 1 185.91 184.79 7.28 o -5 5 1 27.70 28.01 2.61 o -3 5 1 1414.21 1362.54 19.00 o -1 5 1 1248.25 1161.33 16.20 o 1 5 1 56.12 52.00 1.62 o 3 5 1 2.32 2.39 0.56 o 5 5 1 12.06 12.57 1.05 o 7 5 1 41.59 40.32 3.22 o -8 6 1 8.14 11.48 2.93 o -6 6 1 61.23 59.06 3.68 o -4 6 1 318.26 297.78 9.53 o -2 6 1 853.32 828.80 16.51 o 0 6 1 153.61 154.81 4.61 o 2 6 1 48.90 47.68 1.92 o 4 6 1 83.36 84.21 4.29 o 6 6 1 14.16 17.28 2.10 o -5 7 1 8.46 14.30 3.59 o -3 7 1 187.82 171.48 6.77 o -1 7 1 158.13 163.39 10.43 o 1 7 1 6.37 6.11 1.89 o 3 7 1 1.77 1.78 1.50 o 5 7 1 34.68 34.63 2.95 o -4 8 1 103.43 107.56 5.48 o -2 8 1 98.13 94.20 4.84 o 0 8 1 504.95 463.47 13.73 o 2 8 1 2.27 2.21 1.52 o 4 8 1 80.02 89.07 4.88 o -1 9 1 55.07 53.35 4.04 o 1 9 1 23.31 24.78 4.17 o -10 0 2 24.29 31.03 3.39 o -8 0 2 58.39 54.43 3.44 o -6 0 2 942.25 1012.33 23.47 o -4 0 2 3780.08 3838.69 79.62 o -2 0 2 3115.87 2866.02 59.15 o 2 0 2 268.12 264.44 6.32 o 4 0 2 888.98 943.98 48.83 o 6 0 2 113.50 116.64 4.53 o 8 0 2 5.92 4.08 1.50 o 10 0 2 56.14 66.11 7.43 o -9 1 2 39.38 38.98 2.53 o -7 1 2 372.23 351.57 7.22 o -5 1 2 794.78 939.54 15.15 o -3 1 2 479.89 492.18 9.33 o -1 1 2 1977.26 1977.28 21.43 o 1 1 2 1098.46 1092.41 12.93 o 3 1 2 12.75 11.82 0.96 o 5 1 2 11.31 9.70 0.87 o 7 1 2 157.74 164.69 4.27 o 9 1 2 8.51 12.16 2.66 o -10 2 2 44.03 56.59 4.82 o -8 2 2 24.19 22.62 1.86 o -6 2 2 3.85 7.07 0.90 o -4 2 2 421.94 434.03 7.67 o -2 2 2 191.87 200.94 3.76 o 0 2 2 4033.90 4044.20 58.75 o 2 2 2 252.81 266.93 3.73 o 4 2 2 680.57 681.66 11.52 o 6 2 2 840.67 833.87 16.17 o 8 2 2 139.72 156.18 5.19 o 10 2 2 64.40 70.41 7.04 o -9 3 2 46.59 51.22 3.91 o -7 3 2 153.08 141.49 4.61 o -5 3 2 46.71 48.90 1.96 o -3 3 2 380.26 394.91 6.19 o -1 3 2 823.91 885.50 12.07 o 1 3 2 46.42 47.81 1.48 o 3 3 2 1439.21 1480.31 20.11 o 5 3 2 1437.88 1389.76 22.01 o 7 3 2 861.01 837.13 17.11 o 9 3 2 51.04 58.62 6.19 o -8 4 2 42.17 48.66 3.38 o -6 4 2 105.05 98.74 3.65 o -4 4 2 347.21 335.07 5.79 o -2 4 2 124.52 120.61 2.58 o 0 4 2 874.15 888.31 14.20 o 2 4 2 49.31 50.94 1.53 o 4 4 2 167.23 159.43 3.15 o 6 4 2 217.96 200.88 5.77 o 8 4 2 36.49 39.98 3.92 o -7 5 2 277.96 274.70 9.45 o -5 5 2 552.30 547.31 14.82 o -3 5 2 172.92 181.09 5.04 o -1 5 2 296.35 300.15 5.38 o 1 5 2 179.45 169.37 4.71 o 3 5 2 10.10 12.38 0.95 o 5 5 2 83.34 84.30 3.05 o 7 5 2 25.99 29.10 2.81 o -6 6 2 162.03 146.94 6.25 o -4 6 2 656.72 656.57 17.80 o -2 6 2 239.02 232.22 6.19 o 0 6 2 175.15 169.88 4.94 o 2 6 2 25.59 24.77 1.36 o 4 6 2 154.52 155.46 4.13 o 6 6 2 20.35 21.81 2.34 o -5 7 2 75.88 80.51 4.38 o -3 7 2 27.82 29.07 2.48 o -1 7 2 91.01 90.87 4.47 o 1 7 2 27.52 27.34 2.40 o 3 7 2 48.73 53.57 3.36 o 5 7 2 64.29 67.54 11.61 o -4 8 2 32.33 32.95 2.95 o -2 8 2 2.16 3.42 1.60 o 0 8 2 203.00 190.60 7.42 o 2 8 2 38.60 44.84 3.18 o 4 8 2 209.55 250.79 9.31 o -1 9 2 74.85 58.42 5.87 o 1 9 2 3.79 -1.17 2.74 o -10 0 3 6.40 10.69 2.87 o -8 0 3 31.19 17.21 2.22 o -6 0 3 220.53 236.88 7.33 o -4 0 3 574.74 602.52 17.08 o -2 0 3 2259.94 2223.55 46.10 o 0 0 3 865.81 892.82 25.82 o 2 0 3 834.81 845.93 18.16 o 4 0 3 25.79 24.25 2.54 o 6 0 3 17.80 14.23 1.58 o 8 0 3 12.92 15.78 4.17 o 10 0 3 51.71 61.03 7.30 o -9 1 3 22.47 23.59 2.03 o -7 1 3 34.53 19.79 1.36 o -5 1 3 10.38 13.84 0.97 o -3 1 3 194.41 203.16 3.89 o -1 1 3 1248.19 1287.91 16.92 o 1 1 3 389.01 375.39 5.17 o 3 1 3 241.80 266.13 4.22 o 5 1 3 175.63 158.50 3.70 o 7 1 3 186.75 187.10 5.45 o 9 1 3 15.69 19.65 3.19 o -10 2 3 18.51 22.18 2.35 o -8 2 3 81.63 75.81 3.18 o -6 2 3 61.54 57.04 2.19 o -4 2 3 273.94 305.62 7.32 o -2 2 3 232.96 243.96 3.04 o 0 2 3 1921.29 1956.90 29.44 o 2 2 3 4111.84 4367.39 50.64 o 4 2 3 1973.47 2091.24 30.59 o 6 2 3 89.12 84.67 2.68 o 8 2 3 94.10 97.73 5.07 o 10 2 3 19.19 21.57 3.59 o -9 3 3 62.35 66.48 3.77 o -7 3 3 157.70 161.86 5.08 o -5 3 3 102.92 123.56 3.34 o -3 3 3 5.67 5.95 0.67 o -1 3 3 617.14 659.79 9.22 o 1 3 3 2244.28 2385.18 32.15 o 3 3 3 3819.55 3906.96 44.65 o 5 3 3 725.41 727.10 10.00 o 7 3 3 227.38 229.18 7.88 o 9 3 3 70.48 81.18 5.02 o -8 4 3 22.96 19.56 1.80 o -6 4 3 2.36 4.57 1.08 o -4 4 3 159.00 162.76 3.13 o -2 4 3 155.40 158.02 3.10 o 0 4 3 387.59 436.22 7.64 o 2 4 3 520.03 570.04 8.52 o 4 4 3 575.10 567.71 8.93 o 6 4 3 60.98 58.03 2.78 o 8 4 3 45.33 50.81 3.98 o -7 5 3 7.62 11.26 1.58 o -5 5 3 6.62 7.04 1.11 o -3 5 3 54.08 53.31 2.34 o -1 5 3 144.11 144.31 5.79 o 1 5 3 138.04 120.92 3.12 o 3 5 3 24.75 26.50 1.40 o 5 5 3 31.46 32.71 1.53 o 7 5 3 93.16 98.15 4.03 o -6 6 3 28.17 26.24 2.43 o -4 6 3 76.15 79.45 3.21 o -2 6 3 140.08 135.38 4.31 o 0 6 3 78.02 71.55 2.86 o 2 6 3 39.09 35.04 1.63 o 4 6 3 1.73 1.45 0.82 o 6 6 3 7.95 7.37 1.70 o -5 7 3 3.82 5.20 2.15 o -3 7 3 1.38 1.35 1.37 o -1 7 3 104.77 100.98 3.77 o 1 7 3 51.38 53.57 2.11 o 3 7 3 161.05 177.01 4.60 o 5 7 3 95.28 96.23 6.00 o -4 8 3 37.15 31.12 2.95 o -2 8 3 17.04 21.40 5.41 o 0 8 3 193.16 193.07 7.42 o 2 8 3 431.23 448.07 23.80 o 4 8 3 464.84 496.57 16.43 o -10 0 4 100.80 81.50 5.87 o -8 0 4 127.93 118.01 6.91 o -6 0 4 41.58 43.97 3.59 o -4 0 4 147.08 140.91 4.47 o -2 0 4 583.42 570.03 12.45 o 0 0 4 911.91 921.46 14.15 o 4 0 4 158.07 181.42 5.29 o 6 0 4 222.75 177.59 9.65 o 8 0 4 109.65 106.27 7.69 o 10 0 4 604.64 661.11 27.12 o -9 1 4 18.44 20.18 1.93 o -7 1 4 60.78 60.34 2.57 o -5 1 4 15.91 9.62 0.91 o -3 1 4 63.14 53.79 1.88 o -1 1 4 11.10 14.96 0.61 o 1 1 4 42.85 47.61 1.02 o 3 1 4 311.64 323.54 4.82 o 5 1 4 273.59 272.60 6.37 o 7 1 4 106.01 106.35 8.21 o 9 1 4 323.11 306.08 10.82 o -10 2 4 14.36 19.14 4.96 o -8 2 4 44.32 42.24 2.63 o -6 2 4 16.62 16.95 2.15 o -4 2 4 239.32 255.46 5.02 o -2 2 4 352.27 344.05 4.86 o 0 2 4 2417.91 2495.74 31.91 o 2 2 4 1430.99 1517.61 18.10 o 4 2 4 144.77 150.78 2.79 o 6 2 4 302.02 302.77 9.87 o 8 2 4 20.51 16.74 2.58 o 10 2 4 41.11 54.89 4.69 o -9 3 4 20.50 20.50 2.21 o -7 3 4 47.43 42.17 2.28 o -5 3 4 48.66 47.61 2.25 o -3 3 4 61.99 58.37 1.35 o -1 3 4 302.93 324.73 4.96 o 1 3 4 3487.40 3680.93 49.10 o 3 3 4 163.36 185.83 3.02 o 5 3 4 425.74 428.33 7.14 o 7 3 4 62.62 63.90 3.86 o 9 3 4 4.54 9.85 2.53 o -8 4 4 46.49 48.11 3.13 o -6 4 4 5.48 6.39 1.17 o -4 4 4 80.25 78.99 3.31 o -2 4 4 172.84 178.99 3.39 o 0 4 4 259.39 285.65 4.69 o 2 4 4 247.91 244.03 4.75 o 4 4 4 71.46 78.46 2.47 o 6 4 4 184.88 176.94 8.55 o 8 4 4 6.97 6.07 1.85 o -7 5 4 41.93 40.71 2.88 o -5 5 4 0.72 -0.16 0.91 o -3 5 4 2.93 4.25 0.90 o -1 5 4 28.72 35.15 1.81 o 1 5 4 25.66 26.40 2.47 o 3 5 4 87.67 89.25 2.70 o 5 5 4 75.42 81.36 2.45 o 7 5 4 72.21 67.29 3.99 o -6 6 4 16.18 18.39 1.80 o -4 6 4 21.26 23.17 2.42 o -2 6 4 55.38 56.04 2.55 o 0 6 4 25.83 28.93 1.77 o 2 6 4 26.87 28.28 1.47 o 4 6 4 17.63 16.63 1.28 o 6 6 4 85.08 88.92 3.05 o -5 7 4 8.42 10.27 1.97 o -3 7 4 1.24 -0.25 1.07 o -1 7 4 24.53 21.49 1.55 o 1 7 4 84.71 81.20 2.80 o 3 7 4 29.79 26.94 1.49 o 5 7 4 68.05 72.50 6.00 o -4 8 4 32.73 33.12 4.04 o -2 8 4 5.21 3.91 2.28 o 0 8 4 160.10 173.50 6.96 o 2 8 4 176.04 187.14 7.33 o 4 8 4 15.04 17.86 3.26 o -10 0 5 40.11 47.46 4.17 o -8 0 5 37.30 35.60 3.39 o -6 0 5 51.97 54.91 3.26 o -4 0 5 74.73 71.09 2.85 o -2 0 5 557.01 539.31 9.95 o 0 0 5 967.39 963.17 14.55 o 4 0 5 99.69 107.91 10.04 o 6 0 5 1147.96 1109.41 36.25 o 8 0 5 573.95 541.93 21.39 o 10 0 5 48.34 50.07 7.56 o -9 1 5 3.83 7.72 3.19 o -7 1 5 20.13 19.36 1.61 o -5 1 5 74.49 61.47 2.10 o -3 1 5 79.37 76.44 1.86 o -1 1 5 174.67 186.63 3.95 o 1 1 5 207.96 201.85 2.65 o 3 1 5 297.15 332.39 4.65 o 5 1 5 99.47 102.63 4.20 o 7 1 5 570.52 551.98 14.89 o 9 1 5 81.85 81.62 5.12 o -10 2 5 0.40 2.97 1.89 o -8 2 5 145.26 137.88 7.69 o -6 2 5 43.22 40.80 2.02 o -4 2 5 192.67 186.02 3.97 o -2 2 5 417.28 473.46 6.26 o 0 2 5 65.80 66.06 2.64 o 2 2 5 353.42 373.20 5.00 o 4 2 5 105.86 108.24 2.24 o 6 2 5 561.90 516.17 12.28 o 8 2 5 48.76 45.02 5.41 o 10 2 5 16.78 15.65 4.82 o -9 3 5 26.75 25.45 2.35 o -7 3 5 27.39 30.03 2.87 o -5 3 5 270.16 240.31 6.10 o -3 3 5 61.80 60.67 1.50 o -1 3 5 48.94 63.09 1.45 o 1 3 5 36.51 43.68 1.25 o 3 3 5 221.74 227.85 3.63 o 5 3 5 147.24 150.78 3.41 o 7 3 5 14.55 14.43 2.11 o 9 3 5 48.56 47.83 3.96 o -8 4 5 73.19 72.88 4.00 o -6 4 5 40.09 40.55 2.52 o -4 4 5 42.73 48.51 2.20 o -2 4 5 202.90 224.88 5.44 o 0 4 5 14.47 15.22 1.08 o 2 4 5 168.94 178.52 4.58 o 4 4 5 34.52 38.03 1.47 o 6 4 5 400.48 392.20 7.92 o 8 4 5 49.68 47.67 3.63 o -7 5 5 6.31 7.36 1.70 o -5 5 5 12.89 10.84 1.41 o -3 5 5 43.18 45.77 2.23 o -1 5 5 41.35 40.30 1.95 o 1 5 5 35.00 28.45 1.65 o 3 5 5 67.09 66.27 2.25 o 5 5 5 28.97 25.04 1.36 o 7 5 5 452.33 437.16 28.04 o -6 6 5 28.20 29.33 2.53 o -4 6 5 33.25 37.48 2.20 o -2 6 5 62.62 62.92 4.99 o 0 6 5 54.69 53.63 2.48 o 2 6 5 48.87 45.54 1.87 o 4 6 5 7.36 7.29 1.43 o 6 6 5 513.36 573.89 11.01 o -5 7 5 23.43 22.69 3.39 o -3 7 5 7.74 9.80 1.44 o -1 7 5 3.48 2.84 1.01 o 1 7 5 5.42 5.84 0.91 o 3 7 5 52.08 53.80 2.19 o 5 7 5 29.71 27.25 1.77 o -4 8 5 28.73 25.43 3.65 o -2 8 5 68.57 86.06 6.39 o 0 8 5 5.33 7.38 1.52 o 2 8 5 34.53 28.82 3.65 o -10 0 6 29.91 33.25 3.91 o -8 0 6 10.08 9.65 1.96 o -6 0 6 221.35 227.02 9.91 o -4 0 6 188.45 202.71 14.73 o -2 0 6 1082.62 1080.48 16.59 o 0 0 6 980.10 968.97 14.55 o 2 0 6 832.76 842.10 15.97 o 4 0 6 149.85 154.18 4.69 o 6 0 6 583.84 552.49 20.08 o 8 0 6 178.43 172.91 9.91 o 10 0 6 47.78 62.20 7.69 o -9 1 6 0.39 2.22 1.48 o -7 1 6 39.85 31.81 2.03 o -5 1 6 96.72 88.68 2.93 o -3 1 6 220.72 220.10 3.70 o -1 1 6 477.73 487.69 5.87 o 1 1 6 407.32 420.36 5.11 o 3 1 6 493.90 551.54 6.88 o 5 1 6 533.61 505.70 10.38 o 7 1 6 19.93 21.12 2.75 o 9 1 6 11.83 15.01 3.33 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