#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207608.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_2207608_Fobs loop_ _publ_author_name 'Swamy, G. Y. S. K.' 'Ravikumar, K.' _publ_section_title ; 2-(4-Hydroxy-3-methoxyphenyl)-1-phenethyl-1,2-dihydroquinazolin-4(3H)-one ; _journal_coeditor_code NC6055 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4238 _journal_page_last o4240 _journal_volume 61 _journal_year 2005 _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 105.504 _cell_angle_gamma 90.000 _cell_length_a 36.1129 _cell_length_b 6.8124 _cell_length_c 15.9313 _exptl_crystal_F_000 1592.00 _reflns_d_resolution_high 0.7566 _[local]_cod_data_source_file nc6055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GY05m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.39 _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 15504.96 0.00 3.47 o 4 0 0 8468.94 9209.52 221.83 o 6 0 0 10407.44 10379.23 186.85 o 8 0 0 70729.76 74635.42 1295.29 o 10 0 0 48067.77 50663.17 990.44 o 12 0 0 4615.67 5044.07 100.83 o 14 0 0 21827.03 25842.79 621.30 o 16 0 0 5241.27 5200.71 108.55 o 18 0 0 3937.95 4792.88 114.38 o 20 0 0 89.52 114.81 22.53 o 22 0 0 100.97 85.24 37.26 o 24 0 0 217.07 262.62 29.46 o 26 0 0 724.72 720.95 62.39 o 28 0 0 66.66 69.32 38.13 o 30 0 0 17.95 1.73 39.86 o 32 0 0 373.19 329.28 58.92 o 34 0 0 3.67 65.86 45.06 o 36 0 0 1089.14 1053.70 88.39 o 38 0 0 36.26 46.79 46.79 o 40 0 0 24.93 -41.59 41.59 o 42 0 0 10.21 -41.59 41.59 o 44 0 0 5.51 0.00 48.53 o 1 1 0 1970.67 2171.99 35.29 o 3 1 0 30315.69 32025.51 397.08 o 5 1 0 2345.83 2463.68 37.25 o 7 1 0 1097.01 1013.85 18.75 o 9 1 0 4473.85 4440.78 56.79 o 11 1 0 1479.08 1419.95 24.89 o 13 1 0 11710.93 12736.39 149.52 o 15 1 0 4202.61 4355.27 59.65 o 17 1 0 775.35 1041.86 23.61 o 19 1 0 3914.75 4518.73 64.00 o 21 1 0 317.04 410.04 17.22 o 23 1 0 13.03 0.21 16.29 o 25 1 0 1.34 25.43 29.13 o 27 1 0 71.74 56.64 25.10 o 29 1 0 168.21 139.54 32.46 o 31 1 0 0.30 -11.39 24.42 o 33 1 0 445.85 409.27 44.12 o 35 1 0 0.06 1.40 45.93 o 37 1 0 83.07 86.31 34.25 o 39 1 0 80.49 92.92 34.91 o 41 1 0 194.45 216.46 42.84 o 43 1 0 113.18 198.68 94.45 o 0 2 0 787.36 703.62 32.93 o 2 2 0 2222.46 2372.24 38.12 o 4 2 0 423.50 380.84 17.13 o 6 2 0 309.00 330.88 13.82 o 8 2 0 3.05 22.03 8.20 o 10 2 0 4.10 2.98 7.86 o 12 2 0 275.31 300.69 12.80 o 14 2 0 181.02 219.13 12.31 o 16 2 0 893.68 898.79 22.80 o 18 2 0 49.75 72.07 10.41 o 20 2 0 1021.38 1092.54 27.80 o 22 2 0 117.81 126.61 16.73 o 24 2 0 54.14 66.61 15.98 o 26 2 0 130.16 86.91 25.34 o 28 2 0 275.16 331.09 23.93 o 30 2 0 14.84 21.70 20.23 o 32 2 0 0.30 -11.86 23.19 o 34 2 0 46.53 45.06 29.41 o 36 2 0 92.08 62.39 46.79 o 38 2 0 44.03 4.46 65.86 o 40 2 0 60.84 118.18 47.66 o 42 2 0 0.07 -3.05 38.13 o 44 2 0 12.95 -12.13 51.99 o 1 3 0 208.74 215.23 15.28 o 3 3 0 2191.73 2240.53 50.32 o 5 3 0 178.56 200.86 12.60 o 7 3 0 925.49 1065.66 26.69 o 9 3 0 5804.65 6475.31 95.12 o 11 3 0 2.79 1.43 10.44 o 13 3 0 574.42 578.04 22.80 o 15 3 0 2.00 6.11 11.13 o 17 3 0 93.20 91.05 19.00 o 19 3 0 294.21 319.37 17.67 o 21 3 0 9.83 12.33 14.09 o 23 3 0 627.50 606.25 28.72 o 25 3 0 996.03 1033.43 37.30 o 27 3 0 797.56 813.88 34.02 o 29 3 0 212.25 257.56 22.90 o 31 3 0 287.00 317.01 31.64 o 33 3 0 188.97 238.12 31.34 o 35 3 0 3.03 2.60 35.53 o 37 3 0 101.95 128.66 36.14 o 39 3 0 99.24 73.65 35.54 o 41 3 0 153.80 181.80 42.26 o 43 3 0 0.31 20.80 50.26 o 0 4 0 2626.15 3168.03 102.25 o 2 4 0 4485.70 4971.03 88.16 o 4 4 0 502.09 592.48 24.16 o 6 4 0 655.86 894.81 52.01 o 8 4 0 16.17 30.12 11.62 o 10 4 0 2357.55 2579.23 50.71 o 12 4 0 1491.33 1414.66 59.93 o 14 4 0 3485.69 3623.96 66.45 o 16 4 0 0.16 9.80 15.84 o 18 4 0 40.43 23.44 12.42 o 20 4 0 42.45 32.86 16.76 o 22 4 0 565.03 550.92 28.33 o 24 4 0 934.14 1025.66 37.30 o 26 4 0 1260.82 1257.80 94.55 o 28 4 0 262.38 265.13 29.31 o 30 4 0 304.19 344.17 32.68 o 32 4 0 89.58 185.77 35.29 o 34 4 0 50.10 88.90 39.86 o 36 4 0 234.96 337.95 64.12 o 38 4 0 1.10 -29.46 36.39 o 40 4 0 88.68 103.98 53.72 o 1 5 0 92.82 75.88 49.39 o 3 5 0 966.63 1004.12 58.92 o 5 5 0 4.00 -5.08 17.03 o 7 5 0 42.09 60.70 55.46 o 9 5 0 1199.58 1377.63 55.80 o 11 5 0 302.43 335.32 32.32 o 13 5 0 312.15 312.83 31.58 o 15 5 0 151.85 129.60 25.82 o 17 5 0 577.32 655.12 35.69 o 19 5 0 1.37 13.22 17.21 o 21 5 0 9.98 -3.71 17.07 o 23 5 0 26.25 24.97 19.56 o 25 5 0 80.12 103.04 22.91 o 27 5 0 22.20 42.59 21.83 o 29 5 0 61.72 72.59 23.32 o 31 5 0 143.17 154.45 28.92 o 33 5 0 74.90 208.01 59.79 o 35 5 0 29.03 72.79 48.53 o 37 5 0 0.80 -34.66 39.86 o 0 6 0 285.76 227.03 46.79 o 2 6 0 7.37 25.27 21.96 o 4 6 0 31.54 61.75 23.19 o 6 6 0 12.41 45.06 34.66 o 8 6 0 16.14 57.19 38.13 o 10 6 0 1025.80 1020.77 83.19 o 12 6 0 703.87 812.80 74.52 o 14 6 0 36.50 103.98 45.06 o 16 6 0 93.55 93.59 41.59 o 18 6 0 374.70 467.93 65.86 o 20 6 0 4.68 64.12 41.59 o 22 6 0 11.75 -20.80 39.86 o 24 6 0 0.01 -34.66 34.66 o 26 6 0 34.31 -24.26 43.33 o 28 6 0 75.49 39.86 43.33 o 30 6 0 0.56 -46.79 46.79 o 32 6 0 18.55 69.32 50.26 o 34 6 0 0.13 -45.06 45.06 o 1 7 0 277.52 333.03 41.04 o 3 7 0 18.24 17.15 23.87 o 5 7 0 574.07 509.67 46.52 o 7 7 0 79.54 37.84 30.33 o 9 7 0 81.81 87.12 31.20 o 11 7 0 107.64 84.92 39.86 o 13 7 0 41.75 74.52 45.06 o 15 7 0 94.43 86.65 46.79 o 17 7 0 1.96 -26.00 39.86 o 19 7 0 2.80 -15.60 38.13 o 21 7 0 40.13 0.00 43.33 o 23 7 0 115.79 143.84 51.99 o 25 7 0 107.14 221.83 62.39 o 27 7 0 50.48 43.33 51.99 o 0 8 0 35.45 51.99 41.59 o 2 8 0 6.28 18.20 25.39 o 4 8 0 0.10 -31.20 31.20 o 6 8 0 12.70 -25.91 50.26 o 8 8 0 30.42 66.72 30.64 o 10 8 0 10.35 31.16 29.86 o 12 8 0 204.56 251.95 77.99 o 14 8 0 35.35 63.87 29.33 o 16 8 0 4.96 41.98 34.66 o -45 1 1 8.46 -22.53 48.53 o -43 1 1 21.98 38.37 41.59 o -41 1 1 0.08 32.86 33.02 o -39 1 1 56.33 -4.02 30.34 o -37 1 1 21.91 53.99 32.32 o -35 1 1 11.57 -5.56 25.82 o -33 1 1 18.59 -21.62 24.26 o -31 1 1 51.65 30.96 28.60 o -29 1 1 126.77 149.57 31.09 o -27 1 1 5.26 -14.23 23.40 o -25 1 1 29.09 39.70 16.79 o -23 1 1 111.46 133.75 16.93 o -21 1 1 253.22 293.34 14.52 o -19 1 1 5081.31 5312.63 71.46 o -17 1 1 4.93 17.12 7.40 o -15 1 1 1101.12 1053.69 21.71 o -13 1 1 468.23 413.56 13.17 o -11 1 1 3641.31 3319.11 45.12 o -9 1 1 16138.98 16650.44 211.37 o -7 1 1 2142.43 2155.09 35.29 o -5 1 1 12800.30 13074.94 166.57 o -3 1 1 5217.79 5460.02 82.38 o -1 1 1 24364.39 24896.57 311.68 o 1 1 1 8738.62 8995.81 163.59 o 3 1 1 38510.63 39545.59 489.58 o 5 1 1 326.25 387.85 12.25 o 7 1 1 17547.05 17755.05 225.28 o 9 1 1 295.93 290.84 12.72 o 11 1 1 37.60 44.25 10.84 o 13 1 1 1766.05 1689.67 29.49 o 15 1 1 3273.70 3345.05 49.32 o 17 1 1 3812.75 4069.68 58.61 o 19 1 1 193.82 203.19 13.69 o 21 1 1 240.37 220.74 16.70 o 23 1 1 119.13 99.66 15.52 o 25 1 1 229.41 249.06 23.97 o 27 1 1 216.06 208.59 24.45 o 29 1 1 2.33 6.07 24.51 o 31 1 1 113.84 105.37 30.56 o 33 1 1 203.02 200.69 41.59 o 35 1 1 235.14 252.29 41.04 o 37 1 1 6.13 17.56 31.79 o 39 1 1 41.30 46.07 38.13 o 41 1 1 8.82 26.41 33.68 o 43 1 1 13.49 13.72 36.70 o -44 2 1 62.66 81.45 55.46 o -42 2 1 19.24 -25.79 59.79 o -40 2 1 0.02 -27.73 27.73 o -38 2 1 70.84 33.43 64.99 o -36 2 1 13.17 20.30 30.33 o -34 2 1 16.25 17.80 26.63 o -32 2 1 4.92 -27.73 33.79 o -30 2 1 0.61 17.98 26.16 o -28 2 1 2.40 36.14 16.47 o -26 2 1 119.42 131.40 18.11 o -24 2 1 5.69 -0.41 14.17 o -22 2 1 284.18 225.63 18.50 o -20 2 1 281.99 286.51 14.77 o -18 2 1 3438.65 3452.73 52.66 o -16 2 1 2038.78 1984.35 34.88 o -14 2 1 10112.18 10455.19 127.30 o -12 2 1 184.68 194.56 15.89 o -10 2 1 160.79 233.97 20.26 o -8 2 1 23.91 39.19 8.79 o -6 2 1 3003.22 3181.69 56.91 o -4 2 1 25.44 23.01 8.63 o -2 2 1 5425.92 5336.31 73.95 o 0 2 1 2.72 8.48 6.64 o 2 2 1 13475.90 13483.55 301.14 o 4 2 1 13455.30 13439.10 174.10 o 6 2 1 2881.36 2823.37 45.49 o 8 2 1 495.31 558.68 18.37 o 10 2 1 784.11 782.43 19.37 o 12 2 1 145.91 177.73 12.45 o 14 2 1 240.65 191.94 12.17 o 16 2 1 1207.85 1122.60 35.05 o 18 2 1 290.94 246.73 17.91 o 20 2 1 4.95 -2.27 10.18 o 22 2 1 18.85 35.91 12.06 o 24 2 1 307.11 279.37 21.58 o 26 2 1 16.23 18.60 15.56 o 28 2 1 1.40 1.38 15.17 o 30 2 1 42.55 23.10 20.56 o 32 2 1 19.63 38.57 26.16 o 34 2 1 3.83 18.16 27.87 o 36 2 1 865.56 759.60 56.97 o 38 2 1 110.26 124.43 36.52 o 40 2 1 16.34 -20.80 30.64 o 42 2 1 27.83 13.50 56.32 o 44 2 1 127.79 50.26 57.19 o -43 3 1 37.87 31.20 51.99 o -41 3 1 6.18 6.87 33.02 o -39 3 1 10.68 -20.72 29.33 o -37 3 1 2.21 -1.50 27.39 o -35 3 1 86.58 88.99 26.53 o -33 3 1 17.59 41.81 23.97 o -31 3 1 108.80 157.51 26.18 o -29 3 1 0.00 0.92 22.51 o -27 3 1 1599.64 1513.42 44.98 o -25 3 1 471.48 482.12 27.63 o -23 3 1 1567.99 1480.67 46.53 o -21 3 1 117.82 107.64 16.86 o -19 3 1 144.95 152.90 13.73 o -17 3 1 4.55 5.16 9.43 o -15 3 1 463.88 396.95 24.26 o -13 3 1 440.16 368.98 18.74 o -11 3 1 39.30 87.71 11.72 o -9 3 1 873.75 1117.61 31.44 o -7 3 1 1219.62 1171.92 31.44 o -5 3 1 14285.17 15741.56 237.33 o -3 3 1 11640.67 12496.99 190.91 o -1 3 1 5187.90 5880.03 84.24 o 1 3 1 71.45 73.19 10.04 o 3 3 1 4.01 -2.19 7.86 o 5 3 1 62.29 84.93 9.95 o 7 3 1 5529.01 6056.90 88.81 o 9 3 1 2180.10 2176.56 41.89 o 11 3 1 286.01 292.62 15.98 o 13 3 1 255.44 259.03 16.84 o 15 3 1 984.03 1038.85 28.99 o 17 3 1 719.21 634.01 22.77 o 19 3 1 2.00 -10.07 10.68 o 21 3 1 336.17 372.30 23.58 o 23 3 1 401.42 407.59 41.02 o 25 3 1 162.29 140.59 19.89 o 27 3 1 771.37 790.45 34.53 o 29 3 1 97.65 113.81 20.66 o 31 3 1 807.01 754.47 41.63 o 33 3 1 567.83 607.47 50.24 o 35 3 1 179.97 271.03 41.61 o 37 3 1 83.65 66.90 33.55 o 39 3 1 0.53 -28.81 29.33 o 41 3 1 146.08 142.11 60.66 o -40 4 1 7.44 0.00 41.59 o -38 4 1 43.46 34.66 43.33 o -36 4 1 1.09 31.13 32.32 o -34 4 1 0.68 -6.05 36.39 o -32 4 1 6.77 8.41 28.94 o -30 4 1 3.40 13.32 17.18 o -28 4 1 1429.15 1391.79 45.01 o -26 4 1 509.78 554.37 35.77 o -24 4 1 1535.66 1546.39 45.15 o -22 4 1 467.61 479.86 27.71 o -20 4 1 702.76 701.32 29.96 o -18 4 1 519.52 473.47 25.02 o -16 4 1 531.51 501.77 28.77 o -14 4 1 655.23 635.32 30.19 o -12 4 1 2.51 2.91 13.17 o -10 4 1 15.33 29.85 12.53 o -8 4 1 11150.89 12164.41 193.16 o -6 4 1 535.75 597.62 24.75 o -4 4 1 136.08 134.83 14.40 o -2 4 1 162.73 155.04 14.59 o 0 4 1 3451.64 3765.38 70.45 o 2 4 1 1073.03 1218.19 29.11 o 4 4 1 89.01 62.51 10.86 o 6 4 1 1098.35 1176.76 30.06 o 8 4 1 64.62 95.00 12.94 o 10 4 1 496.36 515.36 22.12 o 12 4 1 1035.66 1090.97 32.22 o 14 4 1 208.90 217.08 19.76 o 16 4 1 44.77 19.07 13.82 o 18 4 1 296.24 322.56 19.60 o 20 4 1 9.55 19.18 18.08 o 22 4 1 1090.30 1041.43 43.72 o 24 4 1 758.11 726.62 38.66 o 26 4 1 1266.43 1104.26 46.87 o 28 4 1 449.91 478.22 44.09 o 30 4 1 17.26 4.98 19.30 o 32 4 1 6.24 34.66 39.86 o 34 4 1 72.20 36.39 41.59 o 36 4 1 113.13 239.16 58.92 o 38 4 1 1.77 39.86 43.33 o -37 5 1 36.70 74.07 34.91 o -35 5 1 4.89 -0.48 31.23 o -33 5 1 181.89 179.32 40.93 o -31 5 1 19.96 35.40 36.39 o -29 5 1 224.38 271.89 40.38 o -27 5 1 32.18 66.72 28.73 o -25 5 1 103.77 96.81 30.38 o -23 5 1 3.76 14.98 23.31 o -21 5 1 17.72 3.19 22.06 o -19 5 1 136.06 115.25 27.47 o -17 5 1 0.39 -2.70 21.65 o -15 5 1 633.75 658.23 43.66 o -13 5 1 166.11 191.95 27.73 o -11 5 1 2.98 2.38 18.59 o -9 5 1 761.50 745.21 64.12 o -7 5 1 194.14 173.31 39.86 o -5 5 1 733.73 720.39 95.32 o -3 5 1 115.61 125.38 30.33 o -1 5 1 1.58 -20.80 45.06 o 1 5 1 471.02 471.02 82.83 o 3 5 1 867.79 919.96 36.26 o 5 5 1 79.29 77.99 22.06 o 7 5 1 522.74 591.76 38.24 o 9 5 1 1495.00 1371.75 46.15 o 11 5 1 7.44 -1.64 18.36 o 13 5 1 239.54 182.71 24.25 o 15 5 1 58.67 48.73 18.08 o 17 5 1 347.52 365.49 30.15 o 19 5 1 716.67 636.98 36.47 o 21 5 1 900.87 995.66 45.22 o 23 5 1 436.26 393.49 33.45 o 25 5 1 351.73 381.60 33.28 o 27 5 1 0.01 -16.44 16.44 o 29 5 1 23.15 48.86 22.94 o 31 5 1 13.82 15.13 21.81 o 33 5 1 0.99 19.67 44.19 o 35 5 1 6.44 -38.13 38.13 o 37 5 1 31.37 116.11 51.99 o -34 6 1 10.82 71.06 53.72 o -32 6 1 13.56 22.53 46.79 o -30 6 1 8.44 1.73 46.79 o -28 6 1 23.99 31.20 46.79 o -26 6 1 90.39 117.85 50.26 o -24 6 1 16.30 5.20 38.13 o -22 6 1 131.43 114.38 50.26 o -20 6 1 121.76 91.85 46.79 o -18 6 1 137.83 168.11 50.26 o -16 6 1 4.92 15.60 38.13 o -14 6 1 166.55 100.52 41.59 o -12 6 1 10.74 3.47 32.93 o -10 6 1 24.35 10.40 34.66 o -8 6 1 55.06 39.86 34.66 o -6 6 1 164.96 121.31 41.59 o -4 6 1 162.18 114.38 38.13 o -2 6 1 228.49 171.46 34.66 o 0 6 1 1.34 2.26 37.26 o 2 6 1 74.21 75.39 25.73 o 4 6 1 60.37 62.64 25.65 o 6 6 1 13.73 1.58 21.21 o 8 6 1 31.03 32.93 32.93 o 10 6 1 140.27 123.05 43.33 o 12 6 1 192.95 152.51 45.06 o 14 6 1 47.37 64.12 36.39 o 16 6 1 235.63 237.43 51.99 o 18 6 1 231.95 272.09 57.19 o 20 6 1 173.55 199.30 53.72 o 22 6 1 20.05 74.52 45.06 o 24 6 1 5.56 5.44 25.65 o 26 6 1 78.34 52.86 61.52 o 28 6 1 10.33 2.65 29.56 o 30 6 1 48.63 -3.93 35.53 o 32 6 1 76.82 94.68 38.69 o -27 7 1 9.25 0.00 46.79 o -25 7 1 32.93 0.00 45.06 o -23 7 1 11.11 27.73 46.79 o -21 7 1 5.55 6.93 43.33 o -19 7 1 2.12 -26.00 36.39 o -17 7 1 1.23 -17.33 32.93 o -15 7 1 68.04 39.86 43.33 o -13 7 1 732.91 625.63 76.25 o -11 7 1 304.47 261.69 57.19 o -9 7 1 16.88 64.12 38.13 o -7 7 1 122.53 124.78 45.06 o -5 7 1 222.26 178.91 37.26 o -3 7 1 0.10 4.73 22.65 o -1 7 1 85.84 132.33 30.64 o 1 7 1 1180.63 1005.61 100.52 o 3 7 1 461.88 431.59 43.49 o 5 7 1 700.79 708.50 92.72 o 7 7 1 48.10 27.04 26.16 o 9 7 1 12.94 32.15 23.69 o 11 7 1 54.78 22.62 22.65 o 13 7 1 11.06 -32.93 34.66 o 15 7 1 183.49 206.23 53.72 o 17 7 1 45.01 6.93 38.13 o 19 7 1 28.49 15.60 41.59 o 21 7 1 78.37 46.79 46.79 o 23 7 1 3.97 3.47 43.33 o 25 7 1 56.77 6.93 46.79 o 27 7 1 61.66 48.53 51.99 o -16 8 1 0.29 -3.47 39.86 o -14 8 1 8.10 -3.47 41.59 o -12 8 1 107.96 108.09 33.02 o -10 8 1 0.06 -22.45 22.45 o -8 8 1 86.08 71.20 35.53 o -6 8 1 53.51 98.78 31.86 o -4 8 1 0.17 -9.90 26.86 o -2 8 1 120.21 112.39 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