#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181083 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/63/2216326.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_2216326_Fobs loop_ _publ_author_name 'Baumer, Vyacheslav N.' 'Kovalenko, Svitlana S.' 'Silin, Olexiy V.' 'Kovalenko, Segriy M.' _publ_section_title ; 5-(3,4-Dimethylphenylsulfonyl)-8-methoxy-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3-benzoxazocin-4-one ; _journal_coeditor_code BT2625 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4845 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.769 _cell_angle_beta 106.224 _cell_angle_gamma 98.356 _cell_length_a 8.0770 _cell_length_b 11.1530 _cell_length_c 11.7243 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8237 _cod_data_source_file bt2625Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 31 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.67 _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' 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 26.38 36.30 5.99 o 2 0 0 1613.82 1595.42 93.88 o 3 0 0 3.18 1.67 5.93 o 4 0 0 2927.39 3006.49 39.44 o 5 0 0 293.68 298.90 8.47 o 6 0 0 20.61 34.98 9.40 o 7 0 0 148.23 150.12 16.16 o 8 0 0 0.45 34.29 31.94 o 9 0 0 9.72 54.55 26.66 o -9 1 0 0.84 0.00 30.05 o -8 1 0 17.10 0.00 30.53 o -7 1 0 146.51 146.19 19.42 o -6 1 0 260.52 267.04 11.60 o -5 1 0 137.60 135.46 8.20 o -4 1 0 6.60 9.61 5.09 o -3 1 0 707.72 684.18 14.48 o -2 1 0 736.56 746.46 43.45 o -1 1 0 5296.10 5011.87 54.15 o 0 1 0 1173.34 1200.59 59.08 o 1 1 0 5404.73 5780.95 131.39 o 2 1 0 153.51 145.09 9.06 o 3 1 0 345.04 343.08 11.52 o 4 1 0 1172.83 1178.93 56.93 o 5 1 0 62.67 67.94 10.37 o 6 1 0 71.92 72.66 7.35 o 7 1 0 15.28 50.59 33.64 o -9 2 0 0.23 18.47 27.79 o -8 2 0 31.50 3.58 34.01 o -7 2 0 8.60 6.50 28.26 o -6 2 0 142.73 153.36 9.80 o -5 2 0 351.84 340.20 12.17 o -4 2 0 734.21 765.45 17.11 o -3 2 0 203.56 213.85 8.02 o -2 2 0 67.35 65.42 7.54 o -1 2 0 1848.13 1909.80 69.72 o 0 2 0 4484.37 4806.12 109.18 o 1 2 0 18.60 21.01 6.97 o 2 2 0 743.08 755.49 42.53 o 3 2 0 775.82 812.24 18.45 o 4 2 0 77.43 77.00 7.16 o 5 2 0 13.94 3.86 30.72 o 6 2 0 69.11 70.86 7.44 o 7 2 0 18.77 42.21 39.01 o -9 3 0 10.70 33.16 31.00 o -8 3 0 0.30 0.00 33.92 o -7 3 0 85.20 87.64 10.55 o -6 3 0 24.15 0.00 25.44 o -5 3 0 49.35 50.32 23.84 o -4 3 0 39.36 49.66 6.97 o -3 3 0 335.73 315.56 10.57 o -2 3 0 23.38 21.86 7.26 o -1 3 0 287.93 288.55 10.67 o 0 3 0 3759.48 3915.57 97.19 o 1 3 0 47.57 46.18 8.39 o 2 3 0 40.21 46.18 8.67 o 3 3 0 0.38 4.80 7.91 o 4 3 0 356.10 381.92 14.44 o 5 3 0 128.47 145.91 12.63 o 6 3 0 12.09 0.00 11.68 o 7 3 0 123.03 120.35 16.78 o -9 4 0 22.47 21.20 7.35 o -8 4 0 46.90 46.17 7.54 o -7 4 0 42.65 33.07 9.71 o -6 4 0 148.21 161.94 11.03 o -5 4 0 17.00 16.96 8.20 o -4 4 0 366.49 361.22 12.36 o -3 4 0 171.10 190.01 8.96 o -2 4 0 7.47 9.61 6.78 o -1 4 0 929.09 932.09 49.87 o 0 4 0 264.30 283.34 11.89 o 1 4 0 1634.40 1668.51 29.31 o 2 4 0 3.27 0.00 8.48 o 3 4 0 1098.52 1130.95 23.86 o 4 4 0 32.07 42.12 10.84 o 5 4 0 235.61 225.53 15.18 o 6 4 0 95.99 90.38 13.29 o 7 4 0 24.53 82.16 37.69 o 8 4 0 7.12 15.83 43.90 o -9 5 0 8.00 16.68 42.11 o -8 5 0 9.98 59.45 27.98 o -7 5 0 0.02 42.40 32.13 o -6 5 0 563.86 540.60 17.74 o -5 5 0 2.45 17.62 26.10 o -4 5 0 4.65 14.13 8.01 o -3 5 0 150.68 155.09 19.33 o -2 5 0 354.99 353.76 12.55 o -1 5 0 163.73 160.50 20.75 o 0 5 0 59.16 60.69 7.35 o 1 5 0 345.56 342.59 12.84 o 2 5 0 505.30 516.52 34.94 o 3 5 0 145.28 138.01 11.97 o 4 5 0 577.44 593.96 19.35 o 5 5 0 136.95 133.56 14.70 o 6 5 0 72.21 68.60 13.57 o 7 5 0 1.85 0.00 39.38 o -9 6 0 3.12 0.00 28.08 o -8 6 0 27.49 0.00 38.16 o -7 6 0 15.58 50.78 36.27 o -6 6 0 0.03 6.03 31.28 o -5 6 0 52.12 40.90 10.08 o -4 6 0 2.02 0.00 9.23 o -3 6 0 11.30 11.68 8.86 o -2 6 0 0.73 10.36 8.29 o -1 6 0 235.80 236.27 11.41 o 0 6 0 53.75 53.24 9.99 o 1 6 0 467.24 471.36 16.33 o 2 6 0 122.69 121.22 17.91 o 3 6 0 29.53 29.12 11.87 o 4 6 0 8.30 8.48 7.73 o 5 6 0 161.46 146.85 14.42 o 6 6 0 16.02 31.85 13.28 o 7 6 0 7.70 0.00 43.43 o -8 7 0 81.02 99.41 12.82 o -7 7 0 47.87 27.04 11.50 o -6 7 0 8.03 0.00 32.79 o -5 7 0 28.79 28.64 10.65 o -4 7 0 0.68 0.00 10.27 o -3 7 0 8.91 9.04 7.35 o -2 7 0 321.69 324.60 13.77 o -1 7 0 79.11 93.96 11.40 o 0 7 0 16.72 11.31 10.84 o 1 7 0 75.80 79.16 12.63 o 2 7 0 28.51 20.26 11.78 o 3 7 0 40.72 24.31 12.25 o 4 7 0 113.95 127.14 14.33 o 5 7 0 70.68 83.21 14.32 o 6 7 0 5.55 0.00 43.06 o 7 7 0 7.20 0.00 46.45 o -8 8 0 13.35 16.30 39.01 o -7 8 0 13.89 32.22 29.96 o -6 8 0 12.42 0.00 35.24 o -5 8 0 0.07 0.00 10.55 o -4 8 0 4.71 7.07 10.83 o -3 8 0 371.96 354.03 15.85 o -2 8 0 53.42 47.96 11.87 o -1 8 0 66.25 47.12 13.00 o 0 8 0 15.01 28.83 12.06 o 1 8 0 123.19 135.25 14.23 o 2 8 0 52.72 32.51 12.72 o 3 8 0 1.62 0.00 36.93 o 4 8 0 33.11 23.84 13.76 o 5 8 0 13.15 11.40 46.45 o 6 8 0 5.27 15.26 47.96 o -8 9 0 45.36 95.92 37.69 o -7 9 0 5.22 58.32 35.71 o -6 9 0 7.57 81.31 42.30 o -5 9 0 33.85 28.17 12.25 o -4 9 0 54.09 59.93 11.78 o -3 9 0 38.33 39.48 7.73 o -2 9 0 42.61 28.36 12.06 o -1 9 0 17.12 25.63 13.57 o 0 9 0 74.49 59.84 14.04 o 1 9 0 41.27 36.47 13.76 o 2 9 0 1.06 7.91 12.62 o 3 9 0 9.48 12.53 12.81 o 4 9 0 17.90 41.17 43.06 o 5 9 0 6.62 72.26 48.52 o -7 10 0 4.58 22.33 36.56 o -6 10 0 3.17 0.00 33.45 o -5 10 0 9.14 33.82 36.84 o -4 10 0 19.76 0.09 11.49 o -3 10 0 9.09 11.12 11.21 o -2 10 0 43.19 68.12 41.55 o -1 10 0 464.47 490.48 20.47 o 0 10 0 35.67 52.29 13.95 o 1 10 0 9.99 45.60 46.35 o 2 10 0 10.00 21.67 13.94 o 3 10 0 66.42 18.00 44.66 o 4 10 0 16.02 0.00 44.28 o -6 11 0 0.51 3.49 37.21 o -5 11 0 5.32 0.00 37.21 o -4 11 0 12.32 5.75 12.34 o -3 11 0 4.38 34.48 33.92 o -2 11 0 30.36 17.62 13.10 o -1 11 0 51.90 25.16 15.26 o 0 11 0 25.40 0.00 41.65 o 1 11 0 18.32 31.85 14.13 o 2 11 0 0.01 19.69 49.18 o 3 11 0 19.50 16.87 45.88 o 4 11 0 22.37 57.38 47.67 o -5 12 0 0.39 0.00 12.91 o -4 12 0 2.57 24.21 37.87 o -3 12 0 22.92 6.88 13.57 o -2 12 0 0.02 0.00 45.32 o -1 12 0 19.80 18.56 15.64 o 0 12 0 6.84 1.51 15.26 o 1 12 0 17.63 0.00 47.49 o 2 12 0 0.59 0.00 45.13 o -4 13 0 2.36 0.00 39.48 o -3 13 0 3.85 6.31 13.66 o -2 13 0 9.60 32.13 14.60 o -1 13 0 14.95 105.71 48.33 o 0 13 0 27.19 0.00 16.39 o -1 -13 1 3.48 0.00 48.90 o 0 -13 1 1.55 48.05 52.10 o 1 -13 1 27.37 68.03 52.29 o 2 -13 1 1.14 3.49 41.17 o 3 -13 1 1.35 0.00 38.91 o -3 -12 1 17.53 0.00 48.05 o -2 -12 1 6.99 0.00 50.69 o -1 -12 1 0.71 1.70 44.94 o 0 -12 1 1.53 0.00 42.77 o 1 -12 1 66.02 91.97 48.25 o 2 -12 1 5.16 81.97 42.21 o 3 -12 1 9.41 0.00 37.78 o 4 -12 1 90.96 82.17 14.98 o 5 -12 1 28.12 32.51 41.83 o -4 -11 1 0.03 58.51 47.67 o -3 -11 1 37.99 23.37 15.17 o -2 -11 1 28.29 119.57 46.45 o -1 -11 1 6.66 42.02 41.83 o 0 -11 1 99.13 78.50 14.80 o 1 -11 1 50.01 26.19 14.23 o 2 -11 1 281.01 279.46 28.29 o 3 -11 1 26.17 1.60 12.06 o 4 -11 1 139.07 146.93 14.89 o 5 -11 1 17.49 0.00 42.12 o 6 -11 1 36.72 60.87 38.25 o -5 -10 1 8.01 0.00 50.59 o -4 -10 1 23.32 25.34 14.60 o -3 -10 1 22.15 11.78 13.28 o -2 -10 1 1.92 0.00 38.06 o -1 -10 1 54.27 40.33 13.76 o 0 -10 1 148.60 142.14 15.27 o 1 -10 1 303.92 302.32 29.33 o 2 -10 1 0.47 33.63 33.35 o 3 -10 1 39.11 19.41 12.53 o 4 -10 1 6.25 0.00 36.18 o 5 -10 1 133.47 138.16 13.29 o 6 -10 1 11.65 11.49 7.25 o 7 -10 1 26.82 0.00 39.85 o -6 -9 1 7.29 0.00 44.85 o -5 -9 1 1.45 48.71 40.89 o -4 -9 1 4.95 0.00 41.27 o -3 -9 1 79.32 77.08 13.85 o -2 -9 1 0.22 0.00 12.53 o -1 -9 1 53.18 64.17 13.85 o 0 -9 1 37.41 45.51 13.19 o 1 -9 1 219.68 218.54 23.76 o 2 -9 1 31.10 22.43 11.87 o 3 -9 1 0.19 0.00 11.21 o 4 -9 1 11.30 12.72 11.59 o 5 -9 1 90.46 100.93 12.72 o 6 -9 1 45.82 70.39 39.67 o 7 -9 1 1.78 36.93 37.50 o -6 -8 1 16.19 0.00 44.09 o -5 -8 1 0.90 5.28 13.57 o -4 -8 1 74.10 72.47 13.66 o -3 -8 1 22.95 7.63 12.34 o -2 -8 1 0.19 0.00 12.53 o -1 -8 1 52.76 52.49 12.44 o 0 -8 1 176.58 182.51 13.86 o 1 -8 1 144.38 148.56 19.14 o 2 -8 1 20.88 0.00 33.35 o 3 -8 1 13.97 16.49 10.93 o 4 -8 1 122.27 109.80 12.82 o 5 -8 1 0.40 2.54 32.32 o 6 -8 1 42.10 22.43 11.50 o 7 -8 1 84.70 126.46 40.33 o 8 -8 1 48.18 53.43 43.15 o -7 -7 1 24.56 49.56 14.70 o -6 -7 1 6.30 20.44 43.06 o -5 -7 1 131.34 144.86 15.65 o -4 -7 1 158.42 144.69 14.80 o -3 -7 1 23.90 19.22 12.25 o -2 -7 1 114.64 106.60 13.10 o -1 -7 1 167.62 184.97 13.67 o 0 -7 1 1069.33 1057.92 24.13 o 1 -7 1 49.88 49.28 7.54 o 2 -7 1 232.46 231.98 25.27 o 3 -7 1 17.53 18.28 7.91 o 4 -7 1 15.73 13.38 9.89 o 5 -7 1 222.50 211.47 13.58 o 6 -7 1 9.21 27.51 10.46 o 7 -7 1 267.38 269.16 14.71 o 8 -7 1 50.87 0.00 37.78 o -7 -6 1 1.25 0.00 36.84 o -6 -6 1 26.70 27.79 13.10 o -5 -6 1 13.72 29.77 13.00 o -4 -6 1 437.25 432.77 35.29 o -3 -6 1 1.67 6.88 11.12 o -2 -6 1 400.53 399.92 15.48 o -1 -6 1 4.50 5.37 7.44 o 0 -6 1 1139.38 1145.26 24.81 o 1 -6 1 255.16 252.32 25.00 o 2 -6 1 301.43 306.60 12.64 o 3 -6 1 7.59 9.52 8.86 o 4 -6 1 0.02 0.00 9.61 o 5 -6 1 53.12 46.27 10.27 o 6 -6 1 220.48 238.51 13.95 o 7 -6 1 52.17 72.46 31.38 o 8 -6 1 48.03 51.35 12.44 o -8 -5 1 0.05 14.23 48.14 o -7 -5 1 0.02 0.00 34.95 o -6 -5 1 34.64 39.10 36.56 o -5 -5 1 103.20 109.61 13.76 o -4 -5 1 23.05 39.67 11.49 o -3 -5 1 5.78 0.00 10.18 o -2 -5 1 292.82 320.29 13.11 o -1 -5 1 1145.69 1106.07 23.03 o 0 -5 1 98.82 111.14 9.62 o 1 -5 1 3.84 3.96 7.44 o 2 -5 1 4.83 0.00 7.35 o 3 -5 1 708.01 703.56 17.39 o 4 -5 1 43.92 40.24 9.14 o 5 -5 1 12.31 49.28 31.94 o 6 -5 1 431.51 414.80 15.75 o 7 -5 1 172.35 181.26 12.44 o 8 -5 1 3.35 0.00 30.24 o 9 -5 1 3.84 0.00 32.13 o -8 -4 1 10.24 44.56 41.55 o -7 -4 1 27.08 27.42 7.07 o -6 -4 1 101.33 119.69 13.10 o -5 -4 1 139.63 123.01 13.29 o -4 -4 1 67.93 76.80 11.12 o -3 -4 1 361.28 364.26 13.78 o -2 -4 1 222.79 229.21 11.04 o -1 -4 1 910.93 923.91 47.00 o 0 -4 1 761.64 787.38 17.14 o 1 -4 1 533.02 523.52 13.24 o 2 -4 1 13.14 13.76 7.35 o 3 -4 1 0.01 1.04 6.88 o 4 -4 1 270.30 270.98 11.32 o 5 -4 1 246.97 246.68 11.88 o 6 -4 1 7.68 0.00 28.36 o 7 -4 1 280.43 302.76 14.71 o 8 -4 1 4.61 28.45 34.11 o 9 -4 1 8.34 19.88 38.16 o -7 -3 1 85.79 101.49 14.14 o -6 -3 1 194.40 183.45 14.80 o -5 -3 1 1.38 5.09 10.55 o -4 -3 1 654.62 668.09 18.61 o -3 -3 1 16.06 3.39 8.01 o -2 -3 1 595.94 603.16 37.64 o -1 -3 1 2090.95 2105.98 77.85 o 0 -3 1 765.15 777.38 16.60 o 1 -3 1 1126.73 1123.73 19.40 o 2 -3 1 755.44 732.03 15.63 o 3 -3 1 44.22 41.37 6.88 o 4 -3 1 25.18 29.49 7.16 o 5 -3 1 385.02 385.13 13.49 o 6 -3 1 168.48 175.05 10.84 o 7 -3 1 7.25 12.53 30.81 o 8 -3 1 0.02 8.01 28.45 o 9 -3 1 1.49 21.48 35.42 o -7 -2 1 2.02 0.00 35.99 o -6 -2 1 152.43 159.02 14.14 o -5 -2 1 54.08 42.59 10.74 o -4 -2 1 401.91 410.00 31.90 o -3 -2 1 268.20 272.50 10.85 o -2 -2 1 4.45 6.31 8.01 o -1 -2 1 3183.00 3289.36 91.68 o 0 -2 1 5471.52 5397.30 66.13 o 1 -2 1 15.01 6.50 5.56 o 2 -2 1 2.33 2.54 7.54 o 3 -2 1 311.58 306.56 29.26 o 4 -2 1 2.31 0.00 5.94 o 5 -2 1 182.44 193.93 10.28 o 6 -2 1 126.60 115.36 10.74 o 7 -2 1 6.55 0.00 30.43 o 8 -2 1 0.82 55.49 30.43 o 9 -2 1 0.68 0.00 33.54 o -7 -1 1 3.40 0.00 32.03 o -6 -1 1 42.77 44.66 10.93 o -5 -1 1 3.14 0.00 8.95 o -4 -1 1 0.16 3.67 7.63 o -3 -1 1 219.08 201.89 9.62 o -2 -1 1 347.03 351.75 11.15 o -1 -1 1 460.19 480.31 10.43 o 0 -1 1 62.98 63.11 7.55 o 1 -1 1 8921.45 8671.24 80.80 o 2 -1 1 2763.56 2823.78 83.95 o 3 -1 1 539.76 557.74 13.23 o 4 -1 1 99.98 92.37 6.69 o 5 -1 1 12.42 19.31 19.69 o 6 -1 1 18.55 0.00 27.79 o 7 -1 1 11.72 22.14 29.96 o 8 -1 1 0.68 0.00 30.24 o 9 -1 1 2.20 18.65 31.09 o -9 0 1 8.60 14.60 32.98 o -8 0 1 3.64 75.65 29.87 o -7 0 1 29.89 12.90 20.86 o -6 0 1 0.26 0.00 18.63 o -5 0 1 266.86 257.83 19.90 o -4 0 1 993.58 1018.32 28.17 o -3 0 1 1692.98 1560.88 49.35 o -2 0 1 618.61 596.93 31.00 o -1 0 1 1433.28 1354.71 64.14 o 0 0 1 2291.16 2137.07 169.69 o 1 0 1 5145.31 4809.15 200.29 o 2 0 1 79.69 78.62 7.92 o 3 0 1 500.23 423.85 40.77 o 4 0 1 140.01 165.30 16.59 o 5 0 1 310.62 324.88 19.90 o 6 0 1 73.65 68.03 10.55 o 7 0 1 4.66 2.71 10.15 o 8 0 1 28.65 44.47 34.86 o 9 0 1 0.24 0.00 32.41 o -9 1 1 0.07 23.36 31.75 o -8 1 1 5.64 0.00 26.29 o -7 1 1 16.91 0.00 26.66 o -6 1 1 288.02 278.86 12.17 o -5 1 1 199.68 189.81 8.86 o -4 1 1 1068.04 1089.78 20.93 o -3 1 1 853.65 848.79 16.30 o -2 1 1 703.32 700.83 43.92 o -1 1 1 39.94 41.95 4.24 o 0 1 1 112.44 109.98 4.44 o 1 1 1 3464.92 3614.70 94.67 o 2 1 1 26.66 14.04 7.82 o 3 1 1 723.47 726.17 43.98 o 4 1 1 48.59 51.26 8.39 o 5 1 1 25.31 15.36 9.99 o 6 1 1 15.35 16.21 11.40 o 7 1 1 0.40 51.06 32.13 o -9 2 1 0.01 0.00 27.04 o -8 2 1 9.82 0.00 26.29 o -7 2 1 70.24 79.82 9.61 o -6 2 1 7.80 25.34 22.14 o -5 2 1 1531.03 1480.03 27.40 o -4 2 1 107.10 114.25 7.35 o -3 2 1 238.31 230.89 8.68 o -2 2 1 39.22 39.49 7.45 o -1 2 1 9960.93 9904.90 92.70 o 0 2 1 49.03 48.26 7.54 o 1 2 1 67.47 68.06 7.16 o 2 2 1 8.71 13.38 8.10 o 3 2 1 1.00 0.85 7.35 o 4 2 1 55.85 52.96 9.52 o 5 2 1 29.20 35.43 10.74 o 6 2 1 5.72 2.26 11.02 o 7 2 1 25.12 66.05 40.14 o -9 3 1 19.25 25.16 36.27 o -8 3 1 20.05 0.00 31.56 o -7 3 1 189.63 181.84 11.88 o -6 3 1 62.17 77.27 8.86 o -5 3 1 201.65 203.95 10.09 o -4 3 1 125.84 123.02 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