#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:36:36 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/39/2233900.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_2233900_Fobs loop_ _publ_author_name 'Al-Salahi, Rashad' 'Al-Omar, Mohamed' 'El-Subbagh, Hussein' 'Hemamalini, Madhukar' 'Fun, Hoong-Kun' _publ_section_title ; 3-Benzyl-6-methyl-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one ; _journal_coeditor_code IS5070 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o717 _journal_page_last o718 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.532 _cell_angle_gamma 90.000 _cell_length_a 24.2438 _cell_length_b 5.1618 _cell_length_c 24.4265 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8212 _cod_data_source_file is5070Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.26 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 8 0 0 444.85 411.89 57.70 o 10 0 0 63.16 8.73 42.78 o 12 0 0 3282.10 3719.99 118.60 o 14 0 0 133.52 143.11 108.98 o 16 0 0 76.37 52.89 106.66 o 18 0 0 2032.57 1952.79 64.18 o 20 0 0 898.27 903.06 86.30 o 22 0 0 486.96 525.96 69.42 o 24 0 0 2.01 26.40 24.35 o 26 0 0 112.90 102.98 40.18 o 1 1 0 7620.04 7307.56 101.71 o 3 1 0 28911.59 28935.83 359.67 o 5 1 0 395.74 374.49 22.27 o 7 1 0 19094.74 20047.90 281.23 o 9 1 0 1674.46 1608.51 65.35 o 11 1 0 2665.96 2734.64 162.68 o 13 1 0 1651.22 1497.55 150.16 o 15 1 0 66.68 43.18 28.99 o 17 1 0 93.08 120.57 16.66 o 19 1 0 1409.92 1491.72 43.67 o 21 1 0 25.27 4.55 21.55 o 23 1 0 205.51 196.39 30.22 o 25 1 0 84.66 123.70 22.14 o 27 1 0 26.52 33.30 36.71 o 0 2 0 3152.31 3410.33 98.84 o 2 2 0 104.30 123.52 27.83 o 4 2 0 1823.76 1829.74 42.68 o 6 2 0 32.63 52.95 26.75 o 8 2 0 22.76 10.45 28.41 o 10 2 0 248.02 179.71 32.22 o 12 2 0 271.22 271.06 23.69 o 14 2 0 14.55 22.66 11.16 o 16 2 0 2086.29 2278.46 101.10 o 18 2 0 64.14 51.77 13.59 o 20 2 0 244.58 223.16 40.93 o 22 2 0 76.15 59.58 21.12 o 24 2 0 49.35 30.72 31.75 o 26 2 0 22.62 14.11 25.90 o 1 3 0 2707.24 2871.49 174.85 o 3 3 0 571.29 516.84 79.93 o 5 3 0 2467.66 3159.81 183.19 o 7 3 0 328.92 364.94 42.83 o 9 3 0 1101.78 1248.25 115.60 o 11 3 0 553.04 628.82 26.02 o 13 3 0 868.45 787.71 24.69 o 15 3 0 5.34 2.36 11.08 o 17 3 0 30.61 33.42 11.75 o 19 3 0 9.19 9.63 10.58 o 21 3 0 17.91 22.26 38.83 o 23 3 0 46.76 33.41 28.37 o 0 4 0 34.38 18.97 38.92 o 2 4 0 756.04 680.81 36.15 o 4 4 0 91.84 53.51 38.83 o 6 4 0 25.85 15.43 39.10 o 8 4 0 2.87 -0.72 13.46 o 10 4 0 5.87 17.45 12.89 o 12 4 0 0.47 -8.99 12.09 o 14 4 0 204.21 187.41 28.34 o 16 4 0 150.41 265.23 38.50 o 18 4 0 82.41 113.77 26.29 o 20 4 0 149.64 199.32 38.93 o 1 5 0 17.87 8.05 27.26 o 3 5 0 9.23 11.31 36.26 o 5 5 0 38.54 34.94 28.86 o 7 5 0 33.17 38.98 34.54 o 9 5 0 3.23 -3.32 31.64 o 11 5 0 3.75 -10.71 31.79 o 13 5 0 20.15 4.27 32.76 o 15 5 0 4.00 3.02 29.02 o 6 6 0 0.09 19.99 68.81 o -27 1 1 121.39 137.75 26.21 o -25 1 1 6.16 -2.37 16.02 o -23 1 1 117.06 107.94 24.89 o -21 1 1 20.74 16.53 18.22 o -19 1 1 2134.33 1960.66 71.68 o -17 1 1 91.90 88.24 13.72 o -15 1 1 43.40 56.63 16.33 o -13 1 1 590.73 738.12 49.44 o -11 1 1 11196.91 11993.52 340.23 o -9 1 1 6022.41 6157.33 265.17 o -7 1 1 3742.52 4181.14 74.88 o -5 1 1 20534.13 21102.30 281.25 o -3 1 1 2615.11 2704.86 48.33 o -1 1 1 947.29 881.29 21.46 o 1 1 1 1310.84 1465.38 34.00 o 3 1 1 24770.75 26386.03 331.40 o 5 1 1 10797.53 11724.26 157.95 o 7 1 1 1856.55 2016.66 64.39 o 9 1 1 5358.46 5187.39 132.34 o 11 1 1 126.08 58.70 50.49 o 13 1 1 0.42 19.95 24.36 o 15 1 1 1.66 -0.34 13.10 o 17 1 1 99.60 77.11 19.14 o 19 1 1 3934.76 4345.06 180.33 o 21 1 1 49.30 48.15 24.15 o 23 1 1 22.08 28.70 22.99 o 25 1 1 71.87 93.13 26.78 o -26 2 1 76.73 63.30 28.46 o -24 2 1 95.39 121.32 25.99 o -22 2 1 179.02 217.98 30.13 o -20 2 1 7.29 -9.18 10.59 o -18 2 1 520.77 509.17 25.29 o -16 2 1 2020.58 2131.72 89.39 o -14 2 1 282.53 291.06 20.14 o -12 2 1 3879.12 3840.21 284.19 o -10 2 1 770.80 618.85 89.13 o -8 2 1 21.83 12.83 25.97 o -6 2 1 2884.72 2994.37 85.15 o -4 2 1 4098.78 4170.83 63.46 o -2 2 1 1620.26 1631.97 63.24 o 0 2 1 354.86 331.70 23.93 o 2 2 1 2240.38 2324.65 81.68 o 4 2 1 2725.88 3293.89 71.11 o 6 2 1 12783.01 14616.48 236.17 o 8 2 1 8614.83 10402.54 340.52 o 10 2 1 166.90 146.16 13.00 o 12 2 1 602.24 534.23 42.31 o 14 2 1 487.84 491.18 23.53 o 16 2 1 69.14 55.57 15.15 o 18 2 1 7.79 37.56 12.62 o 20 2 1 54.29 35.63 16.85 o 22 2 1 8.91 23.93 12.55 o 24 2 1 79.65 46.29 27.29 o -23 3 1 31.46 57.28 28.17 o -21 3 1 11.63 -3.06 11.13 o -19 3 1 51.42 36.12 11.23 o -17 3 1 36.88 25.75 20.19 o -15 3 1 37.04 61.26 20.37 o -13 3 1 27.95 19.65 11.92 o -11 3 1 329.74 280.68 32.86 o -9 3 1 224.39 171.40 23.48 o -7 3 1 57.68 52.28 13.00 o -5 3 1 712.85 768.59 90.72 o -3 3 1 256.18 422.18 73.58 o -1 3 1 1286.23 1424.60 79.89 o 1 3 1 3816.73 4439.88 265.48 o 3 3 1 48.35 124.92 55.74 o 5 3 1 1.45 18.95 14.38 o 7 3 1 11.54 11.81 10.38 o 9 3 1 609.94 626.96 60.53 o 11 3 1 51.89 53.63 12.56 o 13 3 1 1190.87 1313.58 32.93 o 15 3 1 158.32 128.50 35.70 o 17 3 1 25.09 22.21 14.09 o 19 3 1 4.14 20.12 13.10 o 21 3 1 59.87 50.53 11.54 o 23 3 1 13.45 7.60 31.33 o -20 4 1 0.07 -11.78 30.73 o -18 4 1 42.18 40.91 16.52 o -16 4 1 25.86 34.68 17.11 o -14 4 1 143.04 100.45 27.49 o -12 4 1 163.37 157.10 15.22 o -10 4 1 665.08 827.75 68.45 o -8 4 1 2.86 13.03 25.35 o -6 4 1 4.99 3.25 26.18 o -4 4 1 15.71 16.29 27.85 o -2 4 1 373.71 357.77 37.53 o 0 4 1 281.38 246.08 33.25 o 2 4 1 100.85 82.67 39.22 o 4 4 1 0.14 21.91 29.32 o 6 4 1 72.01 56.76 38.87 o 8 4 1 6.11 -12.80 12.80 o 10 4 1 127.56 123.00 14.92 o 12 4 1 362.55 390.09 31.74 o 14 4 1 0.23 -10.58 10.58 o 16 4 1 2.79 6.56 16.79 o 18 4 1 2.94 23.08 10.48 o 20 4 1 133.88 197.91 41.65 o -15 5 1 13.72 20.96 32.12 o -13 5 1 23.94 23.21 39.54 o -11 5 1 11.18 4.32 36.65 o -9 5 1 97.47 62.42 29.64 o -7 5 1 58.30 123.07 46.46 o -5 5 1 12.56 20.79 30.99 o -3 5 1 180.24 151.24 28.61 o -1 5 1 51.93 40.13 39.05 o 1 5 1 60.48 63.07 39.34 o 3 5 1 115.26 105.84 36.69 o 5 5 1 291.97 214.39 38.26 o 7 5 1 27.76 22.38 26.62 o 9 5 1 2.35 19.75 36.16 o 11 5 1 0.35 14.10 36.85 o 13 5 1 0.15 -8.84 31.47 o 15 5 1 0.14 -8.14 26.57 o 6 6 1 0.44 21.39 64.43 o -26 0 2 37.46 71.60 26.98 o -24 0 2 344.52 396.15 30.12 o -22 0 2 36.57 57.04 27.08 o -20 0 2 37.15 39.93 29.73 o -18 0 2 762.31 801.79 59.50 o -16 0 2 4090.29 2858.71 265.42 o -14 0 2 141.30 111.72 111.08 o -10 0 2 1298.29 1761.01 124.93 o -8 0 2 28422.72 27660.58 579.83 o -6 0 2 8958.09 8855.13 218.01 o -4 0 2 17942.68 15266.19 309.31 o -2 0 2 7132.58 7096.27 96.05 o 0 0 2 59881.30 51453.34 1495.15 o 2 0 2 877.79 830.05 26.00 o 10 0 2 6461.05 6861.49 167.80 o 12 0 2 179.70 100.92 102.70 o 14 0 2 206.47 175.69 111.10 o 16 0 2 1.24 -17.85 106.70 o 18 0 2 258.04 242.41 38.82 o 20 0 2 84.69 113.06 38.33 o 22 0 2 2462.92 2540.42 158.09 o 24 0 2 56.41 67.78 40.03 o 26 0 2 44.23 108.27 51.49 o -27 1 2 8.67 -2.50 22.20 o -25 1 2 86.66 103.06 19.52 o -23 1 2 0.75 -18.37 18.37 o -21 1 2 218.28 238.40 22.83 o -19 1 2 155.00 126.19 18.64 o -17 1 2 513.42 514.54 44.84 o -15 1 2 3016.77 3104.61 105.96 o -13 1 2 567.39 595.85 66.47 o -11 1 2 1602.79 1752.59 126.91 o -9 1 2 32.57 25.73 35.99 o -7 1 2 11.59 12.72 26.68 o -5 1 2 2906.86 3112.64 100.40 o -3 1 2 29905.61 29890.51 597.98 o -1 1 2 4977.21 4517.24 98.76 o 1 1 2 6898.62 6915.35 99.74 o 3 1 2 32811.33 33863.15 425.44 o 5 1 2 1453.58 1332.18 35.08 o 7 1 2 994.43 1202.56 55.15 o 9 1 2 1391.14 1272.98 71.88 o 11 1 2 2754.83 2825.13 137.21 o 13 1 2 345.41 286.71 21.22 o 15 1 2 1318.67 1186.02 68.05 o 17 1 2 58.39 52.04 13.53 o 19 1 2 674.97 657.15 43.57 o 21 1 2 30.79 9.76 24.86 o 23 1 2 74.90 72.61 22.40 o 25 1 2 15.08 32.03 27.22 o -26 2 2 2.06 -4.08 24.70 o -24 2 2 2.21 9.08 11.55 o -22 2 2 176.69 137.47 13.33 o -20 2 2 801.13 874.37 51.63 o -18 2 2 0.97 -11.30 11.30 o -16 2 2 4984.22 5059.29 131.01 o -14 2 2 1.60 16.24 14.18 o -12 2 2 21.12 9.89 12.45 o -10 2 2 1729.68 1818.67 85.35 o -8 2 2 66.15 44.76 25.98 o -6 2 2 27.84 54.99 22.41 o -4 2 2 313.40 386.19 58.72 o -2 2 2 3598.65 3503.11 92.27 o 2 2 2 0.28 4.62 21.37 o 4 2 2 3650.76 3901.24 84.95 o 6 2 2 5399.14 6603.04 140.03 o 8 2 2 5231.42 5943.30 171.63 o 10 2 2 288.10 227.71 16.02 o 12 2 2 2.86 8.74 14.03 o 14 2 2 926.81 1015.97 36.65 o 16 2 2 2.50 5.28 12.64 o 18 2 2 50.61 37.15 12.37 o 20 2 2 0.08 27.51 18.19 o 22 2 2 29.30 14.78 11.95 o 24 2 2 0.58 -10.38 28.90 o -23 3 2 77.41 82.14 32.00 o -21 3 2 288.56 362.17 47.01 o -19 3 2 111.76 120.89 22.98 o -17 3 2 112.30 129.08 34.10 o -15 3 2 16.33 0.91 10.72 o -13 3 2 1036.44 1142.67 57.51 o -11 3 2 403.94 453.22 55.73 o -9 3 2 1638.89 1489.95 192.65 o -7 3 2 873.74 887.38 66.11 o -5 3 2 3848.47 4735.36 183.40 o -3 3 2 3618.95 3463.33 120.01 o -1 3 2 21.06 15.88 36.01 o 1 3 2 960.17 864.34 65.73 o 3 3 2 307.22 432.85 78.06 o 5 3 2 29.89 54.26 12.01 o 7 3 2 7.81 1.36 10.52 o 9 3 2 174.37 184.05 20.81 o 11 3 2 49.93 34.75 11.47 o 13 3 2 787.69 837.55 40.10 o 15 3 2 468.76 550.99 23.81 o 17 3 2 125.12 102.44 16.81 o 19 3 2 88.03 87.06 14.37 o 21 3 2 5.89 1.44 12.73 o 23 3 2 10.75 9.70 24.69 o -20 4 2 0.01 -17.94 28.71 o -18 4 2 0.03 12.89 13.14 o -16 4 2 152.41 134.19 13.63 o -14 4 2 459.53 531.82 37.81 o -12 4 2 13.49 21.47 11.29 o -10 4 2 348.15 419.10 23.29 o -8 4 2 77.22 73.70 26.16 o -6 4 2 39.93 51.05 30.12 o -4 4 2 1.93 -11.66 25.02 o -2 4 2 105.74 111.33 37.01 o 0 4 2 7.29 4.59 30.99 o 2 4 2 1348.47 1353.63 125.33 o 4 4 2 658.59 518.80 92.84 o 6 4 2 142.16 136.79 42.15 o 8 4 2 101.08 103.09 15.48 o 10 4 2 45.78 64.83 13.97 o 12 4 2 6.60 16.81 11.36 o 14 4 2 39.44 32.34 12.18 o 16 4 2 31.05 17.68 10.35 o 18 4 2 0.75 11.06 9.85 o 20 4 2 111.78 166.65 33.71 o -15 5 2 2.57 16.85 32.91 o -13 5 2 16.38 -14.68 36.41 o -11 5 2 2.89 2.35 40.08 o -9 5 2 24.86 -0.70 33.30 o -7 5 2 14.67 28.26 24.84 o -5 5 2 14.41 16.41 33.54 o -3 5 2 0.11 -7.11 31.19 o -1 5 2 29.75 35.01 42.37 o 1 5 2 3.50 -32.11 32.11 o 3 5 2 32.15 26.35 26.15 o 5 5 2 11.34 -4.65 26.96 o 7 5 2 21.69 30.23 24.99 o 9 5 2 2.32 12.40 27.32 o 11 5 2 76.56 36.81 40.00 o 13 5 2 9.60 3.18 24.35 o 15 5 2 3.40 -23.41 24.77 o 4 6 2 0.07 16.03 27.79 o 6 6 2 16.76 74.34 63.84 o -27 1 3 140.00 137.10 17.03 o -25 1 3 157.68 189.93 21.41 o -23 1 3 176.00 211.72 19.91 o -21 1 3 26.40 24.18 14.35 o -19 1 3 300.97 231.81 23.95 o -17 1 3 13.98 35.68 13.79 o -15 1 3 63.65 52.02 12.99 o -13 1 3 1126.58 878.43 124.84 o -11 1 3 9.48 19.15 29.09 o -9 1 3 6849.87 7909.54 227.83 o -7 1 3 2982.04 3542.85 122.64 o -5 1 3 19902.68 19383.61 605.75 o -3 1 3 1114.24 794.28 47.76 o -1 1 3 7110.38 7500.80 252.90 o 1 1 3 2856.01 2812.30 113.81 o 3 1 3 121984.87 125363.18 1533.08 o 5 1 3 149.80 161.19 18.60 o 7 1 3 374.64 504.56 40.08 o 9 1 3 539.51 533.01 66.83 o 11 1 3 929.39 848.05 221.06 o 13 1 3 587.65 578.28 77.37 o 15 1 3 422.75 319.26 34.96 o 17 1 3 26.38 13.11 12.31 o 19 1 3 797.95 848.27 54.25 o 21 1 3 15.16 23.61 30.58 o 23 1 3 1.66 24.68 22.34 o 25 1 3 158.31 167.81 64.34 o -26 2 3 11.40 1.17 28.03 o -24 2 3 0.88 15.18 10.48 o -22 2 3 115.27 97.82 20.26 o -20 2 3 87.56 67.08 14.30 o -18 2 3 1112.55 1180.04 45.07 o -16 2 3 3711.01 4147.57 177.48 o -14 2 3 965.30 1032.39 59.22 o -12 2 3 491.30 556.89 22.25 o -10 2 3 1254.30 1517.78 112.97 o -8 2 3 968.74 968.99 57.20 o -6 2 3 1502.27 1594.57 173.22 o -4 2 3 1201.05 1076.98 86.26 o -2 2 3 2962.87 3029.68 88.96 o 2 2 3 183.01 204.19 48.83 o 4 2 3 9619.82 11304.25 180.14 o 6 2 3 1806.15 1816.48 123.54 o 8 2 3 440.16 406.87 46.71 o 10 2 3 2284.68 2414.87 172.02 o 12 2 3 1141.49 1240.06 45.60 o 14 2 3 590.09 617.71 40.36 o 16 2 3 342.18 362.04 34.66 o 18 2 3 15.69 51.08 16.26 o 20 2 3 149.47 99.50 33.77 o 22 2 3 51.18 47.19 28.91 o 24 2 3 0.08 7.29 31.55 o -25 3 3 22.08 13.79 24.32 o -23 3 3 140.37 237.93 45.49 o -21 3 3 97.84 81.70 11.85 o -19 3 3 14.55 24.61 17.79 o -17 3 3 437.50 450.86 37.81 o -15 3 3 3.94 22.14 22.46 o -13 3 3 625.88 646.73 36.96 o -11 3 3 1126.91 1011.17 30.17 o -9 3 3 3.32 20.62 11.61 o -7 3 3 195.13 224.88 35.87 o -5 3 3 517.11 477.87 74.41 o -3 3 3 0.95 -7.31 35.69 o -1 3 3 282.53 248.47 45.15 o 1 3 3 250.68 267.23 47.77 o 3 3 3 75.13 65.47 55.84 o 5 3 3 463.19 622.60 79.82 o 7 3 3 11.15 -9.87 10.36 o 9 3 3 74.65 109.79 22.15 o 11 3 3 103.02 128.12 13.80 o 13 3 3 98.16 97.78 15.05 o 15 3 3 2.21 -13.15 16.75 o 17 3 3 56.76 50.07 12.64 o 19 3 3 53.40 26.53 33.94 o 21 3 3 66.50 77.24 35.92 o -22 4 3 13.56 9.96 24.43 o -20 4 3 94.59 44.85 35.72 o -18 4 3 17.75 12.71 11.58 o -16 4 3 4.95 12.22 11.41 o -14 4 3 70.72 62.66 12.77 o -12 4 3 8.80 -11.82 11.82 o -10 4 3 126.50 138.67 25.02 o -8 4 3 0.14 13.42 25.49 o -6 4 3 159.77 166.84 34.62 o -4 4 3 5.98 2.27 28.40 o -2 4 3 437.90 409.53 46.99 o 0 4 3 266.90 221.25 40.92 o 2 4 3 94.16 40.39 25.83 o 4 4 3 389.03 313.33 43.73 o 6 4 3 0.09 10.31 12.47 o 8 4 3 44.18 50.55 12.97 o 10 4 3 0.99 7.70 11.55 o 12 4 3 34.74 43.11 11.88 o 14 4 3 22.10 11.82 10.18 o 16 4 3 62.53 115.01 20.42 o 18 4 3 4.05 4.69 35.54 o -15 5 3 24.95 13.17 36.68 o -13 5 3 100.05 40.97 39.03 o -11 5 3 19.24 17.39 42.05 o -9 5 3 14.27 -0.49 23.67 o -7 5 3 231.01 230.04 34.80 o -5 5 3 128.54 139.49 31.73 o -3 5 3 5.31 -14.39 37.46 o -1 5 3 47.39 51.28 41.38 o 1 5 3 2.73 9.50 32.08 o 3 5 3 44.96 41.96 29.91 o 5 5 3 264.32 289.43 48.38 o 7 5 3 0.63 4.77 30.53 o 9 5 3 24.70 20.81 36.52 o 11 5 3 68.73 38.91 33.14 o 13 5 3 57.86 48.15 25.51 o 15 5 3 6.04 0.88 24.60 o 0 6 3 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