#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/62/2206236.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_2206236_Fobs loop_ _publ_author_name 'Hempel, Andrew' 'Camerman, Norman' 'Camerman, Arthur' 'Mastropaolo, Donald' _publ_section_title ; 2-(Acetylamino)-N-benzyl-2-(ethylsulfinyl)acetamide: structural basis for lack of anticonvulsant activity ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2120 _journal_page_last o2122 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.700 _cell_angle_beta 73.880 _cell_angle_gamma 87.450 _cell_length_a 10.1140 _cell_length_b 10.2600 _cell_length_c 15.1260 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 1.0065 _[local]_cod_data_source_file lh6443Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' COMPOUND 3Y-1 P1bar Z=4 C13H18N2O3S sec. cryst.' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.23 _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 1.15 0.00 13094.24 o 2 0 0 1447.40 1585.50 73.78 o 3 0 0 0.05 0.00 10951.81 o 4 0 0 1.58 19.27 6.22 o 5 0 0 0.57 0.00 9333.50 o 6 0 0 747.52 790.39 40.86 o 7 0 0 17.86 0.00 15413.05 o 8 0 0 175.61 197.17 18.37 o 9 0 0 1.52 15.92 10.44 o -9 1 0 99.19 100.55 12.51 o -8 1 0 124.10 133.75 12.47 o -7 1 0 297.50 311.97 19.46 o -6 1 0 6.03 15.83 6.99 o -5 1 0 35.08 47.32 6.75 o -4 1 0 1377.61 1415.29 66.52 o -3 1 0 0.01 3.32 4.26 o -2 1 0 12939.60 12936.55 593.66 o -1 1 0 156.61 169.32 8.82 o 0 1 0 2761.04 2547.14 117.35 o 1 1 0 15.33 16.12 3.21 o 2 1 0 15911.42 17805.22 816.05 o 3 1 0 29.39 28.20 4.57 o 4 1 0 185.99 186.60 11.25 o 5 1 0 4.15 15.44 5.52 o 6 1 0 16.76 19.11 6.83 o 7 1 0 9.73 0.00 9877.28 o 8 1 0 29.00 27.94 9.54 o 9 1 0 8.52 8.06 7.91 o -9 2 0 56.40 48.32 10.52 o -8 2 0 1.83 12.04 8.19 o -7 2 0 42.66 51.75 9.15 o -6 2 0 1.10 0.00 9213.11 o -5 2 0 389.66 358.05 19.71 o -4 2 0 3465.16 3759.40 174.49 o -3 2 0 1605.79 1527.69 71.47 o -2 2 0 12.17 15.68 4.41 o -1 2 0 5180.87 4676.68 215.32 o 0 2 0 10633.74 9527.36 430.27 o 1 2 0 1860.97 1835.25 85.08 o 2 2 0 509.93 654.48 31.29 o 3 2 0 871.14 931.33 44.35 o 4 2 0 602.00 630.54 31.32 o 5 2 0 43.52 51.66 7.14 o 6 2 0 934.46 966.77 47.82 o 7 2 0 133.35 156.95 12.90 o 8 2 0 0.10 4.47 8.11 o 9 2 0 86.27 80.53 11.08 o -9 3 0 0.02 0.00 9499.69 o -8 3 0 7.42 15.40 8.51 o -7 3 0 62.25 54.04 9.61 o -6 3 0 0.24 11.87 7.51 o -5 3 0 204.96 184.46 12.99 o -4 3 0 867.18 906.00 44.11 o -3 3 0 3387.17 3158.14 146.32 o -2 3 0 270.92 283.97 14.90 o -1 3 0 108.69 94.21 6.70 o 0 3 0 1129.50 1105.47 51.94 o 1 3 0 667.21 700.17 33.65 o 2 3 0 92.54 53.59 5.94 o 3 3 0 245.39 268.27 15.07 o 4 3 0 4.12 4.34 5.73 o 5 3 0 310.64 343.08 19.52 o 6 3 0 5.82 0.73 37.59 o 7 3 0 48.13 67.42 9.35 o 8 3 0 38.90 42.06 9.35 o 9 3 0 0.90 12.68 7.24 o -8 4 0 1.42 12.50 7.97 o -7 4 0 459.91 462.84 27.62 o -6 4 0 46.93 18.95 8.38 o -5 4 0 368.49 380.39 21.49 o -4 4 0 90.16 95.51 9.47 o -3 4 0 420.06 395.65 20.96 o -2 4 0 1082.30 1163.79 55.36 o -1 4 0 56.67 44.44 5.49 o 0 4 0 15.96 22.71 5.19 o 1 4 0 20.11 8.84 4.93 o 2 4 0 338.50 314.97 16.98 o 3 4 0 655.32 641.53 31.90 o 4 4 0 845.98 811.64 40.37 o 5 4 0 489.44 434.88 24.24 o 6 4 0 28.33 29.17 8.44 o 7 4 0 46.58 42.13 9.90 o 8 4 0 24.42 0.00 10055.10 o -8 5 0 57.89 49.17 10.02 o -7 5 0 189.40 191.60 16.60 o -6 5 0 25.58 31.17 9.13 o -5 5 0 0.77 15.92 7.68 o -4 5 0 226.85 218.28 15.03 o -3 5 0 21.72 44.44 7.10 o -2 5 0 58.04 48.74 7.19 o -1 5 0 320.18 345.11 18.90 o 0 5 0 2009.98 1914.95 90.09 o 1 5 0 22.94 0.00 9080.44 o 2 5 0 58.50 68.51 7.72 o 3 5 0 1.15 0.00 9393.16 o 4 5 0 16.05 46.32 7.99 o 5 5 0 1.14 0.00 10867.73 o 6 5 0 0.07 0.00 11562.30 o 7 5 0 139.00 127.53 13.81 o 8 5 0 19.89 26.24 8.31 o -7 6 0 8.00 4.75 9.00 o -6 6 0 144.13 155.14 14.48 o -5 6 0 55.82 42.06 10.21 o -4 6 0 639.90 669.75 35.41 o -3 6 0 344.53 329.32 20.00 o -2 6 0 97.95 91.64 9.51 o -1 6 0 2.88 15.78 6.40 o 0 6 0 18.63 16.21 7.07 o 1 6 0 151.79 149.01 11.24 o 2 6 0 853.44 839.12 42.10 o 3 6 0 12.67 14.32 7.84 o 4 6 0 55.75 41.04 9.08 o 5 6 0 138.17 133.75 13.17 o 6 6 0 5.88 10.81 8.96 o 7 6 0 256.86 286.63 20.30 o -6 7 0 37.25 46.98 10.04 o -5 7 0 19.34 0.00 11186.05 o -4 7 0 48.11 41.59 9.68 o -3 7 0 14.64 36.52 7.61 o -2 7 0 35.77 36.59 9.16 o -1 7 0 104.80 96.82 10.84 o 0 7 0 53.20 46.16 9.21 o 1 7 0 0.01 2.56 12.87 o 2 7 0 3.28 13.46 7.95 o 3 7 0 67.48 59.60 10.10 o 4 7 0 107.41 91.64 11.71 o 5 7 0 17.65 17.81 9.20 o 6 7 0 2.53 19.59 8.25 o -5 8 0 10.47 21.18 7.63 o -4 8 0 28.96 36.74 9.76 o -3 8 0 0.55 18.07 9.06 o -2 8 0 25.01 26.80 9.91 o -1 8 0 68.18 61.49 10.64 o 0 8 0 22.12 15.92 9.33 o 1 8 0 108.44 124.00 12.41 o 2 8 0 6.33 7.49 8.58 o 3 8 0 0.02 0.00 9838.18 o 4 8 0 13.62 10.07 9.18 o 5 8 0 3.15 0.00 9029.91 o -4 9 0 2.42 0.00 8659.48 o -3 9 0 0.34 6.38 8.50 o -2 9 0 99.58 98.25 11.76 o -1 9 0 0.65 7.66 8.48 o 0 9 0 31.82 19.97 9.85 o 1 9 0 18.71 46.40 9.65 o 2 9 0 3.34 0.00 9101.67 o 3 9 0 2.21 0.00 8313.97 o 4 9 0 18.47 27.05 8.88 o -3 -9 1 14.59 1.89 17.82 o -2 -9 1 3.29 6.47 8.47 o -1 -9 1 3.53 0.00 10017.35 o 0 -9 1 118.02 85.38 12.53 o 1 -9 1 62.07 78.47 11.05 o 2 -9 1 25.90 0.00 10068.84 o 3 -9 1 78.79 91.76 11.48 o 4 -9 1 0.24 10.34 7.79 o -5 -8 1 16.76 1.44 23.33 o -4 -8 1 73.72 55.29 11.26 o -3 -8 1 0.31 11.75 8.47 o -2 -8 1 4.17 2.04 20.06 o -1 -8 1 5.83 2.59 15.11 o 0 -8 1 244.63 206.46 15.49 o 1 -8 1 36.56 44.53 10.26 o 2 -8 1 23.06 45.01 9.10 o 3 -8 1 3.78 28.52 8.28 o 4 -8 1 151.77 197.85 15.50 o 5 -8 1 10.73 18.12 8.76 o -6 -7 1 32.86 30.50 9.50 o -5 -7 1 15.06 16.90 9.21 o -4 -7 1 69.08 94.68 11.19 o -3 -7 1 66.84 79.66 11.24 o -2 -7 1 7.51 30.56 8.17 o -1 -7 1 41.24 49.42 9.11 o 0 -7 1 18.47 33.37 8.53 o 1 -7 1 56.24 48.07 9.32 o 2 -7 1 176.53 167.91 13.34 o 3 -7 1 1.10 10.03 8.36 o 4 -7 1 491.94 504.92 29.12 o 5 -7 1 5.40 6.34 8.88 o 6 -7 1 3.56 1.24 32.72 o -7 -6 1 120.66 106.83 12.27 o -6 -6 1 53.65 50.02 10.53 o -5 -6 1 201.13 183.64 15.75 o -4 -6 1 152.99 192.61 14.29 o -3 -6 1 82.54 56.65 9.84 o -2 -6 1 25.71 35.07 7.96 o -1 -6 1 29.53 29.37 6.76 o 0 -6 1 537.97 553.95 29.07 o 1 -6 1 219.90 182.49 12.92 o 2 -6 1 156.67 181.67 13.06 o 3 -6 1 312.11 296.34 18.35 o 4 -6 1 36.77 49.85 9.15 o 5 -6 1 0.16 0.00 10415.48 o 6 -6 1 59.18 29.76 14.47 o 7 -6 1 3.66 3.06 11.62 o -8 -5 1 66.62 74.45 10.14 o -7 -5 1 587.70 613.62 34.50 o -6 -5 1 53.88 35.57 10.47 o -5 -5 1 212.28 222.24 16.07 o -4 -5 1 91.91 122.25 11.25 o -3 -5 1 56.03 44.53 7.52 o -2 -5 1 206.09 192.94 12.78 o -1 -5 1 32.33 24.71 6.14 o 0 -5 1 1289.80 1349.11 64.50 o 1 -5 1 240.51 232.83 14.04 o 2 -5 1 26.50 40.19 6.60 o 3 -5 1 8.31 8.27 5.96 o 4 -5 1 234.83 217.57 14.65 o 5 -5 1 276.29 307.50 19.11 o 6 -5 1 112.70 114.22 11.78 o 7 -5 1 105.52 102.38 12.50 o 8 -5 1 3.73 0.00 9696.00 o -8 -4 1 61.09 63.11 10.01 o -7 -4 1 61.21 54.30 11.24 o -6 -4 1 24.01 24.06 8.14 o -5 -4 1 0.26 2.04 15.31 o -4 -4 1 4.95 0.82 23.66 o -3 -4 1 478.87 549.97 28.12 o -2 -4 1 1005.84 1027.96 49.31 o -1 -4 1 649.89 586.33 29.03 o 0 -4 1 26.90 38.52 5.71 o 1 -4 1 103.39 93.04 7.59 o 2 -4 1 52.46 51.83 6.02 o 3 -4 1 38.78 38.52 5.79 o 4 -4 1 70.49 64.37 7.68 o 5 -4 1 18.78 15.73 7.59 o 6 -4 1 108.03 131.80 11.68 o 7 -4 1 317.49 333.95 21.69 o 8 -4 1 111.16 94.21 11.64 o -8 -3 1 9.11 17.41 9.20 o -7 -3 1 17.92 5.55 9.13 o -6 -3 1 407.49 405.10 23.64 o -5 -3 1 313.43 246.71 15.79 o -4 -3 1 91.46 77.30 7.45 o -3 -3 1 1476.50 1469.56 69.64 o -2 -3 1 343.06 339.28 17.62 o -1 -3 1 372.99 357.13 18.08 o 0 -3 1 2049.26 2013.71 93.47 o 1 -3 1 91.21 95.87 7.00 o 2 -3 1 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498.78 469.64 24.41 o -3 3 1 1099.18 1033.01 49.43 o -2 3 1 186.42 168.85 10.07 o -1 3 1 3147.02 3072.30 142.30 o 0 3 1 90.22 100.18 6.91 o 1 3 1 3927.94 4112.60 189.50 o 2 3 1 19.17 0.00 9034.80 o 3 3 1 1114.81 1126.50 53.65 o 4 3 1 522.45 557.38 28.30 o 5 3 1 128.40 141.28 10.80 o 6 3 1 23.73 22.94 8.12 o 7 3 1 18.39 33.23 8.24 o 8 3 1 2.90 16.17 8.72 o 9 3 1 18.52 36.30 7.08 o -8 4 1 118.51 117.61 12.74 o -7 4 1 179.66 177.94 15.02 o -6 4 1 381.00 387.74 23.37 o -5 4 1 310.74 304.53 18.60 o -4 4 1 325.80 338.39 18.94 o -3 4 1 326.95 278.89 15.98 o -2 4 1 208.52 189.26 11.50 o -1 4 1 302.67 287.45 15.40 o 0 4 1 78.08 89.45 7.10 o 1 4 1 21.54 15.59 5.02 o 2 4 1 3.40 18.22 4.76 o 3 4 1 272.34 260.40 15.05 o 4 4 1 29.50 46.57 6.86 o 5 4 1 344.71 347.59 20.09 o 6 4 1 297.93 302.00 18.73 o 7 4 1 186.08 179.40 14.92 o 8 4 1 85.16 88.43 11.62 o 9 4 1 81.76 106.58 10.63 o -8 5 1 34.65 25.99 9.32 o -7 5 1 109.28 120.25 13.15 o -6 5 1 0.30 13.24 8.77 o -5 5 1 269.78 254.18 17.18 o -4 5 1 110.37 128.90 10.86 o -3 5 1 507.76 454.54 24.27 o -2 5 1 1271.35 1355.34 64.65 o -1 5 1 12.88 0.00 8942.25 o 0 5 1 145.86 163.70 11.00 o 1 5 1 184.11 195.98 12.21 o 2 5 1 61.85 71.45 7.68 o 3 5 1 1.50 0.15 138.64 o 4 5 1 0.00 10.14 4.32 o 5 5 1 474.48 496.79 27.53 o 6 5 1 55.80 66.03 10.14 o 7 5 1 230.62 268.07 18.84 o 8 5 1 15.79 47.32 9.25 o -7 6 1 3.35 10.18 8.50 o -6 6 1 7.00 10.30 8.82 o -5 6 1 56.15 68.41 10.22 o -4 6 1 547.89 559.38 30.36 o -3 6 1 203.61 235.61 15.61 o -2 6 1 81.77 99.82 9.68 o -1 6 1 208.82 195.98 13.39 o 0 6 1 82.76 90.83 9.35 o 1 6 1 31.63 60.35 7.62 o 2 6 1 152.63 131.38 11.24 o 3 6 1 107.13 85.16 9.83 o 4 6 1 328.09 309.41 19.60 o 5 6 1 59.66 51.66 10.79 o 6 6 1 100.81 99.58 11.96 o 7 6 1 0.12 1.79 23.16 o -6 7 1 255.26 299.69 20.75 o -5 7 1 27.45 33.02 9.39 o -4 7 1 325.31 348.94 22.17 o -3 7 1 122.98 126.71 12.95 o -2 7 1 63.56 96.34 9.87 o -1 7 1 15.22 9.20 7.60 o 0 7 1 29.75 37.85 8.20 o 1 7 1 91.04 124.27 11.20 o 2 7 1 251.43 241.03 16.36 o 3 7 1 33.69 25.81 8.98 o 4 7 1 129.26 129.31 12.81 o 5 7 1 3.63 0.00 11240.46 o 6 7 1 30.47 11.50 9.86 o 7 7 1 4.49 14.46 8.01 o -5 8 1 0.07 2.69 12.81 o -4 8 1 12.22 4.39 10.04 o -3 8 1 199.64 224.77 16.70 o -2 8 1 217.11 187.10 15.57 o -1 8 1 4.08 0.00 11905.50 o 0 8 1 70.70 94.33 11.41 o 1 8 1 0.33 11.21 8.27 o 2 8 1 18.22 6.22 8.88 o 3 8 1 3.24 6.87 8.76 o 4 8 1 3.12 19.70 8.81 o 5 8 1 1.71 16.02 8.24 o 6 8 1 14.29 27.05 7.68 o -4 9 1 6.80 30.76 7.72 o -3 9 1 15.46 42.21 8.81 o -2 9 1 63.49 59.32 11.29 o -1 9 1 63.42 33.65 10.61 o 0 9 1 56.82 67.32 11.53 o 1 9 1 8.64 11.42 8.59 o 2 9 1 26.28 0.90 50.03 o 3 9 1 0.10 6.38 8.59 o 4 9 1 7.16 7.46 7.87 o -1 10 1 7.99 16.17 8.42 o 0 10 1 13.80 16.07 8.50 o 1 10 1 1.66 14.37 7.94 o -2 -9 2 42.19 35.79 9.20 o -1 -9 2 0.04 0.00 8846.95 o 0 -9 2 9.48 4.83 9.02 o 1 -9 2 1.91 8.52 9.19 o 2 -9 2 37.62 35.64 9.83 o 3 -9 2 10.46 11.54 7.94 o -4 -8 2 45.32 43.88 9.47 o -3 -8 2 53.45 65.25 11.05 o -2 -8 2 10.28 10.26 9.00 o -1 -8 2 23.56 0.00 11007.44 o 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