#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181289 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/67/2236711.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_2236711_Fobs loop_ _publ_author_name 'Anuradha, N.' 'Thiruvalluvar, A.' 'Chitra, S.' 'Devanathan, D.' 'Falola, Oluwaseun O.' 'Butcher, R.J.' _publ_section_title ; 1-[4-(4-Isopropylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone ; _journal_coeditor_code WN2487 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2641 _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 90.370 _cell_angle_gamma 90.000 _cell_length_a 26.8413 _cell_length_b 9.5657 _cell_length_c 12.0764 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8035 _cod_data_source_file wn2487Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tuabip in C 2/c Z=8 C16H20N2O1S1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.89 _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 2 0 0 33183.10 23774.41 101.39 o 4 0 0 10757.23 10635.41 98.25 o 6 0 0 21986.40 19513.58 163.15 o 8 0 0 85547.97 65253.36 349.26 o 10 0 0 19677.65 19309.95 216.42 o 12 0 0 10274.63 10295.71 176.64 o 14 0 0 8118.60 8685.29 179.32 o 16 0 0 202.46 285.23 35.53 o 18 0 0 778.59 757.87 63.10 o 20 0 0 5529.10 5082.96 127.01 o 22 0 0 1382.54 1299.86 61.93 o 24 0 0 5361.95 4937.70 123.68 o 26 0 0 1818.68 1680.35 72.53 o 28 0 0 1.67 -0.08 7.89 o 30 0 0 94.86 73.48 14.49 o 32 0 0 1280.95 1349.55 47.43 o 1 1 0 377.96 555.84 12.50 o 3 1 0 1343.69 1588.40 38.22 o 5 1 0 262.75 349.74 21.62 o 7 1 0 33007.27 30736.26 163.80 o 9 1 0 9761.15 10369.93 182.68 o 11 1 0 234.02 257.15 19.92 o 13 1 0 2732.00 2762.75 69.63 o 15 1 0 3064.03 2992.78 110.43 o 17 1 0 10039.72 9497.51 212.71 o 19 1 0 2589.28 2520.49 66.06 o 21 1 0 70.32 66.20 9.59 o 23 1 0 244.70 259.42 20.22 o 25 1 0 2192.29 1953.31 55.10 o 27 1 0 13.21 16.08 5.99 o 29 1 0 25.76 13.29 6.43 o 31 1 0 139.04 108.06 11.54 o 33 1 0 1111.85 1251.65 40.32 o 0 2 0 1158.49 1590.75 26.18 o 2 2 0 43636.29 39593.03 642.53 o 4 2 0 43.27 46.05 10.03 o 6 2 0 19.30 33.67 8.89 o 8 2 0 1.49 7.73 7.46 o 10 2 0 1.68 1.59 5.33 o 12 2 0 2905.86 3305.35 106.92 o 14 2 0 2724.48 2826.43 107.85 o 16 2 0 1561.35 1420.38 82.34 o 18 2 0 2272.68 2199.27 108.22 o 20 2 0 34.59 62.35 12.29 o 22 2 0 4152.71 4057.23 77.04 o 24 2 0 125.00 99.94 17.19 o 26 2 0 48.57 34.86 6.69 o 28 2 0 43.64 60.99 9.53 o 30 2 0 327.04 315.44 28.68 o 32 2 0 135.43 106.77 14.71 o 1 3 0 19820.97 20277.62 112.17 o 3 3 0 151.78 177.64 11.70 o 5 3 0 13783.94 14698.18 384.16 o 7 3 0 1069.71 1117.82 55.73 o 9 3 0 1141.04 1186.00 61.47 o 11 3 0 687.09 763.68 54.06 o 13 3 0 4219.81 4346.64 136.16 o 15 3 0 7274.21 7035.26 186.10 o 17 3 0 6590.69 6653.04 158.46 o 19 3 0 781.35 666.53 31.38 o 21 3 0 1549.20 1467.13 67.84 o 23 3 0 29.87 20.03 7.64 o 25 3 0 18.36 24.76 13.70 o 27 3 0 373.62 350.71 33.76 o 29 3 0 172.74 162.94 22.22 o 31 3 0 174.53 170.64 18.72 o 0 4 0 10565.50 12433.69 130.99 o 2 4 0 4503.86 5422.62 62.40 o 4 4 0 57.14 29.54 6.48 o 6 4 0 56.76 52.21 14.70 o 8 4 0 3781.75 4614.48 82.64 o 10 4 0 580.99 565.43 31.71 o 12 4 0 1265.54 1424.75 54.36 o 14 4 0 1.54 7.06 6.23 o 16 4 0 1187.39 1259.38 57.94 o 18 4 0 7.88 0.04 5.05 o 20 4 0 75.55 81.83 12.07 o 22 4 0 677.25 598.98 44.88 o 24 4 0 111.07 87.90 18.68 o 26 4 0 319.10 319.18 32.06 o 28 4 0 169.14 197.61 22.87 o 30 4 0 2.04 0.94 4.99 o 1 5 0 1892.38 1677.39 81.28 o 3 5 0 3721.57 4016.21 126.83 o 5 5 0 3040.45 3191.36 116.10 o 7 5 0 1014.35 1042.55 68.68 o 9 5 0 854.97 807.80 62.35 o 11 5 0 463.04 495.25 50.61 o 13 5 0 2.80 2.79 4.89 o 15 5 0 10545.30 9976.01 143.87 o 17 5 0 799.58 773.43 30.20 o 19 5 0 41.45 83.29 37.70 o 21 5 0 119.66 119.12 14.04 o 23 5 0 222.62 225.45 18.70 o 25 5 0 1611.26 1627.27 66.03 o 27 5 0 1206.18 1198.92 51.15 o 29 5 0 549.88 654.46 22.98 o 0 6 0 944.43 871.88 65.42 o 2 6 0 1506.50 1396.81 82.28 o 4 6 0 2970.07 3068.73 124.27 o 6 6 0 812.89 803.53 65.14 o 8 6 0 471.72 431.80 48.79 o 10 6 0 120.58 99.06 12.05 o 12 6 0 685.68 634.56 29.26 o 14 6 0 266.86 263.88 19.58 o 16 6 0 4153.05 3783.94 117.67 o 18 6 0 355.03 343.59 36.55 o 20 6 0 1390.25 1359.04 68.78 o 22 6 0 2399.39 2612.90 59.88 o 24 6 0 720.91 840.26 30.73 o 26 6 0 313.70 321.67 27.59 o 28 6 0 76.45 86.54 12.03 o 1 7 0 5.01 16.95 15.20 o 3 7 0 0.42 1.48 10.07 o 5 7 0 461.69 383.43 21.85 o 7 7 0 4492.84 4360.20 75.03 o 9 7 0 95.60 66.77 10.51 o 11 7 0 51.29 76.99 11.34 o 13 7 0 2884.43 2692.58 72.26 o 15 7 0 11.31 19.88 26.64 o 17 7 0 109.36 102.16 14.45 o 19 7 0 0.11 8.18 6.00 o 21 7 0 2006.45 1995.51 54.19 o 23 7 0 3.91 0.17 4.19 o 25 7 0 46.58 67.22 11.88 o 0 8 0 6376.29 6657.31 363.71 o 2 8 0 1529.12 1549.99 50.03 o 4 8 0 119.18 133.19 16.35 o 6 8 0 1639.20 1525.77 52.76 o 8 8 0 727.40 616.97 34.71 o 10 8 0 6.21 8.27 8.59 o 12 8 0 0.99 1.15 6.49 o 14 8 0 388.89 457.39 46.12 o 16 8 0 1402.05 1574.05 85.24 o 18 8 0 829.33 867.47 35.76 o 20 8 0 868.47 1025.30 59.21 o 22 8 0 401.06 391.45 19.27 o 1 9 0 92.42 67.52 11.32 o 3 9 0 372.19 339.84 39.62 o 5 9 0 10.81 12.54 13.56 o 7 9 0 4421.61 4104.30 147.74 o 9 9 0 5.95 10.29 7.96 o 11 9 0 518.15 477.31 39.79 o 13 9 0 103.77 94.67 23.23 o 15 9 0 1.73 40.24 14.42 o 17 9 0 1178.65 1294.80 62.84 o 19 9 0 740.25 759.21 42.96 o 21 9 0 1251.26 1489.74 48.64 o 0 10 0 1151.60 1102.33 57.54 o 2 10 0 1022.15 1017.05 39.19 o 4 10 0 60.19 58.80 8.26 o 6 10 0 11.06 15.60 7.21 o 8 10 0 68.27 51.62 10.61 o 10 10 0 0.31 -8.59 8.59 o 12 10 0 8.75 3.70 8.39 o 14 10 0 1045.35 1233.13 57.40 o 16 10 0 2.55 1.59 7.05 o 18 10 0 213.44 226.14 18.89 o 1 11 0 1842.34 2159.25 45.31 o 3 11 0 117.41 150.19 21.76 o 5 11 0 1426.63 1470.26 52.27 o 7 11 0 127.14 132.44 15.97 o 9 11 0 246.85 224.35 21.02 o 11 11 0 1.67 10.86 6.74 o -33 1 1 140.82 140.46 14.21 o -31 1 1 939.21 1000.12 31.90 o -29 1 1 1345.85 1321.68 41.73 o -27 1 1 233.74 241.82 20.01 o -25 1 1 350.53 344.75 23.51 o -23 1 1 1236.02 1054.01 41.04 o -21 1 1 537.03 559.76 23.61 o -19 1 1 1500.28 1550.50 39.90 o -17 1 1 3731.84 3627.54 129.08 o -15 1 1 4424.31 4652.13 134.98 o -13 1 1 5065.53 5571.17 134.87 o -11 1 1 6667.13 7087.73 137.70 o -9 1 1 44409.32 40125.31 292.11 o -7 1 1 104903.95 79668.32 357.20 o -5 1 1 45536.70 40384.63 217.15 o -3 1 1 6718.43 7036.22 180.81 o -1 1 1 11127.13 11205.05 194.35 o 1 1 1 21352.06 20912.99 338.71 o 3 1 1 1682.50 1786.25 43.52 o 5 1 1 1396.11 1633.55 36.64 o 7 1 1 752.11 783.03 27.29 o 9 1 1 1374.36 1459.68 41.91 o 11 1 1 51.37 99.07 25.32 o 13 1 1 7391.27 7724.94 119.26 o 15 1 1 2514.59 2393.26 72.19 o 17 1 1 2320.57 2021.33 100.51 o 19 1 1 2903.15 2705.95 126.97 o 21 1 1 106.33 127.23 11.91 o 23 1 1 51.21 54.26 9.60 o 25 1 1 435.35 429.20 21.33 o 27 1 1 1.19 -0.59 4.18 o 29 1 1 98.55 76.54 11.28 o 31 1 1 15.68 10.32 3.46 o -32 2 1 118.39 102.98 13.67 o -30 2 1 19.85 7.32 5.78 o -28 2 1 42.10 52.23 7.60 o -26 2 1 339.20 374.53 32.76 o -24 2 1 6777.54 6073.16 196.00 o -22 2 1 4948.84 4665.44 119.76 o -20 2 1 83.11 72.53 8.54 o -18 2 1 709.85 659.66 29.54 o -16 2 1 597.56 576.69 51.20 o -14 2 1 2144.37 2366.84 96.19 o -12 2 1 318.66 430.68 37.57 o -10 2 1 9049.21 9239.38 156.84 o -8 2 1 1431.83 1256.55 53.36 o -6 2 1 21723.79 20993.92 137.87 o -4 2 1 10078.23 11005.40 223.63 o -2 2 1 13925.42 14558.84 92.74 o 0 2 1 462.29 592.49 24.24 o 2 2 1 89.60 171.70 17.26 o 4 2 1 783.56 932.79 40.96 o 6 2 1 17807.76 18574.29 196.88 o 8 2 1 4508.68 4869.77 111.89 o 10 2 1 14709.32 15408.59 217.23 o 12 2 1 63.66 10.87 10.89 o 14 2 1 341.97 282.32 35.80 o 16 2 1 46.15 55.37 16.85 o 18 2 1 18.33 10.42 8.71 o 20 2 1 427.26 442.69 29.84 o 22 2 1 210.32 160.93 24.26 o 24 2 1 3283.85 3077.02 232.41 o 26 2 1 214.72 197.02 17.59 o 28 2 1 98.25 99.56 20.01 o 30 2 1 3.26 9.34 7.73 o 32 2 1 237.74 238.81 20.13 o -31 3 1 169.94 191.96 19.17 o -29 3 1 255.92 250.14 26.56 o -27 3 1 549.84 552.97 26.99 o -25 3 1 32.55 43.87 9.42 o -23 3 1 913.76 946.53 51.77 o -21 3 1 245.44 226.78 16.66 o -19 3 1 903.11 896.04 28.57 o -17 3 1 37.65 66.01 9.70 o -15 3 1 132.79 122.41 16.99 o -13 3 1 918.64 931.65 43.33 o -11 3 1 3993.57 4548.48 88.63 o -9 3 1 2628.63 3139.40 67.87 o -7 3 1 166.33 195.76 16.16 o -5 3 1 1111.65 1351.17 37.75 o -3 3 1 1291.55 1400.25 27.68 o -1 3 1 3330.85 3590.56 62.44 o 1 3 1 461.08 479.80 11.16 o 3 3 1 13711.98 13475.03 89.75 o 5 3 1 3529.97 4217.29 105.58 o 7 3 1 2630.18 2762.12 90.42 o 9 3 1 6.30 22.17 11.59 o 11 3 1 5356.44 5656.85 150.04 o 13 3 1 42.77 46.44 16.54 o 15 3 1 412.07 379.32 45.30 o 17 3 1 524.46 541.82 57.08 o 19 3 1 1.31 -1.28 4.57 o 21 3 1 580.47 538.36 43.10 o 23 3 1 33.15 33.66 14.13 o 25 3 1 200.55 197.28 27.70 o 27 3 1 496.57 506.08 41.13 o 29 3 1 76.93 63.25 15.62 o 31 3 1 193.59 206.63 20.43 o -30 4 1 293.11 262.85 21.22 o -28 4 1 4.15 6.65 8.23 o -26 4 1 680.14 743.95 46.97 o -24 4 1 4215.32 4275.49 117.18 o -22 4 1 3916.99 3602.22 85.42 o -20 4 1 6001.28 5530.90 133.35 o -18 4 1 130.02 136.67 20.01 o -16 4 1 4128.76 3928.26 102.07 o -14 4 1 1465.78 1490.89 59.62 o -12 4 1 5548.30 5608.59 140.72 o -10 4 1 629.15 648.91 34.39 o -8 4 1 6858.86 7617.09 199.32 o -6 4 1 28.35 13.96 5.09 o -4 4 1 401.88 267.50 17.94 o -2 4 1 8539.41 9096.63 298.88 o 0 4 1 3717.67 4106.37 63.19 o 2 4 1 16507.89 17706.54 240.01 o 4 4 1 3057.03 3630.88 161.75 o 6 4 1 1042.31 1380.41 39.35 o 8 4 1 15149.25 16119.56 645.71 o 10 4 1 789.44 870.04 61.72 o 12 4 1 7072.79 7331.15 192.30 o 14 4 1 4320.13 3938.18 146.27 o 16 4 1 184.39 183.64 17.81 o 18 4 1 2407.90 2204.27 45.91 o 20 4 1 1849.72 1742.13 75.35 o 22 4 1 332.19 282.19 32.39 o 24 4 1 715.47 687.43 48.44 o 26 4 1 3.05 8.81 9.69 o 28 4 1 83.73 100.69 16.99 o 30 4 1 29.76 27.78 6.30 o -29 5 1 1230.14 1316.18 31.13 o -27 5 1 1322.56 1524.13 55.70 o -25 5 1 12.23 23.16 9.16 o -23 5 1 3.21 9.94 4.93 o -21 5 1 85.72 83.67 24.44 o -19 5 1 132.67 126.21 14.46 o -17 5 1 426.96 404.15 22.16 o -15 5 1 0.18 -6.60 6.60 o -13 5 1 3722.45 3745.53 82.73 o -11 5 1 15.20 3.19 6.02 o -9 5 1 3840.15 4352.59 282.35 o -7 5 1 7084.20 7155.12 174.41 o -5 5 1 9716.73 9847.01 198.91 o -3 5 1 6744.20 7469.49 168.33 o -1 5 1 1252.06 1310.97 70.15 o 1 5 1 8969.85 10920.14 463.79 o 3 5 1 297.56 262.62 32.58 o 5 5 1 5346.48 6022.66 163.59 o 7 5 1 206.52 256.78 35.76 o 9 5 1 1122.19 1365.33 82.91 o 11 5 1 214.39 179.55 31.27 o 13 5 1 146.34 185.86 15.34 o 15 5 1 4593.79 4355.09 70.22 o 17 5 1 11.55 2.77 4.24 o 19 5 1 2766.53 2852.73 67.49 o 21 5 1 1277.57 1377.08 66.79 o 23 5 1 29.97 36.43 12.81 o 25 5 1 18.35 20.78 10.02 o 27 5 1 184.24 204.15 16.12 o 29 5 1 10.82 8.33 5.72 o -28 6 1 290.63 407.21 23.10 o -26 6 1 31.02 49.47 11.17 o -24 6 1 32.37 39.58 11.24 o -22 6 1 498.26 541.84 41.98 o -20 6 1 5.74 0.29 10.34 o -18 6 1 31.87 44.77 14.33 o -16 6 1 722.36 689.88 51.29 o -14 6 1 2059.59 2038.99 53.66 o -12 6 1 932.44 858.77 33.87 o -10 6 1 125.24 128.22 13.08 o -8 6 1 1606.72 1390.14 85.92 o -6 6 1 1794.91 1878.17 97.07 o -4 6 1 2302.93 2310.98 105.59 o -2 6 1 846.18 681.68 56.91 o 0 6 1 1769.81 2144.95 90.61 o 2 6 1 53.10 87.07 22.29 o 4 6 1 185.14 250.15 36.75 o 6 6 1 3731.37 3567.69 139.81 o 8 6 1 82.81 132.29 27.03 o 10 6 1 581.86 683.11 23.97 o 12 6 1 2.97 3.08 7.01 o 14 6 1 963.28 916.86 56.39 o 16 6 1 1208.18 1019.01 61.61 o 18 6 1 2833.06 2796.81 101.08 o 20 6 1 2137.73 2152.77 64.00 o 22 6 1 109.26 153.83 14.81 o 24 6 1 334.10 331.52 31.93 o 26 6 1 770.97 742.78 26.48 o 28 6 1 748.87 900.36 36.80 o -25 7 1 2007.42 2219.61 41.13 o -23 7 1 589.07 671.19 27.98 o -21 7 1 154.80 189.87 16.72 o -19 7 1 297.27 262.05 21.52 o -17 7 1 169.86 144.11 28.58 o -15 7 1 496.57 515.53 46.39 o -13 7 1 1955.74 1820.41 60.06 o -11 7 1 34.62 22.76 7.15 o -9 7 1 683.42 709.00 31.03 o -7 7 1 3253.53 3302.12 65.28 o -5 7 1 179.93 156.02 17.88 o -3 7 1 3005.67 2937.51 71.52 o -1 7 1 4557.59 4273.01 110.34 o 1 7 1 6358.16 6167.26 103.28 o 3 7 1 1825.70 1560.92 57.20 o 5 7 1 10.16 7.40 8.25 o 7 7 1 3078.50 2992.82 50.68 o 9 7 1 4043.77 3733.86 65.81 o 11 7 1 3798.09 3681.13 59.86 o 13 7 1 4175.87 3951.51 68.43 o 15 7 1 116.56 129.37 21.84 o 17 7 1 1010.46 998.08 42.45 o 19 7 1 1144.08 1084.87 43.03 o 21 7 1 831.77 826.88 35.02 o 23 7 1 311.05 335.10 23.31 o 25 7 1 192.97 204.92 19.79 o -22 8 1 98.03 107.86 15.79 o -20 8 1 18.87 28.23 11.03 o -18 8 1 83.87 88.28 19.22 o -16 8 1 17.33 30.67 14.28 o -14 8 1 617.80 588.50 34.73 o -12 8 1 72.61 78.19 13.91 o -10 8 1 135.90 126.52 16.97 o -8 8 1 1773.90 1745.84 57.70 o -6 8 1 76.74 48.90 10.66 o -4 8 1 873.51 818.46 38.18 o -2 8 1 34.63 29.53 9.21 o 0 8 1 218.74 212.10 19.83 o 2 8 1 327.02 311.52 18.58 o 4 8 1 1235.34 1252.34 46.54 o 6 8 1 859.43 676.47 34.81 o 8 8 1 5185.00 4839.28 94.45 o 10 8 1 236.77 241.19 17.35 o 12 8 1 3404.37 3132.51 126.31 o 14 8 1 3465.31 3432.96 83.83 o 16 8 1 4098.15 4023.21 108.21 o 18 8 1 218.41 203.24 18.63 o 20 8 1 130.18 112.26 12.17 o 22 8 1 838.88 845.47 28.32 o -21 9 1 550.64 633.85 32.06 o -19 9 1 118.18 134.27 19.34 o -17 9 1 790.02 814.83 49.63 o -15 9 1 1.95 14.07 10.11 o -13 9 1 215.72 268.75 32.86 o -11 9 1 1552.54 1555.62 53.62 o -9 9 1 4464.79 4258.86 89.00 o -7 9 1 333.46 306.05 24.43 o -5 9 1 772.86 739.82 51.05 o -3 9 1 153.55 127.41 28.13 o -1 9 1 181.03 197.08 25.82 o 1 9 1 160.21 178.45 17.81 o 3 9 1 711.86 723.79 35.32 o 5 9 1 1894.36 1742.70 55.81 o 7 9 1 577.60 491.49 30.44 o 9 9 1 1100.19 1204.26 46.75 o 11 9 1 448.24 537.88 48.17 o 13 9 1 1421.33 1395.14 73.60 o 15 9 1 502.91 506.79 43.42 o 17 9 1 907.07 886.96 52.29 o 19 9 1 154.33 148.07 19.73 o 21 9 1 2.75 9.62 6.71 o -18 10 1 4.97 4.48 4.07 o -16 10 1 40.54 33.84 10.50 o -14 10 1 521.07 612.52 40.36 o -12 10 1 28.25 55.37 14.64 o -10 10 1 628.05 656.67 31.18 o -8 10 1 170.93 205.86 18.20 o -6 10 1 190.56 227.92 19.32 o -4 10 1 1870.51 1921.65 173.50 o -2 10 1 1820.22 1887.30 98.54 o 0 10 1 1185.01 1242.97 42.86 o 2 10 1 450.80 433.27 20.63 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