#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017987.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_2017987_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 8.8218 _cell_length_b 12.1304 _cell_length_c 14.0031 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sf3144IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG80m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.55 _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 0 804.98 761.57 11.93 o 4 0 0 104.45 98.63 2.66 o 6 0 0 288.24 291.32 5.48 o 8 0 0 729.31 747.92 12.86 o 10 0 0 2.13 0.56 2.00 o 1 1 0 139.35 126.10 1.29 o 2 1 0 105.72 112.79 1.45 o 3 1 0 441.43 453.33 4.81 o 4 1 0 987.41 964.64 10.00 o 5 1 0 116.83 133.65 1.80 o 6 1 0 0.23 0.04 0.43 o 7 1 0 24.20 23.85 0.95 o 8 1 0 0.03 0.01 0.54 o 9 1 0 0.32 0.33 0.60 o 10 1 0 12.03 12.28 0.98 o 0 2 0 707.23 566.07 7.66 o 1 2 0 13350.79 12841.38 169.62 o 2 2 0 1743.29 1859.70 17.53 o 3 2 0 151.98 182.10 1.98 o 4 2 0 142.09 181.21 2.03 o 5 2 0 381.29 421.39 4.71 o 6 2 0 408.79 389.34 5.41 o 7 2 0 20.33 18.74 0.87 o 8 2 0 21.67 21.53 0.98 o 9 2 0 17.46 17.91 1.02 o 10 2 0 1.58 0.01 0.66 o 1 3 0 570.33 608.19 5.88 o 2 3 0 63.87 68.86 0.91 o 3 3 0 0.18 0.16 0.23 o 4 3 0 2501.69 2556.67 24.18 o 5 3 0 3.63 3.06 0.39 o 6 3 0 56.72 51.15 1.43 o 7 3 0 6.36 7.00 0.68 o 8 3 0 62.88 62.03 1.56 o 9 3 0 28.07 26.49 1.16 o 10 3 0 30.50 32.66 1.34 o 0 4 0 5705.18 5788.59 88.87 o 1 4 0 356.67 315.43 3.22 o 2 4 0 1230.17 1355.96 12.94 o 3 4 0 1518.42 1794.91 17.07 o 4 4 0 84.27 94.34 1.31 o 5 4 0 19.54 17.70 0.64 o 6 4 0 7.62 7.57 0.64 o 7 4 0 3.99 2.97 0.62 o 8 4 0 104.78 103.09 2.07 o 9 4 0 8.64 8.53 0.85 o 10 4 0 2.54 2.61 0.89 o 1 5 0 235.88 236.17 2.53 o 2 5 0 297.36 287.31 3.29 o 3 5 0 970.33 1012.65 9.84 o 4 5 0 687.40 680.58 6.82 o 5 5 0 14.99 17.63 0.82 o 6 5 0 0.18 0.24 0.48 o 7 5 0 203.30 196.39 3.05 o 8 5 0 39.87 40.96 1.50 o 9 5 0 0.00 -0.71 0.68 o 0 6 0 332.03 355.91 5.69 o 1 6 0 12.78 12.10 0.43 o 2 6 0 5231.49 5552.08 52.03 o 3 6 0 11.59 5.99 0.39 o 4 6 0 9.85 11.05 0.80 o 5 6 0 0.03 0.28 0.42 o 6 6 0 516.93 497.34 5.75 o 7 6 0 0.13 0.47 0.82 o 8 6 0 42.82 43.71 1.57 o 9 6 0 2.78 2.79 0.95 o 1 7 0 0.07 0.63 0.28 o 2 7 0 1876.30 1952.83 18.65 o 3 7 0 16.70 15.33 0.56 o 4 7 0 316.57 303.76 3.66 o 5 7 0 3.50 1.29 0.54 o 6 7 0 33.37 32.86 1.28 o 7 7 0 17.43 19.27 1.81 o 8 7 0 30.80 29.04 1.55 o 9 7 0 10.13 12.01 1.24 o 0 8 0 635.56 592.60 13.76 o 1 8 0 266.45 278.62 5.10 o 2 8 0 26.65 23.92 0.78 o 3 8 0 318.52 323.68 3.91 o 4 8 0 2.84 2.86 0.59 o 5 8 0 43.84 36.91 1.33 o 6 8 0 10.34 11.71 0.93 o 7 8 0 10.52 8.70 1.08 o 8 8 0 37.17 38.02 3.61 o 1 9 0 119.07 107.62 1.92 o 2 9 0 300.43 302.66 4.07 o 3 9 0 2.57 1.44 0.57 o 4 9 0 209.31 205.56 3.40 o 5 9 0 8.38 8.85 0.88 o 6 9 0 106.43 98.90 3.24 o 7 9 0 2.85 2.24 0.87 o 8 9 0 26.77 24.61 1.57 o 0 10 0 619.23 620.69 10.75 o 1 10 0 233.12 229.95 3.75 o 2 10 0 346.65 337.12 5.06 o 3 10 0 41.13 36.38 1.33 o 4 10 0 2.02 3.23 0.71 o 5 10 0 5.68 8.35 1.11 o 6 10 0 30.89 32.07 1.93 o 7 10 0 35.15 31.47 1.68 o 1 11 0 8.95 10.12 0.90 o 2 11 0 139.91 130.15 2.92 o 3 11 0 0.87 1.94 0.67 o 4 11 0 34.37 34.71 1.36 o 5 11 0 15.29 12.67 1.16 o 6 11 0 14.46 21.10 1.38 o 0 12 0 723.07 751.03 16.28 o 1 12 0 63.08 64.78 2.08 o 2 12 0 67.63 67.60 2.14 o 3 12 0 7.32 5.68 0.86 o 4 12 0 5.17 4.60 0.81 o 5 12 0 37.64 44.54 1.84 o 1 13 0 53.61 43.52 1.79 o 2 13 0 64.55 67.67 2.21 o 3 13 0 1.49 1.91 0.84 o 4 13 0 21.64 22.26 2.53 o 0 14 0 20.48 17.31 1.91 o 1 14 0 16.40 16.25 1.32 o 2 14 0 76.06 78.59 2.50 o 1 0 1 1.75 2.32 0.28 o 2 0 1 7576.80 7477.93 83.96 o 3 0 1 1282.26 1241.07 12.66 o 4 0 1 728.42 687.62 7.24 o 5 0 1 121.56 101.79 1.48 o 6 0 1 11.20 11.61 0.67 o 7 0 1 3.71 3.21 0.59 o 8 0 1 42.10 35.32 1.23 o 9 0 1 0.00 -0.06 0.59 o 10 0 1 33.91 34.28 1.36 o -10 1 1 19.46 21.71 1.24 o -9 1 1 139.50 141.64 3.44 o -8 1 1 47.23 45.78 1.38 o -7 1 1 52.08 59.10 1.42 o -6 1 1 105.09 92.73 1.88 o -5 1 1 677.12 688.41 8.02 o -4 1 1 946.63 1018.75 9.85 o -3 1 1 36.21 33.92 0.57 o -2 1 1 843.24 815.42 7.48 o -1 1 1 3443.39 3573.50 41.91 o 0 1 1 30.48 45.68 0.61 o 1 1 1 3463.77 3514.27 29.58 o 2 1 1 873.97 850.01 8.49 o 3 1 1 41.34 38.35 0.73 o 4 1 1 953.44 1024.30 10.57 o 5 1 1 678.96 688.55 7.35 o 6 1 1 100.82 88.24 2.06 o 7 1 1 52.56 52.59 1.38 o 8 1 1 50.72 44.86 1.33 o 9 1 1 141.14 141.81 2.63 o 10 1 1 18.94 20.26 1.14 o -10 2 1 16.02 17.71 1.09 o -9 2 1 45.68 44.23 1.44 o -8 2 1 62.87 62.13 1.58 o -7 2 1 23.14 22.59 0.94 o -6 2 1 268.02 261.37 3.97 o -5 2 1 577.21 591.40 5.97 o -4 2 1 689.20 692.10 6.82 o -3 2 1 519.30 518.25 5.12 o -2 2 1 2982.09 3151.64 31.64 o -1 2 1 2019.35 2017.65 22.21 o 0 2 1 1970.77 2008.88 20.24 o 1 2 1 2066.43 2054.69 17.16 o 2 2 1 3002.13 3154.89 27.87 o 3 2 1 523.99 520.15 5.12 o 4 2 1 695.83 692.59 7.32 o 5 2 1 581.12 595.80 6.43 o 6 2 1 270.87 273.13 3.63 o 7 2 1 25.72 25.05 0.96 o 8 2 1 61.55 60.13 1.61 o 9 2 1 46.79 44.64 1.44 o 10 2 1 16.82 16.48 1.13 o -10 3 1 17.75 16.91 1.08 o -9 3 1 21.22 20.53 1.11 o -8 3 1 206.11 214.40 3.30 o -7 3 1 96.00 98.01 1.91 o -6 3 1 133.14 130.58 2.41 o -5 3 1 147.10 141.79 1.76 o -4 3 1 265.69 296.55 3.18 o -3 3 1 287.75 269.32 3.09 o -2 3 1 923.80 976.40 10.94 o -1 3 1 459.15 493.17 5.65 o 0 3 1 3543.93 3642.63 34.18 o 1 3 1 464.83 500.41 4.33 o 2 3 1 937.69 990.27 8.42 o 3 3 1 303.26 281.29 2.74 o 4 3 1 267.88 298.28 3.16 o 5 3 1 142.20 135.64 2.19 o 6 3 1 139.38 134.65 2.54 o 7 3 1 95.08 97.89 1.90 o 8 3 1 201.89 206.24 3.23 o 9 3 1 20.43 19.64 1.03 o 10 3 1 17.82 17.43 1.22 o -10 4 1 20.93 23.00 1.50 o -9 4 1 6.43 6.13 0.82 o -8 4 1 3.55 5.26 0.70 o -7 4 1 62.52 62.66 1.53 o -6 4 1 127.13 129.03 2.18 o -5 4 1 477.95 511.71 6.17 o -4 4 1 437.20 402.45 4.48 o -3 4 1 467.73 464.61 5.04 o -2 4 1 326.13 364.56 4.26 o -1 4 1 578.59 603.51 6.47 o 0 4 1 125.05 145.45 1.61 o 1 4 1 602.59 628.21 5.66 o 2 4 1 314.82 353.20 3.24 o 3 4 1 468.91 465.46 4.44 o 4 4 1 435.83 404.44 3.96 o 5 4 1 477.50 514.19 5.30 o 6 4 1 124.75 129.24 2.14 o 7 4 1 60.43 57.58 1.59 o 8 4 1 3.42 3.71 0.66 o 9 4 1 6.47 5.57 0.91 o 10 4 1 21.20 24.72 2.05 o -9 5 1 10.22 11.56 1.17 o -8 5 1 30.59 27.70 1.23 o -7 5 1 41.89 45.24 1.42 o -6 5 1 231.42 228.57 4.06 o -5 5 1 108.95 95.74 1.66 o -4 5 1 164.81 162.89 2.14 o -3 5 1 1025.50 1146.11 11.77 o -2 5 1 676.70 660.83 7.04 o -1 5 1 779.02 732.31 7.20 o 0 5 1 765.07 783.04 7.61 o 1 5 1 782.19 743.92 7.21 o 2 5 1 678.09 660.94 6.13 o 3 5 1 999.22 1125.84 10.35 o 4 5 1 165.14 161.50 1.88 o 5 5 1 104.96 92.94 1.33 o 6 5 1 227.80 225.84 2.80 o 7 5 1 42.33 43.15 1.20 o 8 5 1 30.67 29.24 1.20 o 9 5 1 9.94 11.26 0.94 o -9 6 1 9.33 10.00 1.36 o -8 6 1 30.51 33.28 1.56 o -7 6 1 50.47 47.74 1.72 o -6 6 1 6.04 7.94 0.77 o -5 6 1 45.65 45.76 1.78 o -4 6 1 412.10 420.74 4.74 o -3 6 1 5.12 6.63 0.42 o -2 6 1 320.65 297.21 3.44 o -1 6 1 435.17 425.05 4.35 o 0 6 1 138.42 116.51 1.54 o 1 6 1 434.00 426.19 4.36 o 2 6 1 309.73 289.44 2.95 o 3 6 1 5.25 6.12 0.38 o 4 6 1 412.23 422.34 4.46 o 5 6 1 45.16 42.31 0.90 o 6 6 1 6.58 9.22 0.69 o 7 6 1 50.43 46.31 1.55 o 8 6 1 30.29 29.89 1.45 o 9 6 1 9.53 11.32 1.19 o -9 7 1 9.06 10.99 1.77 o -8 7 1 4.02 4.68 0.98 o -7 7 1 32.05 29.24 1.48 o -6 7 1 122.49 122.66 3.20 o -5 7 1 29.15 26.88 1.01 o -4 7 1 114.74 117.33 1.69 o -3 7 1 189.19 181.15 2.39 o -2 7 1 4.89 3.64 0.43 o -1 7 1 64.43 59.56 0.98 o 0 7 1 894.91 887.80 8.70 o 1 7 1 65.21 63.69 1.01 o 2 7 1 3.18 2.05 0.36 o 3 7 1 198.18 189.20 2.45 o 4 7 1 114.33 119.45 2.04 o 5 7 1 29.33 27.14 1.15 o 6 7 1 125.15 127.11 2.93 o 7 7 1 31.69 26.67 1.81 o 8 7 1 3.30 2.45 0.86 o 9 7 1 8.62 8.69 1.17 o -8 8 1 2.82 3.74 0.95 o -7 8 1 105.30 107.20 3.20 o -6 8 1 13.56 11.04 0.93 o -5 8 1 3.93 3.59 0.73 o -4 8 1 394.16 412.40 4.92 o -3 8 1 15.74 20.01 0.77 o -2 8 1 54.45 57.28 1.38 o -1 8 1 229.80 221.70 4.83 o 0 8 1 20.47 21.37 0.81 o 1 8 1 233.23 224.79 7.56 o 2 8 1 50.06 53.32 1.02 o 3 8 1 16.55 20.44 1.00 o 4 8 1 402.08 424.21 5.39 o 5 8 1 3.68 4.08 0.76 o 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87.41 85.64 2.07 o -2 11 1 4.14 4.54 0.68 o -1 11 1 193.31 192.06 4.16 o 0 11 1 464.74 449.15 6.48 o 1 11 1 190.78 186.00 3.32 o 2 11 1 4.59 5.24 0.87 o 3 11 1 88.03 86.87 2.11 o 4 11 1 0.40 1.41 0.68 o 5 11 1 25.28 26.54 1.50 o 6 11 1 26.27 29.77 1.55 o -5 12 1 1.22 0.50 0.79 o -4 12 1 60.80 62.63 1.85 o -3 12 1 22.07 22.45 1.20 o -2 12 1 80.83 83.46 2.36 o -1 12 1 64.50 65.77 2.11 o 0 12 1 141.73 146.04 3.27 o 1 12 1 62.49 61.13 2.98 o 2 12 1 77.89 80.85 2.09 o 3 12 1 21.65 23.26 1.38 o 4 12 1 61.38 60.81 2.29 o 5 12 1 1.05 0.90 0.78 o -4 13 1 8.63 10.89 1.15 o -3 13 1 30.33 35.64 1.69 o -2 13 1 17.62 17.56 1.30 o -1 13 1 1.66 0.89 0.81 o 0 13 1 9.51 6.56 0.94 o 1 13 1 1.81 2.02 0.86 o 2 13 1 18.42 17.72 1.28 o 3 13 1 29.51 33.40 1.92 o 4 13 1 8.61 10.38 1.14 o -2 14 1 49.88 51.29 1.99 o -1 14 1 11.22 10.80 1.16 o 0 14 1 1.86 1.46 0.83 o 1 14 1 11.13 11.00 1.17 o 2 14 1 50.05 51.22 2.38 o 0 0 2 5356.86 5404.18 83.32 o 1 0 2 3146.18 3184.23 30.01 o 2 0 2 3911.32 3958.26 40.16 o 3 0 2 1994.49 2059.56 19.46 o 4 0 2 710.85 762.08 7.99 o 5 0 2 820.93 812.72 8.61 o 6 0 2 100.49 94.67 3.89 o 7 0 2 0.99 1.09 0.59 o 8 0 2 55.57 51.68 1.44 o 9 0 2 65.81 62.87 1.68 o 10 0 2 24.62 26.71 1.85 o -10 1 2 0.28 0.98 0.78 o -9 1 2 32.15 36.33 1.32 o -8 1 2 20.31 19.80 0.96 o -7 1 2 400.57 397.82 5.14 o -6 1 2 57.86 55.73 1.32 o -5 1 2 159.04 145.43 1.96 o -4 1 2 105.56 86.06 1.30 o -3 1 2 512.86 520.70 4.83 o -2 1 2 4697.78 4698.31 49.37 o -1 1 2 2256.96 2261.10 20.36 o 0 1 2 86.98 70.78 0.84 o 1 1 2 2343.61 2348.11 23.12 o 2 1 2 4654.80 4696.69 43.92 o 3 1 2 511.33 519.86 5.51 o 4 1 2 111.81 93.53 1.31 o 5 1 2 161.16 150.34 1.83 o 6 1 2 57.17 57.13 1.32 o 7 1 2 398.60 386.21 6.42 o 8 1 2 20.64 18.78 0.95 o 9 1 2 33.01 38.18 1.32 o 10 1 2 0.23 0.61 0.82 o -10 2 2 15.63 16.14 1.26 o -9 2 2 20.73 19.43 1.07 o -8 2 2 60.00 50.73 1.43 o -7 2 2 88.08 81.42 1.72 o -6 2 2 259.27 245.62 3.78 o -5 2 2 43.41 46.13 0.86 o -4 2 2 45.35 58.30 0.82 o -3 2 2 813.55 786.58 7.56 o -2 2 2 2626.89 2609.36 28.53 o -1 2 2 2439.85 2494.73 27.11 o 0 2 2 7278.07 7038.53 91.37 o 1 2 2 2403.09 2489.75 22.04 o 2 2 2 2633.36 2627.27 22.00 o 3 2 2 806.26 776.72 7.60 o 4 2 2 44.24 56.15 1.29 o 5 2 2 49.10 51.50 1.00 o 6 2 2 261.15 257.59 3.47 o 7 2 2 89.44 81.63 1.75 o 8 2 2 61.77 53.86 1.46 o 9 2 2 20.29 20.60 1.06 o 10 2 2 15.78 16.27 1.36 o -10 3 2 12.19 13.06 1.28 o -9 3 2 6.12 8.50 0.92 o -8 3 2 62.05 57.64 2.03 o -7 3 2 243.41 231.92 3.46 o -6 3 2 205.51 204.95 3.02 o -5 3 2 19.91 19.18 0.62 o -4 3 2 111.36 119.78 1.53 o -3 3 2 468.38 493.21 5.33 o -2 3 2 2093.77 2189.11 23.97 o -1 3 2 7734.72 7693.98 83.90 o 0 3 2 1404.66 1375.83 13.07 o 1 3 2 7705.16 7810.00 68.32 o 2 3 2 2116.40 2191.01 18.45 o 3 3 2 475.71 500.46 4.69 o 4 3 2 114.92 124.29 1.57 o 5 3 2 20.40 18.66 0.82 o 6 3 2 203.56 208.05 2.98 o 7 3 2 246.32 236.42 3.43 o 8 3 2 62.78 60.80 1.60 o 9 3 2 5.57 8.44 0.94 o 10 3 2 11.77 8.27 1.04 o -10 4 2 1.65 4.17 1.05 o -9 4 2 33.20 33.67 1.61 o -8 4 2 23.08 22.49 1.13 o -7 4 2 30.94 25.53 1.10 o -6 4 2 296.63 292.92 6.74 o -5 4 2 495.00 467.57 5.23 o -4 4 2 58.87 63.38 1.10 o -3 4 2 1712.70 1886.57 20.85 o -2 4 2 431.92 481.00 5.66 o -1 4 2 592.05 616.78 7.14 o 0 4 2 377.43 403.00 4.35 o 1 4 2 608.07 632.60 5.77 o 2 4 2 438.17 488.12 4.32 o 3 4 2 1718.67 1893.23 16.05 o 4 4 2 59.35 64.84 0.99 o 5 4 2 492.52 466.71 5.24 o 6 4 2 292.01 298.71 3.71 o 7 4 2 30.37 24.28 0.93 o 8 4 2 22.84 24.67 1.09 o 9 4 2 33.78 33.47 1.33 o 10 4 2 1.70 0.94 0.84 o -9 5 2 18.78 19.86 1.34 o -8 5 2 7.55 7.12 0.85 o -7 5 2 39.03 41.32 1.39 o -6 5 2 36.18 29.76 1.15 o -5 5 2 41.59 37.89 1.25 o -4 5 2 81.26 74.27 1.28 o -3 5 2 148.07 152.26 2.40 o -2 5 2 125.10 119.25 1.81 o -1 5 2 574.28 547.41 5.82 o 0 5 2 1201.96 1237.03 12.73 o 1 5 2 558.78 537.18 5.75 o 2 5 2 128.74 128.01 1.35 o 3 5 2 145.40 151.62 1.63 o 4 5 2 84.26 77.86 1.12 o 5 5 2 42.82 37.22 0.83 o 6 5 2 35.30 30.97 1.00 o 7 5 2 36.78 36.93 1.26 o 8 5 2 7.28 6.25 0.76 o 9 5 2 19.15 18.48 1.73 o -9 6 2 13.04 12.58 1.47 o 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