#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014238.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_2014238_Fobs loop_ _publ_author_name 'Sonar, Vijayakumar N.' 'Parkin, Sean' 'Crooks, Peter A.' _publ_section_title ; (Z)-2-(1-Phenylsulfonyl-1H-indol-3-ylmethylene)-1-azabicyclo[2.2.2]octan-3-one and (Z)-(S)-2-(1-phenylsulfonyl-1H-indol-3-ylmethylene)-1-azabicyclo[2.2.2]octan-3-ol ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o659 _journal_page_last o661 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.590 _cell_angle_beta 104.117 _cell_angle_gamma 110.116 _cell_length_a 7.7070 _cell_length_b 10.7080 _cell_length_c 12.3080 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file sk1739Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k03040 in P1bar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.94 _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 2034.10 1904.80 33.13 o 3 0 0 1507.17 1526.44 36.34 o 4 0 0 809.62 849.02 13.61 o 5 0 0 439.18 481.23 7.92 o 6 0 0 249.48 226.00 8.75 o 7 0 0 0.52 1.85 1.44 o 8 0 0 166.52 163.37 6.50 o -9 1 0 28.61 32.22 3.32 o -8 1 0 0.65 1.73 1.27 o -7 1 0 44.78 49.16 1.71 o -6 1 0 308.19 320.89 5.26 o -5 1 0 127.55 116.24 2.24 o -4 1 0 4708.78 5050.27 84.80 o -3 1 0 1208.41 1207.25 17.76 o -1 1 0 2866.65 2827.42 58.95 o 0 1 0 936.09 889.55 25.99 o 1 1 0 3875.40 3580.36 137.95 o 2 1 0 1549.69 1625.29 23.67 o 3 1 0 1158.84 1263.07 16.83 o 4 1 0 237.93 229.24 5.78 o 5 1 0 151.06 133.33 5.86 o 6 1 0 0.65 -0.42 0.57 o 7 1 0 22.61 24.81 1.83 o 8 1 0 0.07 -1.89 1.89 o -9 2 0 0.12 0.77 1.25 o -8 2 0 338.85 335.95 9.65 o -7 2 0 63.13 50.29 2.15 o -6 2 0 685.27 690.24 10.96 o -5 2 0 78.20 83.97 1.46 o -4 2 0 224.32 256.59 3.20 o -3 2 0 2375.05 2545.08 34.23 o -2 2 0 221.88 259.46 11.33 o -1 2 0 1993.62 1951.96 26.13 o 0 2 0 920.19 841.79 27.17 o 1 2 0 108.78 89.47 1.74 o 2 2 0 178.18 192.15 3.12 o 3 2 0 0.04 0.39 0.20 o 4 2 0 143.13 117.83 2.10 o 5 2 0 294.61 278.70 7.10 o 6 2 0 89.34 90.98 3.39 o 7 2 0 150.86 142.72 8.04 o 8 2 0 23.91 18.54 2.59 o -9 3 0 62.27 68.58 3.16 o -8 3 0 5.51 5.30 2.33 o -7 3 0 29.25 27.66 0.95 o -6 3 0 5.08 3.53 0.42 o -5 3 0 34.72 37.07 0.73 o -4 3 0 5.69 11.94 0.88 o -3 3 0 145.35 129.98 1.64 o -2 3 0 447.17 471.49 6.07 o -1 3 0 4312.91 4314.57 70.19 o 0 3 0 822.47 766.05 9.75 o 1 3 0 306.67 316.05 4.78 o 2 3 0 44.64 56.26 0.85 o 3 3 0 18.83 16.18 0.48 o 4 3 0 8.68 7.14 0.39 o 5 3 0 100.44 97.50 4.71 o 6 3 0 177.27 167.39 5.69 o 7 3 0 4.92 10.14 2.04 o -9 4 0 0.01 -0.01 2.56 o -8 4 0 49.71 57.37 2.89 o -7 4 0 17.27 16.75 1.80 o -6 4 0 2.05 1.89 0.34 o -5 4 0 4.16 3.70 0.32 o -4 4 0 625.30 712.93 9.59 o -3 4 0 593.33 676.49 8.64 o -2 4 0 202.58 199.78 2.38 o -1 4 0 854.69 887.79 16.01 o 0 4 0 383.85 375.77 4.80 o 1 4 0 0.71 0.40 0.44 o 2 4 0 256.39 269.55 4.02 o 3 4 0 18.91 20.40 0.59 o 4 4 0 0.50 1.35 0.41 o 5 4 0 1.45 1.08 0.39 o 6 4 0 79.22 77.97 8.48 o 7 4 0 32.13 34.33 3.65 o -9 5 0 160.60 149.91 6.44 o -8 5 0 28.58 32.26 2.30 o -7 5 0 18.38 16.15 1.77 o -6 5 0 126.30 131.20 2.32 o -5 5 0 339.78 348.34 7.25 o -4 5 0 33.60 36.51 0.97 o -3 5 0 948.11 1089.67 13.85 o -2 5 0 0.62 0.27 0.18 o -1 5 0 1332.79 1520.74 35.87 o 0 5 0 49.37 40.65 0.88 o 1 5 0 19.52 28.15 0.71 o 2 5 0 383.55 392.65 7.28 o 3 5 0 2.02 2.21 0.34 o 4 5 0 540.53 581.03 11.62 o 5 5 0 128.85 118.89 6.57 o 6 5 0 65.40 64.39 3.68 o 7 5 0 28.24 29.58 2.81 o -9 6 0 69.79 67.09 3.51 o -8 6 0 148.14 145.63 4.57 o -7 6 0 286.28 274.93 7.37 o -6 6 0 9.36 13.29 0.56 o -5 6 0 253.19 279.79 4.27 o -4 6 0 26.02 20.89 0.50 o -3 6 0 136.65 192.99 2.97 o -2 6 0 5.32 5.77 0.30 o -1 6 0 0.15 2.93 0.25 o 0 6 0 235.84 239.95 3.71 o 1 6 0 53.96 64.16 1.23 o 2 6 0 10.52 8.72 0.42 o 3 6 0 2.38 1.81 1.24 o 4 6 0 125.52 122.59 3.69 o 5 6 0 13.91 16.52 2.12 o 6 6 0 30.56 32.31 2.30 o -9 7 0 22.22 19.39 1.93 o -8 7 0 14.77 15.61 1.66 o -7 7 0 40.97 42.10 2.68 o -6 7 0 81.04 95.08 2.06 o -5 7 0 51.74 59.56 2.89 o -4 7 0 448.08 488.40 8.11 o -3 7 0 0.44 0.37 0.77 o -2 7 0 219.37 200.21 2.70 o -1 7 0 23.50 20.52 0.57 o 0 7 0 3.87 6.98 0.54 o 1 7 0 20.08 16.87 0.77 o 2 7 0 212.14 215.27 6.36 o 3 7 0 1.44 1.05 0.52 o 4 7 0 0.11 -1.44 1.62 o 5 7 0 98.62 98.41 4.35 o -9 8 0 7.39 12.84 2.36 o -8 8 0 48.22 55.48 3.12 o -7 8 0 76.74 100.61 5.48 o -6 8 0 179.27 201.68 4.40 o -5 8 0 567.77 659.28 12.44 o -4 8 0 70.44 67.67 1.52 o -3 8 0 1276.88 1290.71 46.49 o -2 8 0 348.47 361.32 6.71 o -1 8 0 379.93 374.42 6.12 o 0 8 0 588.90 609.56 11.60 o 1 8 0 17.55 14.84 1.15 o 2 8 0 152.37 148.92 3.74 o 3 8 0 504.28 534.81 14.80 o 4 8 0 88.45 86.60 3.73 o 5 8 0 178.86 185.81 8.69 o -9 9 0 37.69 39.64 3.24 o -8 9 0 114.42 121.88 8.48 o -7 9 0 22.25 19.49 2.89 o -6 9 0 852.56 931.57 30.42 o -5 9 0 86.89 73.24 2.59 o -4 9 0 66.72 74.94 1.90 o -3 9 0 307.42 287.43 6.17 o -2 9 0 17.28 17.98 0.85 o -1 9 0 346.19 324.20 6.43 o 0 9 0 22.12 19.10 0.99 o 1 9 0 220.06 219.31 5.82 o 2 9 0 0.08 2.19 1.04 o 3 9 0 1.82 0.16 1.51 o 4 9 0 7.10 4.28 4.18 o -8 10 0 5.46 13.84 4.06 o -7 10 0 145.21 159.88 9.96 o -6 10 0 452.58 481.95 19.06 o -5 10 0 217.52 231.09 7.03 o -4 10 0 262.23 244.60 8.90 o -3 10 0 39.19 28.43 1.19 o -2 10 0 200.14 185.84 3.75 o -1 10 0 61.03 59.34 1.68 o 0 10 0 67.88 61.97 2.04 o 1 10 0 19.90 22.26 2.03 o 2 10 0 120.21 118.29 4.60 o 3 10 0 52.24 50.85 2.95 o -8 11 0 85.64 95.24 7.19 o -7 11 0 280.70 301.75 20.62 o -6 11 0 311.29 297.48 17.91 o -5 11 0 204.22 200.80 5.58 o -4 11 0 96.80 85.16 4.71 o -3 11 0 219.10 214.09 9.55 o -2 11 0 73.86 66.84 2.00 o -1 11 0 0.89 0.93 2.18 o 0 11 0 47.76 40.33 1.81 o 1 11 0 44.81 44.61 2.21 o 2 11 0 3.67 3.06 1.47 o -7 12 0 148.02 140.26 10.72 o -6 12 0 80.22 77.69 4.65 o -5 12 0 34.61 27.86 1.88 o -4 12 0 39.17 34.44 4.15 o -3 12 0 0.34 -1.33 1.33 o -2 12 0 13.54 8.56 1.48 o -1 12 0 9.71 10.11 1.39 o 0 12 0 38.19 45.16 2.71 o 1 12 0 11.60 11.08 1.69 o -6 13 0 1.90 3.06 1.83 o -5 13 0 21.07 17.47 1.85 o -4 13 0 3.80 3.67 1.08 o -3 13 0 44.23 42.52 2.94 o -2 13 0 109.82 105.59 5.34 o -1 13 0 49.16 37.99 3.53 o 1 -13 1 1.02 1.18 1.58 o 2 -13 1 56.65 52.54 6.04 o 3 -13 1 5.19 2.47 1.30 o 4 -13 1 48.86 40.23 2.47 o 5 -13 1 3.97 1.65 1.83 o 6 -13 1 61.64 55.19 3.83 o -1 -12 1 50.25 52.17 3.74 o 0 -12 1 2.71 2.75 1.22 o 1 -12 1 1.54 3.31 1.27 o 2 -12 1 186.83 184.15 11.13 o 3 -12 1 5.62 10.48 1.41 o 4 -12 1 23.62 18.43 1.47 o 5 -12 1 53.55 54.01 3.71 o 6 -12 1 8.69 7.24 2.12 o 7 -12 1 1.64 6.18 3.83 o -2 -11 1 46.28 45.21 2.68 o -1 -11 1 0.14 1.42 1.12 o 0 -11 1 35.32 33.14 2.92 o 1 -11 1 9.52 3.98 0.80 o 2 -11 1 4.28 8.21 0.98 o 3 -11 1 1.88 -0.82 0.82 o 4 -11 1 2.91 3.77 0.85 o 5 -11 1 106.89 93.70 4.89 o 6 -11 1 86.94 93.13 6.18 o 7 -11 1 82.54 81.64 7.60 o 8 -11 1 90.05 81.17 7.95 o -3 -10 1 23.27 24.59 2.44 o -2 -10 1 0.79 1.61 1.12 o -1 -10 1 82.50 77.83 2.41 o 0 -10 1 49.73 57.51 1.70 o 1 -10 1 337.67 300.08 6.80 o 2 -10 1 62.92 72.23 2.08 o 3 -10 1 1306.53 1319.49 31.87 o 4 -10 1 27.84 24.85 1.11 o 5 -10 1 446.73 434.41 13.93 o 6 -10 1 481.17 515.54 29.12 o 7 -10 1 1.34 -0.71 2.00 o 8 -10 1 206.39 204.26 14.73 o -4 -9 1 45.67 48.09 2.77 o -3 -9 1 56.32 55.90 5.27 o -2 -9 1 39.65 42.97 2.06 o -1 -9 1 363.18 342.76 7.83 o 0 -9 1 2.69 1.67 0.63 o 1 -9 1 1016.03 981.91 24.74 o 2 -9 1 684.80 706.31 12.88 o 3 -9 1 31.86 24.35 1.04 o 4 -9 1 682.11 687.73 15.98 o 5 -9 1 25.34 20.59 1.10 o 6 -9 1 106.55 106.80 6.13 o 7 -9 1 9.79 13.66 2.41 o 8 -9 1 1.10 -0.35 2.53 o 9 -9 1 80.89 83.64 4.95 o -5 -8 1 54.90 46.04 3.22 o -4 -8 1 52.51 43.77 2.24 o -3 -8 1 197.62 208.01 5.82 o -2 -8 1 93.32 99.56 3.15 o -1 -8 1 0.03 0.29 0.71 o 0 -8 1 294.72 295.86 4.89 o 1 -8 1 81.90 94.21 2.04 o 2 -8 1 104.63 105.44 2.65 o 3 -8 1 70.20 60.27 2.65 o 4 -8 1 60.47 51.36 3.68 o 5 -8 1 106.75 108.52 2.72 o 6 -8 1 514.10 544.43 14.05 o 7 -8 1 12.86 12.93 2.09 o 8 -8 1 52.68 57.26 3.36 o 9 -8 1 46.53 51.43 3.11 o -6 -7 1 81.21 85.70 4.68 o -5 -7 1 0.54 0.27 1.53 o -4 -7 1 178.03 177.64 5.00 o -3 -7 1 196.00 205.24 5.25 o -2 -7 1 300.27 297.64 6.27 o -1 -7 1 108.21 112.86 2.50 o 0 -7 1 877.28 919.76 16.63 o 1 -7 1 79.60 82.45 1.36 o 2 -7 1 1594.32 1723.73 22.51 o 3 -7 1 547.52 578.12 11.78 o 4 -7 1 53.97 51.82 1.88 o 5 -7 1 340.27 346.21 5.74 o 6 -7 1 355.69 381.83 8.61 o 7 -7 1 11.36 10.85 1.68 o 8 -7 1 63.57 71.28 3.15 o 9 -7 1 189.44 182.67 7.27 o -6 -6 1 1.92 2.03 1.45 o -5 -6 1 11.91 10.70 1.41 o -4 -6 1 18.09 14.70 1.29 o -3 -6 1 78.43 78.01 2.11 o -2 -6 1 180.51 182.05 3.51 o -1 -6 1 20.37 16.98 1.09 o 0 -6 1 50.12 68.41 1.28 o 1 -6 1 198.31 217.70 2.71 o 2 -6 1 108.35 103.72 1.43 o 3 -6 1 304.64 350.64 5.46 o 4 -6 1 3.31 1.81 0.38 o 5 -6 1 362.46 377.33 9.46 o 6 -6 1 21.99 19.10 0.72 o 7 -6 1 500.87 515.06 19.05 o 8 -6 1 12.52 12.30 1.83 o 9 -6 1 111.96 102.55 5.71 o -7 -5 1 2.06 2.49 1.71 o -6 -5 1 183.52 177.21 6.21 o -5 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-3 -3 1 496.26 494.85 7.67 o -2 -3 1 25.11 20.41 0.39 o -1 -3 1 39.46 49.67 0.85 o 0 -3 1 59.37 57.54 1.62 o 1 -3 1 106.94 127.60 1.70 o 2 -3 1 1472.79 1494.06 21.84 o 3 -3 1 32.76 29.69 0.42 o 4 -3 1 1000.86 1040.17 19.86 o 5 -3 1 0.02 0.48 0.85 o 6 -3 1 49.84 44.09 1.05 o 7 -3 1 16.99 22.27 2.59 o 8 -3 1 319.34 322.12 8.58 o 9 -3 1 0.35 0.45 1.29 o -8 -2 1 20.96 19.72 2.58 o -7 -2 1 11.61 7.91 1.26 o -6 -2 1 2.24 1.01 0.55 o -5 -2 1 135.15 128.41 3.53 o -4 -2 1 25.04 23.31 1.68 o -3 -2 1 761.58 778.55 11.41 o -2 -2 1 1180.66 1124.74 26.52 o -1 -2 1 22.44 18.20 0.71 o 0 -2 1 2414.72 2294.75 29.97 o 1 -2 1 0.67 1.45 0.44 o 2 -2 1 1293.69 1245.29 20.97 o 3 -2 1 4203.82 4354.62 86.83 o 4 -2 1 914.26 1029.65 14.68 o 5 -2 1 1227.27 1309.31 18.32 o 6 -2 1 1082.11 1097.61 19.45 o 7 -2 1 220.71 216.14 6.42 o 8 -2 1 713.09 691.19 21.42 o 9 -2 1 46.18 48.44 2.94 o -8 -1 1 87.90 89.97 4.06 o -7 -1 1 133.09 124.58 8.01 o -6 -1 1 208.36 213.72 5.06 o -5 -1 1 307.86 300.55 5.17 o -4 -1 1 939.08 945.66 21.98 o -3 -1 1 9.31 7.52 0.32 o -2 -1 1 2518.61 2371.18 36.65 o -1 -1 1 148.82 145.26 2.16 o 0 -1 1 296.76 260.27 13.65 o 1 -1 1 1136.31 1076.41 19.16 o 3 -1 1 1665.70 1819.48 31.17 o 4 -1 1 4042.92 4249.62 58.91 o 5 -1 1 564.31 577.24 9.24 o 6 -1 1 2682.09 2846.99 61.66 o 7 -1 1 0.05 -0.15 0.55 o 8 -1 1 290.49 261.75 8.71 o 9 -1 1 22.16 20.84 3.12 o -9 0 1 46.55 44.43 8.42 o -8 0 1 162.44 164.24 4.67 o -7 0 1 1.14 0.39 0.56 o -6 0 1 9.66 13.73 1.74 o -5 0 1 0.28 0.75 0.53 o -4 0 1 23.62 22.47 1.33 o -3 0 1 19.07 26.05 0.52 o -2 0 1 3059.19 2914.13 46.90 o -1 0 1 292.68 275.62 5.86 o 0 0 1 1470.37 1322.00 19.99 o 1 0 1 865.91 867.27 12.00 o 2 0 1 5666.22 5581.32 127.39 o 3 0 1 671.41 664.27 10.69 o 4 0 1 2413.01 2547.73 82.26 o 5 0 1 46.88 40.43 1.83 o 6 0 1 810.61 800.91 16.82 o 7 0 1 0.19 0.37 1.12 o 8 0 1 385.47 375.26 16.33 o -9 1 1 6.43 3.75 1.43 o -8 1 1 76.33 74.41 3.18 o -7 1 1 13.29 12.98 1.77 o -6 1 1 245.52 248.90 4.39 o -5 1 1 522.78 533.56 11.92 o -4 1 1 1031.10 1099.84 14.21 o -3 1 1 1328.83 1284.82 22.81 o -2 1 1 44.21 45.27 0.64 o -1 1 1 197.65 190.87 2.82 o 0 1 1 271.66 271.65 3.75 o 1 1 1 424.32 411.15 5.11 o 2 1 1 110.85 83.10 1.33 o 3 1 1 3428.97 3565.91 52.53 o 4 1 1 292.96 319.11 5.48 o 5 1 1 0.35 1.02 0.38 o 6 1 1 23.44 25.32 1.19 o 7 1 1 15.81 13.35 1.15 o 8 1 1 24.44 20.47 2.47 o -9 2 1 0.34 3.10 1.24 o -8 2 1 50.09 51.72 2.47 o -7 2 1 84.83 93.28 2.21 o -6 2 1 0.52 0.14 0.38 o -5 2 1 54.65 47.53 1.56 o -4 2 1 337.70 340.71 11.12 o -3 2 1 41.18 40.79 0.58 o -2 2 1 448.20 519.79 6.80 o -1 2 1 4109.90 4042.07 62.39 o 1 2 1 2287.47 2142.60 31.63 o 2 2 1 988.00 971.59 19.50 o 3 2 1 46.08 51.05 0.88 o 4 2 1 24.14 25.16 1.74 o 5 2 1 9.39 8.53 0.64 o 6 2 1 30.14 24.91 1.19 o 7 2 1 248.27 270.65 13.82 o 8 2 1 153.29 153.77 10.40 o -9 3 1 25.01 24.52 1.85 o -8 3 1 0.20 -0.91 0.91 o -7 3 1 34.41 23.98 1.47 o -6 3 1 0.38 0.66 0.34 o -5 3 1 61.54 70.65 1.26 o -4 3 1 119.22 128.11 3.89 o -3 3 1 75.50 82.12 1.12 o -2 3 1 6.09 5.72 0.18 o -1 3 1 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