#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:31:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181246 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232463.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_2232463_Fobs loop_ _publ_author_name 'Syed, Tayyaba' 'Hameed, Shahid' 'Jones, Peter G.' _publ_section_title ; (S)-N-[1-(5-Benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide ; _journal_coeditor_code SU2319 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2875 _journal_page_last o2876 _journal_volume 67 _journal_year 2011 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.940 _cell_angle_gamma 90.000 _cell_length_a 41.1284 _cell_length_b 5.7205 _cell_length_c 18.9783 _exptl_crystal_F_000 1952.00 _reflns_d_resolution_high 0.7946 _cod_data_source_file su2319Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pt5_2 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 491.61 _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' 'x+1/2, y+1/2, z' '-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 1 -7 0 1.94 -8.91 16.06 o 3 -7 0 72.77 78.82 21.45 o 5 -7 0 9.87 -16.60 21.88 o 7 -7 0 82.74 57.68 39.94 o 9 -7 0 63.88 71.86 32.62 o 11 -7 0 42.12 35.95 26.64 o 0 -6 0 423.49 336.19 58.98 o 2 -6 0 4516.93 4853.16 78.08 o 4 -6 0 3103.23 3205.36 82.91 o 6 -6 0 6162.28 6632.79 107.78 o 8 -6 0 326.90 306.89 30.91 o 10 -6 0 690.43 691.64 28.02 o 12 -6 0 1949.30 2168.66 38.65 o 14 -6 0 184.51 205.39 23.96 o 16 -6 0 62.61 63.03 19.78 o 18 -6 0 603.42 653.24 39.77 o 20 -6 0 1043.01 991.05 40.69 o 22 -6 0 1690.45 1703.99 59.63 o 24 -6 0 2310.68 2396.31 65.62 o 26 -6 0 268.77 249.58 35.49 o 28 -6 0 770.81 815.75 85.02 o 1 -5 0 550.71 582.40 26.00 o 3 -5 0 321.18 378.21 26.97 o 5 -5 0 13.32 22.38 26.60 o 7 -5 0 666.68 688.63 28.80 o 9 -5 0 1013.21 1020.42 29.15 o 11 -5 0 1638.27 1638.19 33.32 o 13 -5 0 3222.33 3281.63 51.38 o 15 -5 0 641.54 654.92 26.34 o 17 -5 0 241.88 218.55 23.17 o 19 -5 0 1408.56 1414.43 33.97 o 21 -5 0 655.13 675.99 36.00 o 23 -5 0 840.51 878.26 31.42 o 25 -5 0 2221.77 2273.66 46.91 o 27 -5 0 883.62 963.85 39.41 o 29 -5 0 305.45 376.19 25.17 o 31 -5 0 463.22 500.03 36.81 o 33 -5 0 858.00 1011.30 35.14 o 35 -5 0 211.59 283.68 22.18 o 37 -5 0 253.52 237.61 44.90 o 2 -4 0 3768.33 4056.87 309.21 o 4 -4 0 3784.55 3127.42 256.91 o 6 -4 0 6028.60 6406.95 304.76 o 8 -4 0 3203.05 3058.56 308.76 o 10 -4 0 1258.65 1386.12 46.56 o 12 -4 0 4763.32 4391.95 46.47 o 14 -4 0 1583.64 1441.98 38.74 o 16 -4 0 3917.53 3936.41 41.20 o 18 -4 0 789.47 633.66 25.67 o 20 -4 0 1839.85 1718.82 34.78 o 22 -4 0 957.32 965.26 30.78 o 24 -4 0 586.52 658.08 27.76 o 26 -4 0 5343.64 5524.83 97.58 o 28 -4 0 436.23 420.98 25.49 o 30 -4 0 1244.28 1216.26 30.43 o 32 -4 0 166.13 141.24 23.91 o 34 -4 0 44.04 84.25 29.21 o 36 -4 0 354.96 324.26 34.62 o 38 -4 0 211.41 242.84 33.10 o 40 -4 0 87.46 222.36 45.03 o 42 -4 0 154.78 171.66 21.40 o 1 -3 0 78.86 67.58 25.80 o 3 -3 0 16.89 49.64 33.58 o 5 -3 0 101.53 90.27 32.08 o 7 -3 0 476.17 492.36 38.54 o 9 -3 0 1395.99 1560.24 47.67 o 11 -3 0 100.39 94.97 28.59 o 13 -3 0 233.10 203.33 26.79 o 15 -3 0 186.01 228.52 27.76 o 17 -3 0 370.37 349.37 34.68 o 19 -3 0 364.41 346.71 37.57 o 21 -3 0 1410.74 1420.45 52.92 o 23 -3 0 951.29 965.49 26.68 o 25 -3 0 972.58 938.55 26.35 o 27 -3 0 2452.76 2317.47 33.24 o 29 -3 0 179.39 167.94 23.36 o 31 -3 0 825.20 779.81 30.83 o 33 -3 0 2168.95 2264.40 40.64 o 35 -3 0 513.94 547.19 30.82 o 37 -3 0 4.44 2.57 24.18 o 39 -3 0 1356.15 1316.89 76.71 o 41 -3 0 1307.23 1349.94 93.39 o 43 -3 0 12.30 14.87 50.79 o 45 -3 0 2102.50 2405.71 71.42 o 47 -3 0 1003.65 980.28 37.91 o 0 -2 0 5677.32 4717.78 67.94 o 2 -2 0 8072.81 7669.94 133.23 o 4 -2 0 1649.22 1870.38 47.08 o 6 -2 0 7040.45 7431.13 81.07 o 8 -2 0 17613.68 19416.38 265.01 o 10 -2 0 6269.51 6441.21 137.04 o 12 -2 0 3012.34 3006.63 81.34 o 14 -2 0 380.44 543.87 39.57 o 16 -2 0 4040.46 4420.32 84.61 o 18 -2 0 20292.68 21272.85 279.95 o 20 -2 0 1837.51 1783.87 41.34 o 22 -2 0 2103.03 2168.50 80.30 o 24 -2 0 1711.61 1673.78 64.22 o 26 -2 0 313.94 379.51 51.98 o 28 -2 0 10121.88 9641.08 102.71 o 30 -2 0 890.50 821.38 25.93 o 32 -2 0 1562.54 1469.21 32.11 o 34 -2 0 154.07 134.53 24.35 o 36 -2 0 108.68 116.58 22.59 o 38 -2 0 705.89 703.62 30.90 o 40 -2 0 877.18 887.37 35.14 o 42 -2 0 222.22 225.75 29.20 o 44 -2 0 37.28 31.90 23.14 o 46 -2 0 114.01 121.16 28.45 o 48 -2 0 234.03 236.00 38.07 o 1 -1 0 41.80 37.90 14.54 o 3 -1 0 1418.91 1368.86 29.69 o 5 -1 0 222.43 194.60 17.50 o 7 -1 0 1136.50 1098.64 28.89 o 9 -1 0 1092.39 1159.53 28.45 o 11 -1 0 3738.35 3464.02 135.53 o 13 -1 0 1178.52 1052.34 28.65 o 15 -1 0 1767.13 1705.83 54.18 o 17 -1 0 75.62 42.38 21.62 o 19 -1 0 2840.33 2553.14 83.00 o 21 -1 0 2672.32 2777.32 79.74 o 23 -1 0 1065.38 1060.16 32.90 o 25 -1 0 4665.01 4561.80 89.42 o 27 -1 0 1679.56 1662.32 55.72 o 29 -1 0 56.46 80.80 27.37 o 31 -1 0 4395.49 4235.35 100.59 o 33 -1 0 3550.82 3551.88 57.52 o 35 -1 0 253.86 218.15 22.97 o 37 -1 0 2425.86 2498.91 46.98 o 39 -1 0 1010.37 953.44 31.97 o 41 -1 0 655.26 672.14 37.87 o 43 -1 0 184.83 203.75 32.01 o 45 -1 0 440.70 405.89 48.21 o 47 -1 0 853.72 870.63 40.55 o 49 -1 0 24.49 34.33 31.10 o 4 0 0 44363.88 46031.88 567.85 o 6 0 0 28808.25 30513.45 259.21 o 8 0 0 724.43 746.61 16.07 o 10 0 0 137330.44 141825.03 1877.44 o 12 0 0 55.02 94.22 16.71 o 14 0 0 173.67 146.24 18.61 o 16 0 0 4145.92 4023.12 64.02 o 18 0 0 37.32 26.80 19.70 o 20 0 0 28.88 46.32 32.02 o 22 0 0 5982.21 6290.70 117.65 o 24 0 0 136.95 96.78 26.50 o 26 0 0 13169.08 13648.73 232.93 o 28 0 0 2045.48 2412.88 61.76 o 30 0 0 1854.17 1732.17 85.34 o 32 0 0 4799.99 4684.61 125.73 o 34 0 0 326.19 272.63 32.66 o 36 0 0 4318.94 4314.86 73.75 o 38 0 0 16.10 1.87 30.16 o 40 0 0 289.20 250.32 30.60 o 42 0 0 30.64 -10.36 25.81 o 44 0 0 661.59 672.36 35.25 o 46 0 0 1107.60 1235.88 58.61 o 48 0 0 907.04 612.29 457.83 o 50 0 0 167.35 144.28 54.38 o 1 1 0 41.59 38.90 15.34 o 3 1 0 1444.84 1392.50 36.78 o 5 1 0 223.27 191.19 14.88 o 7 1 0 967.29 917.57 24.43 o 9 1 0 1059.76 1039.05 22.36 o 11 1 0 4031.49 3399.06 220.92 o 13 1 0 1095.14 1074.80 39.88 o 15 1 0 1926.09 2028.67 44.27 o 17 1 0 122.76 117.74 25.37 o 19 1 0 2971.67 2606.64 65.43 o 21 1 0 2468.45 2476.85 103.81 o 23 1 0 1272.95 1329.25 38.57 o 25 1 0 5172.24 5097.76 98.98 o 27 1 0 1370.02 1335.37 53.85 o 29 1 0 93.48 85.42 31.95 o 31 1 0 4592.01 4746.62 153.36 o 33 1 0 3709.92 3865.75 97.09 o 35 1 0 171.72 168.61 35.08 o 37 1 0 2612.90 2873.68 86.05 o 39 1 0 1048.53 1038.14 46.14 o 41 1 0 686.15 643.51 38.80 o 43 1 0 253.08 221.34 28.02 o 45 1 0 492.55 534.22 31.08 o 47 1 0 987.26 967.51 43.80 o 49 1 0 22.17 31.00 31.01 o 0 2 0 5375.39 4338.16 141.54 o 2 2 0 7717.17 7826.97 446.15 o 4 2 0 1698.81 1897.42 36.01 o 6 2 0 7833.36 7258.42 343.43 o 8 2 0 16748.69 18242.78 264.57 o 10 2 0 6492.95 6505.17 75.97 o 12 2 0 2586.61 2621.75 62.38 o 14 2 0 463.58 578.67 37.86 o 16 2 0 4716.84 4962.03 133.51 o 18 2 0 19350.24 19694.45 635.82 o 20 2 0 2013.96 2009.87 85.81 o 22 2 0 1594.87 1757.93 56.99 o 24 2 0 1581.94 1646.48 103.62 o 26 2 0 396.71 464.93 70.72 o 28 2 0 10225.44 10560.47 347.42 o 30 2 0 866.83 852.37 54.49 o 32 2 0 1572.57 1527.54 65.91 o 34 2 0 75.16 94.23 37.09 o 36 2 0 132.64 126.47 40.97 o 38 2 0 732.12 680.40 38.71 o 40 2 0 736.94 788.06 48.25 o 42 2 0 191.68 219.44 48.33 o 44 2 0 38.32 70.24 33.14 o 46 2 0 119.99 167.54 46.83 o 48 2 0 262.99 224.34 27.60 o 1 3 0 83.32 13.60 39.25 o 3 3 0 15.24 0.99 31.91 o 5 3 0 120.26 52.91 34.56 o 7 3 0 513.87 581.94 48.53 o 9 3 0 1485.12 1607.45 73.83 o 11 3 0 85.61 96.11 37.86 o 13 3 0 285.93 221.85 69.59 o 15 3 0 242.56 316.92 52.77 o 17 3 0 426.29 251.52 90.91 o 19 3 0 290.17 253.93 76.06 o 21 3 0 1428.01 1385.28 87.20 o 23 3 0 1038.54 1009.17 190.33 o 27 3 0 2100.40 2253.49 114.17 o 29 3 0 134.91 184.72 72.16 o 31 3 0 681.52 660.78 84.08 o 33 3 0 2379.98 2425.87 115.63 o 35 3 0 668.81 704.43 58.19 o 37 3 0 3.70 30.68 35.84 o 39 3 0 1366.28 1362.96 70.19 o 41 3 0 1414.53 1469.78 82.63 o 43 3 0 22.22 25.08 23.84 o 45 3 0 1975.24 2223.63 71.91 o 0 4 0 18919.95 17835.74 403.52 o 2 4 0 3584.71 3497.71 211.88 o 4 4 0 3589.59 2743.99 102.99 o 6 4 0 6207.89 5342.74 209.11 o 8 4 0 3330.83 2575.83 144.55 o 10 4 0 1030.51 968.72 117.21 o 12 4 0 4261.41 3286.26 172.43 o 26 4 0 5193.09 5581.90 165.36 o 28 4 0 516.24 455.82 81.10 o 30 4 0 1113.92 1188.06 89.70 o 32 4 0 195.67 235.12 46.59 o 34 4 0 23.12 42.33 40.73 o 36 4 0 302.29 300.55 40.28 o 38 4 0 192.23 211.08 23.06 o 40 4 0 87.82 102.88 27.39 o 42 4 0 179.37 140.05 30.03 o 23 5 0 931.52 1064.52 83.31 o 25 5 0 2161.53 2225.52 99.43 o 27 5 0 783.89 661.63 43.04 o 29 5 0 352.05 331.66 35.11 o 31 5 0 507.00 478.23 56.85 o 35 5 0 202.72 217.87 37.42 o 12 6 0 2332.58 2122.83 81.55 o 14 6 0 99.65 118.62 45.97 o 16 6 0 90.68 109.69 39.92 o 18 6 0 547.28 495.02 52.69 o 20 6 0 941.52 800.66 52.22 o -11 -7 1 113.43 83.52 27.12 o -9 -7 1 769.65 659.68 54.18 o -7 -7 1 505.40 409.56 26.16 o -5 -7 1 334.27 290.19 22.63 o -3 -7 1 601.65 593.85 25.51 o -1 -7 1 386.53 343.50 23.92 o 1 -7 1 333.81 323.31 23.79 o 3 -7 1 497.75 491.14 24.27 o 5 -7 1 204.56 214.71 21.74 o 7 -7 1 929.37 759.84 48.26 o 9 -7 1 357.29 351.03 37.06 o 11 -7 1 313.59 297.33 41.68 o -28 -6 1 476.70 479.05 57.48 o -26 -6 1 310.20 331.29 35.71 o -24 -6 1 226.36 277.22 29.72 o -22 -6 1 1000.77 954.32 41.43 o -20 -6 1 2816.67 2957.19 64.36 o -18 -6 1 669.93 744.54 41.13 o -16 -6 1 206.12 142.23 46.07 o -14 -6 1 640.65 591.20 59.87 o -12 -6 1 462.12 442.09 47.75 o -10 -6 1 197.55 177.75 21.27 o -8 -6 1 338.12 309.90 29.08 o -6 -6 1 195.85 200.55 34.33 o -4 -6 1 110.47 96.19 44.66 o -2 -6 1 6.72 -24.92 46.00 o 0 -6 1 78.54 114.94 45.54 o 2 -6 1 626.43 549.15 43.16 o 4 -6 1 240.95 231.67 40.72 o 6 -6 1 5.15 25.54 34.54 o 8 -6 1 22.17 19.09 27.74 o 10 -6 1 230.88 258.35 31.69 o 12 -6 1 589.26 605.69 26.73 o 14 -6 1 265.66 304.28 23.52 o 16 -6 1 53.78 49.51 21.98 o 18 -6 1 563.27 578.63 31.53 o 20 -6 1 253.41 216.52 52.78 o 22 -6 1 37.37 8.40 23.11 o 24 -6 1 942.53 989.71 41.13 o 26 -6 1 146.55 105.18 27.24 o 28 -6 1 165.60 196.48 40.11 o -37 -5 1 1897.58 1970.10 70.11 o -35 -5 1 255.18 287.57 21.80 o -33 -5 1 548.64 566.33 24.74 o -31 -5 1 445.67 476.57 24.98 o -29 -5 1 69.05 66.40 20.14 o -27 -5 1 3482.39 3725.93 94.33 o -25 -5 1 1240.91 1215.53 35.86 o -23 -5 1 1521.61 1540.76 38.08 o -21 -5 1 2600.26 2736.73 45.63 o -19 -5 1 4573.50 4768.51 60.82 o -17 -5 1 158.09 120.88 22.66 o -15 -5 1 4234.44 4149.50 51.64 o -13 -5 1 8018.23 8098.70 62.42 o -11 -5 1 1380.11 1275.44 32.23 o -9 -5 1 4662.41 4545.43 49.70 o -7 -5 1 9245.82 9226.32 69.10 o -5 -5 1 4085.57 4086.06 52.14 o -3 -5 1 3967.27 3957.18 50.18 o -1 -5 1 15013.28 15510.06 108.45 o 1 -5 1 627.75 640.67 27.56 o 3 -5 1 4446.42 4641.89 47.10 o 5 -5 1 1564.09 1630.32 38.79 o 7 -5 1 4725.08 4910.97 55.37 o 9 -5 1 7242.45 7450.83 96.74 o 11 -5 1 8523.13 8521.71 68.76 o 13 -5 1 6032.48 6039.47 53.45 o 15 -5 1 771.62 749.71 25.37 o 17 -5 1 2131.69 2249.98 33.83 o 19 -5 1 470.54 488.90 29.25 o 21 -5 1 702.68 777.45 31.14 o 23 -5 1 353.50 331.99 26.94 o 25 -5 1 814.84 821.89 34.67 o 27 -5 1 318.89 337.76 25.78 o 29 -5 1 202.09 197.47 23.17 o 31 -5 1 771.53 913.58 57.98 o 33 -5 1 356.37 378.75 29.01 o 35 -5 1 13.23 0.24 19.47 o -42 -4 1 206.77 213.83 20.97 o -40 -4 1 648.51 734.34 54.51 o -38 -4 1 205.95 240.12 37.91 o -36 -4 1 8.32 -2.12 25.94 o -34 -4 1 872.54 923.40 35.99 o -32 -4 1 408.16 428.07 26.44 o -30 -4 1 377.31 329.67 27.57 o -28 -4 1 1311.06 1294.83 37.99 o -26 -4 1 1217.15 1172.57 39.50 o -24 -4 1 20.66 25.64 25.80 o -22 -4 1 1152.83 1225.67 44.01 o -20 -4 1 1891.92 1865.26 33.93 o -18 -4 1 106.25 104.15 20.63 o -16 -4 1 741.55 729.46 24.98 o -14 -4 1 1138.21 1076.06 26.11 o -12 -4 1 1391.09 1256.43 27.54 o -10 -4 1 164.72 160.22 26.27 o -8 -4 1 233.86 218.70 68.28 o -6 -4 1 105.40 23.95 60.70 o -4 -4 1 108.98 153.85 171.63 o -2 -4 1 43.88 -169.93 203.92 o 0 -4 1 184.36 73.16 107.53 o 2 -4 1 378.17 477.67 102.09 o 4 -4 1 652.38 706.09 127.14 o 6 -4 1 15.40 29.05 46.74 o 8 -4 1 7.29 -8.69 60.67 o 10 -4 1 1135.69 1148.49 49.86 o 12 -4 1 1951.35 1831.56 47.63 o 14 -4 1 539.25 499.04 22.48 o 16 -4 1 360.05 351.59 24.82 o 18 -4 1 937.38 922.10 29.46 o 20 -4 1 281.18 248.51 25.43 o 22 -4 1 495.42 458.42 28.56 o 24 -4 1 770.74 808.05 29.55 o 26 -4 1 2125.61 2216.52 52.02 o 28 -4 1 632.71 648.55 29.61 o 30 -4 1 984.63 1062.22 33.08 o 32 -4 1 508.15 505.12 27.68 o 34 -4 1 282.46 338.48 33.25 o 36 -4 1 495.83 615.80 52.59 o 38 -4 1 1406.61 1494.77 93.41 o 40 -4 1 48.95 67.27 25.78 o 42 -4 1 1705.63 1685.81 54.35 o -45 -3 1 145.40 176.13 36.17 o -43 -3 1 181.02 288.79 54.82 o -41 -3 1 175.84 204.36 30.16 o -39 -3 1 254.45 249.12 28.50 o -37 -3 1 448.79 459.32 31.16 o -35 -3 1 849.47 876.09 32.68 o -33 -3 1 124.74 123.33 23.96 o -31 -3 1 451.49 457.29 25.86 o -29 -3 1 529.66 486.06 24.39 o -27 -3 1 1204.83 1150.58 27.29 o -25 -3 1 496.49 505.82 22.66 o -23 -3 1 459.80 445.55 22.55 o -21 -3 1 532.10 504.68 46.85 o -19 -3 1 1920.36 2006.83 83.73 o -17 -3 1 1492.99 1583.08 56.55 o -15 -3 1 5053.14 5546.10 67.72 o -13 -3 1 4340.64 4794.43 69.00 o -11 -3 1 2515.02 2436.37 73.16 o -9 -3 1 32716.06 37234.75 616.96 o -7 -3 1 188.16 210.06 30.07 o -5 -3 1 56.54 52.20 30.25 o -3 -3 1 3724.02 3580.05 88.63 o -1 -3 1 1219.58 1117.80 40.34 o 1 -3 1 10311.52 10703.04 211.80 o 3 -3 1 12775.48 13607.66 206.78 o 5 -3 1 8645.21 9578.13 211.37 o 7 -3 1 4966.37 5039.45 206.34 o 9 -3 1 10998.16 11557.61 264.31 o 11 -3 1 210.66 326.93 54.20 o 13 -3 1 4769.74 4536.11 126.13 o 15 -3 1 4744.86 4804.19 103.60 o 17 -3 1 2152.25 2346.26 52.62 o 19 -3 1 9883.39 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