#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230327.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_2230327_Fobs loop_ _publ_author_name 'Naicker, Tricia' 'Govender, Thavendran' 'Kruger, Hendrik. G.' 'Maguire, Glenn. E. M.' _publ_section_title ; (1S,3S)-Methyl 2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate ; _journal_coeditor_code GW2101 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1403 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.986 _cell_angle_gamma 90.000 _cell_length_a 9.7797 _cell_length_b 5.4646 _cell_length_c 20.6959 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.7470 _cod_data_source_file gw2101Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tricia18 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.99 _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' 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 0 739.27 703.04 6.03 o 2 0 0 1739.54 1660.05 13.95 o 3 0 0 1297.78 1272.98 12.86 o 4 0 0 707.02 703.77 6.36 o 5 0 0 104.42 116.97 1.42 o 6 0 0 59.07 68.41 1.12 o 7 0 0 89.74 105.65 1.50 o 8 0 0 0.12 -0.51 0.51 o 9 0 0 72.58 68.28 1.36 o 10 0 0 40.35 38.12 1.41 o 11 0 0 0.72 0.29 0.99 o 12 0 0 58.68 64.85 2.26 o 1 1 0 6393.75 6204.40 47.14 o 2 1 0 1220.04 1161.53 7.28 o 3 1 0 1149.77 1161.76 6.67 o 4 1 0 964.48 1022.41 6.57 o 5 1 0 80.10 99.67 1.08 o 6 1 0 18.40 18.32 0.67 o 7 1 0 31.82 29.36 0.65 o 8 1 0 78.77 80.24 1.06 o 9 1 0 103.31 93.14 1.29 o 10 1 0 285.89 274.38 2.74 o 11 1 0 48.72 48.11 1.14 o 12 1 0 23.93 25.52 1.00 o 0 2 0 195.85 196.54 2.11 o 1 2 0 710.66 722.56 6.53 o 2 2 0 169.67 189.96 1.44 o 3 2 0 1392.56 1505.89 10.51 o 4 2 0 445.86 483.09 3.66 o 5 2 0 126.23 127.69 1.21 o 6 2 0 226.44 225.90 1.99 o 7 2 0 28.29 26.75 0.71 o 8 2 0 134.93 128.30 1.52 o 9 2 0 62.77 53.29 1.50 o 10 2 0 12.29 13.63 0.71 o 11 2 0 70.42 67.89 1.36 o 12 2 0 9.63 12.24 0.83 o 1 3 0 101.29 107.76 1.79 o 2 3 0 157.84 177.34 1.89 o 3 3 0 361.55 371.82 3.80 o 4 3 0 99.98 116.99 1.33 o 5 3 0 58.67 60.27 0.76 o 6 3 0 9.18 8.51 0.48 o 7 3 0 30.62 26.34 0.74 o 8 3 0 108.47 92.39 1.33 o 9 3 0 24.82 22.77 0.89 o 10 3 0 28.28 29.78 1.04 o 11 3 0 10.42 9.79 0.84 o 0 4 0 271.30 270.52 9.17 o 1 4 0 29.65 28.79 0.70 o 2 4 0 99.13 98.49 1.46 o 3 4 0 112.86 110.36 1.13 o 4 4 0 28.19 27.51 0.70 o 5 4 0 7.51 7.95 0.54 o 6 4 0 2.74 2.69 0.52 o 7 4 0 9.78 9.76 0.62 o 8 4 0 1.84 2.83 0.67 o 9 4 0 5.14 4.79 0.77 o 10 4 0 34.81 33.01 1.12 o 1 5 0 51.14 53.55 2.07 o 2 5 0 349.97 335.57 6.58 o 3 5 0 16.42 17.48 1.06 o 4 5 0 12.97 13.61 1.19 o 5 5 0 0.34 0.28 0.70 o 6 5 0 30.88 30.25 0.96 o 7 5 0 0.04 -0.13 0.75 o 8 5 0 2.76 2.53 0.88 o 9 5 0 13.24 14.25 1.29 o 0 6 0 197.71 188.83 6.69 o 1 6 0 64.84 67.84 1.84 o 2 6 0 24.76 23.33 1.14 o 3 6 0 74.65 72.25 1.67 o 4 6 0 2.02 2.87 0.92 o 5 6 0 3.63 2.73 0.92 o 6 6 0 11.31 11.44 1.08 o 7 6 0 1.29 1.18 1.19 o 1 7 0 11.73 12.48 1.42 o 2 7 0 0.86 0.80 1.28 o 3 7 0 3.40 3.29 1.29 o -13 0 1 9.65 8.27 1.22 o -12 0 1 130.51 126.67 5.63 o -11 0 1 137.80 139.37 2.89 o -10 0 1 53.00 48.35 1.52 o -9 0 1 8.05 7.24 0.65 o -8 0 1 10.87 11.62 0.67 o -7 0 1 37.83 39.97 0.94 o -6 0 1 28.13 33.14 0.82 o -5 0 1 417.08 432.83 3.99 o -4 0 1 837.66 816.00 7.07 o -3 0 1 216.13 215.70 2.29 o -2 0 1 47.67 48.73 1.95 o -1 0 1 179.10 163.98 1.67 o 1 0 1 781.59 743.94 7.11 o 2 0 1 4759.97 4516.27 38.08 o 3 0 1 16.95 20.47 0.54 o 4 0 1 53.56 61.22 0.92 o 5 0 1 717.64 707.74 6.27 o 6 0 1 444.46 457.31 4.30 o 7 0 1 13.70 10.97 0.60 o 8 0 1 3.33 2.37 0.58 o 9 0 1 182.22 173.12 2.51 o 10 0 1 117.57 116.96 3.80 o 11 0 1 10.53 12.98 1.13 o 12 0 1 12.05 10.55 1.38 o -12 1 1 7.95 8.34 0.80 o -11 1 1 6.06 6.00 0.86 o -10 1 1 59.15 55.28 1.11 o -9 1 1 10.68 10.72 0.55 o -8 1 1 77.57 76.40 0.99 o -7 1 1 81.01 90.37 0.99 o -6 1 1 25.30 22.83 0.51 o -5 1 1 33.12 37.43 0.58 o -4 1 1 582.83 593.64 3.55 o -3 1 1 356.07 324.42 1.93 o -2 1 1 2506.93 2446.67 13.25 o -1 1 1 3453.29 3322.63 20.82 o 0 1 1 5205.74 5001.16 32.29 o 1 1 1 2073.10 2102.74 16.20 o 2 1 1 878.73 912.59 6.99 o 3 1 1 798.74 820.50 6.14 o 4 1 1 676.42 696.28 4.56 o 5 1 1 312.15 317.20 2.62 o 6 1 1 100.53 106.87 1.56 o 7 1 1 184.02 173.89 1.67 o 8 1 1 64.42 63.87 0.98 o 9 1 1 92.76 87.05 1.26 o 10 1 1 114.46 111.08 1.72 o 11 1 1 1.88 1.04 0.59 o 12 1 1 105.66 110.37 2.04 o -12 2 1 49.72 52.45 1.29 o -11 2 1 53.14 54.36 1.16 o -10 2 1 45.93 43.82 1.00 o -9 2 1 271.63 247.35 2.56 o -8 2 1 8.56 9.52 0.59 o -7 2 1 202.74 182.74 2.23 o -6 2 1 184.93 186.52 1.73 o -5 2 1 14.38 15.21 0.47 o -4 2 1 190.40 204.33 1.91 o -3 2 1 221.99 214.52 1.41 o -2 2 1 485.15 519.75 3.44 o -1 2 1 285.00 285.86 2.95 o 0 2 1 425.58 424.96 3.95 o 1 2 1 34.05 36.50 0.48 o 2 2 1 318.59 335.01 3.22 o 3 2 1 987.97 1044.30 11.64 o 4 2 1 154.64 160.96 1.63 o 5 2 1 56.50 59.48 0.86 o 6 2 1 126.00 124.65 1.35 o 7 2 1 131.15 129.09 1.45 o 8 2 1 226.73 208.09 2.10 o 9 2 1 123.49 109.41 1.48 o 10 2 1 12.47 12.66 0.72 o 11 2 1 50.75 48.56 1.22 o 12 2 1 20.14 19.00 1.35 o -11 3 1 46.70 43.70 1.18 o -10 3 1 13.27 11.42 0.77 o -9 3 1 160.08 160.48 3.03 o -8 3 1 33.71 34.02 0.91 o -7 3 1 249.65 235.08 2.16 o -6 3 1 144.32 137.08 2.09 o -5 3 1 5.83 6.78 0.43 o -4 3 1 14.98 14.36 0.45 o -3 3 1 120.56 134.62 1.45 o -2 3 1 183.71 213.49 2.45 o -1 3 1 118.49 125.47 1.40 o 0 3 1 34.45 38.96 0.60 o 1 3 1 110.73 112.01 1.92 o 2 3 1 297.96 320.16 4.52 o 3 3 1 99.71 96.98 1.14 o 4 3 1 10.13 13.99 0.44 o 5 3 1 57.85 51.86 0.72 o 6 3 1 127.71 125.81 1.27 o 7 3 1 10.25 9.40 0.60 o 8 3 1 206.89 180.99 2.75 o 9 3 1 5.46 5.73 0.68 o 10 3 1 33.44 33.37 1.08 o 11 3 1 24.23 21.18 0.96 o -10 4 1 2.66 2.13 0.73 o -9 4 1 10.32 12.51 0.95 o -8 4 1 133.55 122.39 1.71 o -7 4 1 37.26 34.34 0.85 o -6 4 1 23.51 20.24 0.72 o -5 4 1 9.59 8.61 0.54 o -4 4 1 21.25 18.30 0.68 o -3 4 1 149.54 142.99 2.56 o -2 4 1 131.95 128.12 2.91 o -1 4 1 56.49 48.72 1.31 o 0 4 1 61.99 57.29 1.30 o 1 4 1 95.08 98.58 1.50 o 2 4 1 68.89 65.25 1.51 o 3 4 1 18.25 17.36 0.58 o 4 4 1 54.65 58.48 0.94 o 5 4 1 34.94 35.67 0.82 o 6 4 1 18.83 22.63 0.75 o 7 4 1 19.68 18.88 0.77 o 8 4 1 19.64 21.05 0.89 o 9 4 1 61.54 60.48 1.47 o 10 4 1 20.17 18.80 1.00 o -9 5 1 7.95 7.05 1.42 o -8 5 1 6.96 9.96 1.06 o -7 5 1 7.73 7.80 1.06 o -6 5 1 27.97 27.80 1.07 o -5 5 1 0.36 -0.39 0.72 o -4 5 1 34.35 31.35 1.03 o -3 5 1 230.66 232.27 3.83 o -2 5 1 66.44 68.28 1.62 o -1 5 1 180.45 179.52 2.35 o 0 5 1 12.24 13.53 0.90 o 1 5 1 147.93 152.66 1.83 o 2 5 1 112.52 111.46 2.35 o 3 5 1 6.43 7.56 0.81 o 4 5 1 96.65 95.02 1.49 o 5 5 1 0.17 -0.54 0.54 o 6 5 1 13.20 13.46 0.72 o 7 5 1 20.56 22.07 0.87 o 8 5 1 36.87 40.20 2.60 o 9 5 1 19.53 20.68 1.22 o -7 6 1 8.78 11.87 1.28 o -6 6 1 16.41 17.69 1.62 o -5 6 1 0.05 -0.90 0.90 o -4 6 1 12.78 14.50 1.26 o -3 6 1 24.32 25.85 1.17 o -2 6 1 3.67 3.50 0.91 o -1 6 1 126.80 119.94 2.52 o 0 6 1 32.90 33.76 1.29 o 1 6 1 182.99 187.16 3.06 o 2 6 1 16.14 13.85 0.88 o 3 6 1 27.75 28.77 1.12 o 4 6 1 0.27 -0.87 0.87 o 5 6 1 2.28 3.03 0.94 o 6 6 1 5.41 7.56 1.03 o 7 6 1 10.47 10.23 1.18 o -3 7 1 20.50 20.45 1.16 o -2 7 1 19.22 17.04 1.50 o -1 7 1 13.54 15.01 1.50 o 0 7 1 43.89 47.60 1.85 o 1 7 1 5.43 4.28 1.32 o 2 7 1 3.76 2.51 1.24 o 3 7 1 15.61 14.86 1.42 o -13 0 2 0.00 -0.29 1.08 o -12 0 2 0.69 -0.62 0.95 o -11 0 2 208.28 204.07 3.61 o -10 0 2 1.81 1.33 0.80 o -9 0 2 5.41 6.17 1.08 o -8 0 2 8.82 10.15 0.61 o -7 0 2 0.42 1.95 0.52 o -6 0 2 479.80 489.72 5.05 o -5 0 2 765.57 796.00 6.97 o -4 0 2 569.10 521.36 4.67 o -3 0 2 900.65 863.38 9.48 o -2 0 2 1720.64 1674.02 22.12 o -1 0 2 3812.81 3641.92 31.05 o 0 0 2 1429.03 1387.70 9.04 o 1 0 2 496.05 488.18 4.68 o 2 0 2 2610.29 2509.98 23.59 o 3 0 2 80.33 78.38 0.99 o 4 0 2 69.82 55.45 0.99 o 5 0 2 202.76 227.67 3.28 o 6 0 2 234.79 233.99 2.47 o 7 0 2 1.04 0.68 0.48 o 8 0 2 0.09 -0.27 0.53 o 9 0 2 0.41 0.33 0.63 o 10 0 2 53.41 50.79 1.56 o 11 0 2 63.58 68.12 4.28 o 12 0 2 54.79 54.49 2.64 o -12 1 2 2.18 1.14 0.69 o -11 1 2 44.76 41.36 1.40 o -10 1 2 95.01 93.61 1.38 o -9 1 2 18.08 17.41 0.60 o -8 1 2 25.76 25.78 0.65 o -7 1 2 80.79 82.74 0.94 o -6 1 2 116.81 123.42 1.11 o -5 1 2 686.61 704.19 4.44 o -4 1 2 15.82 20.48 0.39 o -3 1 2 1087.80 1097.30 7.12 o -2 1 2 9602.85 9172.32 47.94 o -1 1 2 4225.14 4250.39 32.11 o 0 1 2 860.64 852.58 6.04 o 1 1 2 517.61 522.40 4.49 o 2 1 2 784.37 769.31 5.00 o 3 1 2 732.43 752.77 5.17 o 4 1 2 215.09 241.74 2.22 o 5 1 2 190.03 197.56 1.68 o 6 1 2 2.98 1.95 0.36 o 7 1 2 19.78 19.66 0.55 o 8 1 2 46.84 45.03 0.85 o 9 1 2 66.06 63.12 1.18 o 10 1 2 64.99 63.91 1.56 o 11 1 2 21.02 20.20 0.80 o 12 1 2 23.46 22.74 1.29 o -12 2 2 8.90 10.24 0.78 o -11 2 2 17.90 17.18 0.78 o -10 2 2 49.04 49.22 1.24 o -9 2 2 17.74 16.39 0.72 o -8 2 2 3.82 3.15 0.53 o -7 2 2 39.42 34.57 0.80 o -6 2 2 17.66 17.21 0.49 o -5 2 2 4.61 6.25 0.34 o -4 2 2 243.64 265.97 1.65 o -3 2 2 367.28 391.46 2.71 o -2 2 2 1056.17 1135.17 10.45 o -1 2 2 105.82 106.09 1.43 o 0 2 2 154.89 159.21 1.65 o 1 2 2 250.21 270.05 2.89 o 2 2 2 58.53 61.11 0.71 o 3 2 2 1411.11 1511.93 13.42 o 4 2 2 69.97 73.53 0.72 o 5 2 2 388.07 396.66 2.71 o 6 2 2 34.83 35.38 0.71 o 7 2 2 99.17 92.01 1.22 o 8 2 2 228.46 208.03 2.68 o 9 2 2 8.23 6.32 0.64 o 10 2 2 53.11 52.84 1.21 o 11 2 2 28.09 28.67 0.92 o 12 2 2 6.56 8.34 0.84 o -11 3 2 28.68 28.91 1.02 o -10 3 2 66.33 61.01 1.51 o -9 3 2 12.92 13.16 0.68 o -8 3 2 51.82 46.29 0.94 o -7 3 2 147.56 129.13 1.44 o -6 3 2 5.24 6.50 0.46 o -5 3 2 64.12 68.99 0.83 o -4 3 2 488.94 513.15 3.11 o -3 3 2 330.64 373.46 3.30 o -2 3 2 20.07 27.92 0.56 o -1 3 2 440.56 450.00 6.69 o 0 3 2 144.43 156.77 2.66 o 1 3 2 319.37 327.22 5.37 o 2 3 2 780.77 847.96 12.07 o 3 3 2 202.05 221.57 3.18 o 4 3 2 10.00 10.83 0.42 o 5 3 2 100.99 96.86 1.30 o 6 3 2 57.82 54.62 1.42 o 7 3 2 17.48 11.86 0.65 o 8 3 2 11.74 14.46 0.72 o 9 3 2 19.94 20.29 0.81 o 10 3 2 23.32 22.43 0.92 o 11 3 2 7.29 7.13 0.76 o -10 4 2 8.29 9.23 0.84 o -9 4 2 23.96 23.49 1.06 o -8 4 2 25.49 21.88 0.72 o -7 4 2 25.92 24.07 0.73 o -6 4 2 10.12 8.54 0.57 o -5 4 2 261.87 265.83 2.62 o -4 4 2 97.97 91.25 1.69 o -3 4 2 75.98 78.39 1.37 o -2 4 2 7.45 7.41 0.55 o -1 4 2 142.07 142.63 2.31 o 0 4 2 0.27 0.41 0.37 o 1 4 2 235.51 235.32 4.22 o 2 4 2 147.72 152.09 2.82 o 3 4 2 108.83 111.19 1.62 o 4 4 2 132.98 119.98 1.64 o 5 4 2 14.82 11.72 0.63 o 6 4 2 6.40 2.68 0.61 o 7 4 2 32.42 35.33 1.26 o 8 4 2 71.99 66.89 1.35 o 9 4 2 55.61 51.46 1.32 o 10 4 2 6.05 5.58 0.86 o -9 5 2 16.28 18.29 1.70 o -8 5 2 3.82 6.62 1.03 o -7 5 2 17.86 18.82 1.13 o -6 5 2 13.30 12.17 0.90 o -5 5 2 40.62 41.29 1.19 o -4 5 2 30.78 32.73 1.08 o -3 5 2 114.33 105.24 2.12 o -2 5 2 321.07 312.17 4.14 o -1 5 2 374.93 375.99 4.07 o 0 5 2 290.74 283.06 4.09 o 1 5 2 207.50 207.68 2.76 o 2 5 2 43.93 42.18 1.21 o 3 5 2 9.33 8.90 0.67 o 4 5 2 14.09 13.19 0.72 o 5 5 2 5.98 6.14 0.64 o 6 5 2 20.03 18.28 0.78 o 7 5 2 27.23 26.60 1.05 o 8 5 2 1.85 1.47 0.87 o 9 5 2 4.56 3.44 0.88 o -7 6 2 3.20 2.25 1.46 o -6 6 2 10.95 10.42 1.01 o -5 6 2 1.72 1.35 0.95 o -4 6 2 51.07 52.29 1.58 o -3 6 2 93.92 98.12 1.93 o -2 6 2 14.67 13.93 1.03 o -1 6 2 29.98 26.29 1.31 o 0 6 2 83.88 80.49 1.76 o 1 6 2 167.74 165.16 2.39 o 2 6 2 1.76 0.47 0.78 o 3 6 2 28.68 28.34 1.20 o 4 6 2 35.19 34.01 1.24 o 5 6 2 29.20 30.27 1.25 o 6 6 2 2.85 0.96 0.93 o 7 6 2 2.35 1.56 1.39 o -3 7 2 7.96 9.71 1.13 o -2 7 2 1.09 2.43 0.98 o -1 7 2 34.71 41.04 1.77 o 0 7 2 4.15 3.47 1.29 o 1 7 2 12.91 14.41 1.44 o 2 7 2 7.07 8.12 1.35 o 3 7 2 26.35 24.64 1.58 o -13 0 3 29.89 28.40 3.22 o -12 0 3 1.42 -0.78 0.98 o -11 0 3 6.31 4.76 0.90 o -10 0 3 102.16 105.27 5.02 o -9 0 3 74.82 72.16 1.61 o -8 0 3 8.15 7.84 0.75 o -7 0 3 4.19 3.58 0.48 o -6 0 3 146.55 141.20 2.46 o -5 0 3 9.48 5.62 0.55 o -4 0 3 352.05 340.45 3.15 o -3 0 3 441.83 441.01 5.06 o -2 0 3 5562.87 5383.32 35.97 o -1 0 3 1311.46 1286.61 8.68 o 0 0 3 153.72 158.69 1.16 o 1 0 3 2733.80 2729.22 23.22 o 2 0 3 4158.46 3997.85 39.81 o 3 0 3 1018.23 1047.71 10.01 o 4 0 3 1574.25 1561.91 14.82 o 5 0 3 235.64 227.64 2.36 o 6 0 3 87.68 82.02 1.27 o 7 0 3 14.31 17.01 0.73 o 8 0 3 0.02 -0.59 0.59 o 9 0 3 97.93 93.38 2.14 o 10 0 3 248.22 240.06 3.74 o 11 0 3 24.61 25.61 2.18 o 12 0 3 12.09 10.69 1.40 o -12 1 3 38.47 37.70 1.76 o -11 1 3 29.38 30.50 1.01 o -10 1 3 38.01 32.75 1.10 o -9 1 3 36.21 33.85 0.80 o -8 1 3 71.77 69.48 1.01 o -7 1 3 97.65 93.97 1.10 o -6 1 3 360.62 351.66 2.78 o -5 1 3 164.82 172.14 1.36 o -4 1 3 93.20 82.34 0.76 o -3 1 3 256.23 255.53 1.52 o -2 1 3 640.78 618.58 3.82 o -1 1 3 197.73 209.88 1.54 o 0 1 3 1602.92 1542.02 10.84 o 1 1 3 697.58 694.20 5.77 o 2 1 3 363.40 363.70 2.59 o 3 1 3 676.19 667.75 4.38 o 4 1 3 281.60 310.49 2.36 o 5 1 3 200.54 206.80 1.75 o 6 1 3 80.84 79.64 1.00 o 7 1 3 105.11 102.62 1.21 o 8 1 3 61.88 59.96 0.96 o 9 1 3 145.51 143.79 2.06 o 10 1 3 60.40 60.02 1.21 o 11 1 3 43.95 43.76 1.88 o 12 1 3 0.79 0.56 0.72 o -12 2 3 12.82 13.52 0.81 o -11 2 3 4.15 3.04 0.65 o -10 2 3 23.33 21.66 0.90 o -9 2 3 65.44 63.15 1.24 o -8 2 3 46.07 47.69 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