#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:59 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017988.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_2017988_Fobs loop_ _publ_author_name 'Ravikumar, Krishnan' 'Sridhar, Balasubramanian' 'Pradhan, Nitin' 'Khunt, Mayur' _publ_section_title ; Four stereoisomers of the novel \m-opioid receptor agonist tapentadol hydrochloride ; _journal_coeditor_code SF3144 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o71 _journal_page_last o76 _journal_volume 67 _journal_year 2011 _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 8.8101 _cell_length_b 12.1094 _cell_length_c 13.9784 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8415 _cod_data_source_file sf3144IVsup5.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' AH79 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.45 _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 0 796.17 763.44 11.70 o 4 0 0 101.62 92.75 1.48 o 6 0 0 280.17 284.35 12.12 o 8 0 0 710.15 742.34 13.15 o 10 0 0 2.26 1.51 0.69 o 1 1 0 140.27 130.30 1.78 o 2 1 0 107.10 113.40 1.17 o 3 1 0 429.77 450.86 4.62 o 4 1 0 974.75 955.42 9.04 o 5 1 0 119.05 135.34 2.25 o 6 1 0 0.08 0.26 0.21 o 7 1 0 24.96 26.02 0.67 o 8 1 0 0.05 -0.46 0.31 o 9 1 0 0.24 -0.34 0.37 o 10 1 0 11.01 11.64 0.82 o 0 2 0 693.44 552.37 7.37 o 1 2 0 13328.90 12689.21 168.10 o 2 2 0 1731.85 1841.23 17.21 o 3 2 0 155.77 182.81 2.16 o 4 2 0 143.16 187.42 2.12 o 5 2 0 373.43 420.66 4.47 o 6 2 0 404.23 387.90 4.22 o 7 2 0 19.44 17.52 0.73 o 8 2 0 21.52 22.45 0.80 o 9 2 0 17.09 17.21 0.77 o 10 2 0 1.83 1.64 0.49 o 1 3 0 570.06 595.60 5.64 o 2 3 0 62.88 69.25 0.86 o 3 3 0 0.33 0.53 0.15 o 4 3 0 2471.74 2514.65 25.16 o 5 3 0 3.81 3.23 0.21 o 6 3 0 55.28 50.83 1.22 o 7 3 0 6.28 5.56 0.44 o 8 3 0 61.06 59.97 1.34 o 9 3 0 27.44 27.49 0.95 o 10 3 0 28.94 29.99 1.03 o 0 4 0 5673.95 5999.98 78.72 o 1 4 0 347.91 311.67 3.05 o 2 4 0 1231.69 1341.85 12.62 o 3 4 0 1509.35 1761.85 17.72 o 4 4 0 80.44 89.94 1.41 o 5 4 0 18.02 15.46 0.63 o 6 4 0 7.38 6.24 0.37 o 7 4 0 3.57 2.91 0.34 o 8 4 0 101.93 102.42 1.91 o 9 4 0 8.24 8.77 0.63 o 10 4 0 2.40 2.94 0.49 o 1 5 0 231.11 231.93 2.50 o 2 5 0 294.67 286.02 2.86 o 3 5 0 960.12 1004.28 10.27 o 4 5 0 680.93 666.00 6.94 o 5 5 0 14.66 16.51 0.54 o 6 5 0 0.05 0.21 0.24 o 7 5 0 199.17 192.35 2.66 o 8 5 0 39.56 38.02 1.07 o 9 5 0 0.00 0.13 0.35 o 0 6 0 333.10 357.13 5.01 o 1 6 0 11.73 11.31 0.29 o 2 6 0 5160.24 5479.86 50.88 o 3 6 0 11.67 5.37 0.26 o 4 6 0 9.92 10.98 0.39 o 5 6 0 0.05 0.30 0.22 o 6 6 0 499.71 480.63 5.73 o 7 6 0 0.06 0.10 0.27 o 8 6 0 40.97 42.06 1.14 o 9 6 0 2.91 4.02 0.53 o 1 7 0 0.04 0.45 0.15 o 2 7 0 1861.22 1918.64 18.04 o 3 7 0 17.22 15.73 0.44 o 4 7 0 307.34 285.16 3.53 o 5 7 0 3.62 1.25 0.27 o 6 7 0 32.49 31.19 0.82 o 7 7 0 17.27 19.45 0.70 o 8 7 0 30.18 28.55 1.10 o 9 7 0 9.19 10.01 0.80 o 0 8 0 626.48 586.76 8.12 o 1 8 0 266.10 287.85 2.99 o 2 8 0 25.70 22.62 0.54 o 3 8 0 315.67 325.07 3.95 o 4 8 0 2.37 3.25 0.34 o 5 8 0 43.19 36.32 0.85 o 6 8 0 9.63 10.80 0.58 o 7 8 0 9.64 9.99 0.63 o 8 8 0 34.64 40.30 1.29 o 1 9 0 118.80 107.93 1.35 o 2 9 0 297.64 298.46 3.67 o 3 9 0 2.47 1.59 0.30 o 4 9 0 209.16 198.51 2.98 o 5 9 0 7.89 8.58 0.53 o 6 9 0 102.34 98.18 1.88 o 7 9 0 2.86 2.28 0.44 o 8 9 0 25.82 22.38 1.27 o 0 10 0 617.73 619.15 10.03 o 1 10 0 229.92 224.34 3.67 o 2 10 0 335.52 331.98 4.10 o 3 10 0 41.05 35.53 0.85 o 4 10 0 2.03 2.73 0.51 o 5 10 0 5.44 8.14 0.56 o 6 10 0 30.39 29.60 0.98 o 7 10 0 33.50 30.93 1.06 o 1 11 0 9.18 11.78 0.60 o 2 11 0 138.87 129.50 2.16 o 3 11 0 0.62 1.11 0.39 o 4 11 0 32.54 31.50 1.10 o 5 11 0 14.93 12.07 0.68 o 6 11 0 14.13 18.85 0.84 o 0 12 0 701.23 759.77 15.34 o 1 12 0 63.71 64.26 1.62 o 2 12 0 66.40 69.12 1.47 o 3 12 0 7.32 5.91 0.61 o 4 12 0 5.48 5.21 0.60 o 5 12 0 35.13 41.95 1.36 o 1 13 0 53.36 45.89 1.41 o 2 13 0 61.58 67.83 2.01 o 3 13 0 1.41 1.04 0.49 o 4 13 0 20.26 20.97 1.01 o 0 14 0 20.23 20.97 1.43 o 1 14 0 15.40 14.00 0.87 o 2 14 0 73.66 79.38 2.29 o 1 0 1 1.80 2.17 0.15 o 2 0 1 7572.57 7868.64 77.82 o 3 0 1 1270.24 1228.46 11.52 o 4 0 1 718.98 684.35 6.53 o 5 0 1 123.82 102.76 1.20 o 6 0 1 11.57 11.95 0.45 o 7 0 1 3.62 2.76 0.31 o 8 0 1 42.71 37.32 1.01 o 9 0 1 0.01 -0.48 0.57 o 10 0 1 33.30 31.61 1.51 o -10 1 1 17.88 18.32 0.95 o -9 1 1 136.25 137.12 2.70 o -8 1 1 49.33 45.95 1.12 o -7 1 1 51.07 52.98 1.16 o -6 1 1 98.12 89.13 2.08 o -5 1 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0.88 o -10 3 1 16.13 15.20 0.79 o -9 3 1 19.34 18.16 0.81 o -8 3 1 194.54 195.11 3.03 o -7 3 1 91.86 95.22 1.71 o -6 3 1 137.19 134.11 2.11 o -5 3 1 137.25 131.99 1.87 o -4 3 1 265.35 289.48 2.94 o -3 3 1 304.78 281.62 2.79 o -2 3 1 916.35 959.30 9.68 o -1 3 1 465.49 499.41 4.71 o 0 3 1 3554.60 3749.45 34.85 o 1 3 1 459.78 488.96 5.04 o 2 3 1 902.64 953.70 9.00 o 3 3 1 289.28 271.66 3.15 o 4 3 1 263.14 288.86 3.10 o 5 3 1 142.10 135.74 1.66 o 6 3 1 131.16 130.07 2.37 o 7 3 1 92.73 97.07 1.72 o 8 3 1 198.57 201.77 3.08 o 9 3 1 20.09 18.93 0.81 o 10 3 1 16.07 16.24 1.89 o -10 4 1 20.16 22.34 0.95 o -9 4 1 6.23 6.73 0.69 o -8 4 1 3.23 3.60 0.58 o -7 4 1 58.03 58.05 1.25 o -6 4 1 122.42 123.25 1.80 o -5 4 1 478.41 509.01 5.47 o -4 4 1 428.64 397.60 4.29 o -3 4 1 462.81 453.68 4.76 o -2 4 1 310.74 351.60 3.74 o -1 4 1 599.88 607.99 5.71 o 0 4 1 123.68 147.92 1.53 o 1 4 1 575.97 587.78 6.09 o 2 4 1 321.87 361.05 3.50 o 3 4 1 461.67 452.99 4.43 o 4 4 1 429.86 397.25 5.00 o 5 4 1 478.88 509.21 6.46 o 6 4 1 124.71 124.16 1.81 o 7 4 1 60.09 58.38 1.14 o 8 4 1 3.36 3.64 0.46 o 9 4 1 6.18 5.79 0.56 o 10 4 1 19.89 21.61 0.94 o -9 5 1 9.62 11.84 0.70 o -8 5 1 29.04 27.43 0.92 o -7 5 1 41.11 42.89 0.95 o -6 5 1 220.22 221.13 2.89 o -5 5 1 101.89 89.82 1.70 o -4 5 1 164.82 158.13 1.78 o -3 5 1 991.34 1113.54 11.45 o -2 5 1 676.30 642.36 6.64 o -1 5 1 782.81 730.29 6.96 o 0 5 1 751.89 766.71 7.30 o 1 5 1 779.66 729.67 6.96 o 2 5 1 674.99 647.02 6.17 o 3 5 1 1017.42 1141.29 10.71 o 4 5 1 164.49 161.03 2.05 o 5 5 1 105.77 91.80 2.41 o 6 5 1 223.82 215.90 3.67 o 7 5 1 40.71 41.96 1.48 o 8 5 1 28.95 28.62 1.03 o 9 5 1 9.89 10.77 0.70 o -9 6 1 8.74 9.35 0.74 o -8 6 1 29.51 31.38 0.98 o -7 6 1 49.21 47.24 1.02 o -6 6 1 6.10 7.71 0.45 o -5 6 1 43.29 42.02 0.81 o -4 6 1 402.81 406.27 5.25 o -3 6 1 5.43 6.29 0.27 o -2 6 1 306.58 285.50 2.94 o -1 6 1 428.57 419.21 4.13 o 0 6 1 133.75 116.67 1.32 o 1 6 1 429.72 422.27 4.15 o 2 6 1 317.35 295.24 2.95 o 3 6 1 5.30 6.17 0.25 o 4 6 1 402.86 404.02 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2 700.47 748.43 7.14 o 5 0 2 808.57 794.81 8.11 o 6 0 2 100.31 100.80 1.58 o 7 0 2 1.00 1.28 0.26 o 8 0 2 52.04 48.81 1.16 o 9 0 2 63.31 58.09 1.76 o 10 0 2 24.07 25.40 1.10 o -10 1 2 0.22 0.75 0.44 o -9 1 2 31.47 36.26 1.07 o -8 1 2 20.63 20.08 0.86 o -7 1 2 387.92 385.38 5.20 o -6 1 2 55.78 53.23 1.45 o -5 1 2 162.64 151.55 1.65 o -4 1 2 108.58 88.23 1.03 o -3 1 2 496.08 508.49 5.25 o -2 1 2 4652.10 4732.79 51.03 o -1 1 2 2342.17 2358.19 21.64 o 0 1 2 86.41 72.67 0.87 o 1 1 2 2255.54 2272.44 21.48 o 2 1 2 4695.04 4785.85 41.70 o 3 1 2 497.54 511.38 4.87 o 4 1 2 102.46 83.48 0.98 o 5 1 2 160.45 146.94 1.78 o 6 1 2 56.46 55.04 1.29 o 7 1 2 389.81 393.95 4.71 o 8 1 2 20.29 20.62 0.90 o 9 1 2 30.67 33.13 1.18 o 10 1 2 0.28 0.15 0.45 o -10 2 2 15.16 16.44 0.93 o -9 2 2 19.63 19.30 0.86 o -8 2 2 60.52 55.74 1.45 o -7 2 2 88.09 79.44 1.50 o -6 2 2 258.47 255.20 2.99 o -5 2 2 47.04 51.92 0.78 o -4 2 2 43.60 55.56 0.75 o -3 2 2 804.82 768.92 7.36 o -2 2 2 2618.32 2586.58 22.87 o -1 2 2 2399.05 2526.79 23.72 o 0 2 2 7267.92 7346.20 72.65 o 1 2 2 2435.76 2541.38 23.47 o 2 2 2 2611.82 2601.79 25.63 o 3 2 2 812.09 773.43 7.82 o 4 2 2 44.72 56.40 0.79 o 5 2 2 41.52 43.69 0.83 o 6 2 2 256.59 254.38 2.93 o 7 2 2 86.81 79.83 1.52 o 8 2 2 58.81 50.73 1.23 o 9 2 2 20.05 19.67 1.35 o 10 2 2 15.02 15.03 0.93 o -10 3 2 11.19 11.06 0.72 o -9 3 2 5.10 6.12 0.56 o -8 3 2 61.18 60.77 1.33 o -7 3 2 235.77 222.94 3.23 o -6 3 2 200.73 207.71 2.66 o -5 3 2 19.94 19.51 0.43 o -4 3 2 113.83 124.50 1.48 o -3 3 2 468.30 488.06 4.47 o -2 3 2 2101.33 2163.16 20.25 o -1 3 2 7684.69 7903.13 73.76 o 0 3 2 1411.90 1389.67 13.03 o 1 3 2 7714.08 7908.57 78.15 o 2 3 2 2078.86 2158.01 20.08 o 3 3 2 461.12 481.98 4.97 o 4 3 2 110.37 121.06 1.46 o 5 3 2 19.50 18.39 0.45 o 6 3 2 202.61 204.02 2.69 o 7 3 2 232.97 220.16 2.93 o 8 3 2 60.46 59.26 1.34 o 9 3 2 5.62 6.33 0.56 o 10 3 2 11.58 9.84 0.80 o -9 4 2 32.90 30.44 1.01 o -8 4 2 21.57 23.22 0.83 o -7 4 2 29.92 25.31 0.91 o -6 4 2 285.30 291.27 3.64 o -5 4 2 480.00 441.86 4.80 o -4 4 2 58.31 62.21 0.87 o -3 4 2 1708.62 1866.01 17.59 o -2 4 2 434.95 486.33 4.72 o -1 4 2 605.39 631.41 6.35 o 0 4 2 371.02 394.98 4.07 o 1 4 2 589.45 615.02 6.35 o 2 4 2 428.78 483.54 4.97 o 3 4 2 1702.65 1870.18 18.67 o 4 4 2 57.82 61.50 0.94 o 5 4 2 482.43 443.29 6.34 o 6 4 2 289.84 295.99 4.01 o 7 4 2 30.44 23.65 1.16 o 8 4 2 21.80 23.77 0.84 o 9 4 2 32.32 30.17 0.99 o -9 5 2 17.89 18.13 0.82 o -8 5 2 7.37 6.16 0.48 o -7 5 2 36.23 36.68 0.83 o -6 5 2 33.06 27.84 0.70 o -5 5 2 42.46 37.03 0.74 o -4 5 2 82.60 73.33 1.06 o -3 5 2 144.58 148.33 1.77 o -2 5 2 128.50 126.12 1.50 o -1 5 2 559.18 527.60 5.17 o 0 5 2 1205.26 1237.38 11.66 o 1 5 2 574.38 545.44 5.19 o 2 5 2 124.88 125.88 1.30 o 3 5 2 147.19 154.02 1.79 o 4 5 2 79.64 72.99 1.01 o 5 5 2 41.23 34.76 0.89 o 6 5 2 33.89 28.00 0.90 o 7 5 2 38.38 39.13 1.02 o 8 5 2 7.64 6.87 0.74 o 9 5 2 17.56 18.23 0.93 o -9 6 2 12.19 13.91 0.87 o -8 6 2 4.89 4.48 0.57 o -7 6 2 99.98 97.52 1.61 o -6 6 2 244.78 240.53 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