#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:00:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181132 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/11/2221185.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_2221185_Fobs loop_ _publ_author_name 'Wang, Zhi-Gang' 'Wang, Rong' 'Zhang, Yi' 'Zhi, Feng' 'Yang, Yi-Lin' _publ_section_title ; 2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-6-methoxyphenol ; _journal_coeditor_code SJ2575 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o550 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.870 _cell_angle_beta 78.226 _cell_angle_gamma 67.031 _cell_length_a 8.6950 _cell_length_b 11.1240 _cell_length_c 12.0900 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7833 _cod_data_source_file sj2575Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.20 _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 6008.29 6056.83 120.86 o 2 0 0 10708.84 11020.67 219.67 o 3 0 0 1209.47 1246.15 29.55 o 4 0 0 58.12 59.08 7.12 o 5 0 0 6.66 9.89 7.43 o 6 0 0 4.47 -1.09 10.30 o 7 0 0 145.95 122.44 49.02 o 8 0 0 44.26 81.90 60.47 o 9 0 0 237.94 276.67 35.61 o -9 1 0 1.36 18.92 34.57 o -8 1 0 0.13 1.05 23.60 o -7 1 0 5.34 4.07 20.86 o -6 1 0 481.61 478.48 25.52 o -5 1 0 158.26 180.63 30.60 o -4 1 0 2329.72 2190.37 61.98 o -3 1 0 1690.43 1844.17 42.94 o -2 1 0 6264.40 6659.11 160.61 o -1 1 0 212.34 227.96 7.48 o 0 1 0 4236.62 4343.74 86.95 o 1 1 0 1289.80 1271.34 26.49 o 2 1 0 307.79 318.47 9.29 o 3 1 0 281.37 235.46 15.47 o 4 1 0 124.58 108.20 9.13 o 5 1 0 1892.10 1816.40 43.53 o 6 1 0 185.89 197.65 12.97 o 7 1 0 1561.43 1602.70 42.53 o 8 1 0 7.23 15.36 16.91 o 9 1 0 118.71 108.53 61.59 o 10 1 0 0.20 139.74 80.28 o -9 2 0 6.46 22.70 34.03 o -8 2 0 264.98 259.50 33.46 o -7 2 0 92.06 109.47 24.63 o -6 2 0 1584.16 1484.85 74.96 o -5 2 0 815.74 784.03 26.68 o -4 2 0 4495.14 4872.13 104.57 o -3 2 0 3116.17 3433.34 74.34 o -2 2 0 1471.92 1480.49 34.36 o -1 2 0 2.04 11.48 5.12 o 0 2 0 101.06 119.03 8.34 o 1 2 0 8337.11 8476.23 169.25 o 2 2 0 171.43 169.14 12.75 o 3 2 0 3413.24 3392.94 70.74 o 4 2 0 4.75 15.06 5.47 o 5 2 0 1860.76 1745.47 51.06 o 6 2 0 35.99 33.24 9.05 o 7 2 0 395.15 413.07 25.74 o 8 2 0 5.51 3.58 26.03 o 9 2 0 0.07 18.92 24.93 o -9 3 0 130.15 193.39 49.02 o -8 3 0 12.20 27.86 36.15 o -7 3 0 20.19 31.01 24.76 o -6 3 0 337.78 354.98 29.96 o -5 3 0 405.17 488.89 34.72 o -4 3 0 0.13 1.03 10.93 o -3 3 0 505.73 493.00 17.63 o -2 3 0 0.95 1.29 4.55 o -1 3 0 10872.07 10981.17 220.25 o 0 3 0 5817.48 5799.65 117.73 o 1 3 0 18869.11 18976.43 375.96 o 2 3 0 1340.94 1378.93 49.91 o 3 3 0 4532.85 4715.00 96.59 o 4 3 0 2425.79 2475.49 54.01 o 5 3 0 107.85 118.45 10.16 o 6 3 0 4.33 1.88 7.50 o 7 3 0 151.91 143.44 16.33 o 8 3 0 1116.19 1189.30 43.59 o 9 3 0 36.44 68.62 29.79 o 10 3 0 284.28 360.15 42.24 o -8 4 0 2.22 -17.42 33.37 o -7 4 0 3.87 9.86 25.69 o -6 4 0 176.14 184.57 30.93 o -5 4 0 902.95 904.20 41.10 o -4 4 0 942.86 1043.80 112.50 o -3 4 0 1573.63 1488.92 78.01 o -2 4 0 3934.08 3903.05 84.05 o -1 4 0 986.92 943.81 24.92 o 0 4 0 2494.86 2508.63 54.62 o 1 4 0 443.41 500.28 14.66 o 2 4 0 174.33 160.52 6.66 o 3 4 0 0.08 10.56 6.16 o 4 4 0 1782.31 1775.32 39.77 o 5 4 0 736.18 724.31 20.66 o 6 4 0 980.10 922.61 33.68 o 7 4 0 69.34 51.38 13.87 o 8 4 0 893.33 963.91 44.49 o 9 4 0 1.58 8.56 16.31 o 10 4 0 65.03 73.65 33.11 o -7 5 0 118.00 132.04 41.47 o -6 5 0 77.88 99.59 26.13 o -5 5 0 285.34 286.46 27.48 o -4 5 0 1891.42 2011.16 72.78 o -3 5 0 40.26 36.67 14.90 o -2 5 0 1251.50 1184.75 31.99 o -1 5 0 80.13 104.89 11.71 o 0 5 0 15.44 20.83 6.26 o 1 5 0 469.77 429.43 17.17 o 2 5 0 5155.63 5219.61 107.67 o 3 5 0 1808.16 1671.06 47.20 o 4 5 0 4674.92 4560.17 115.82 o 5 5 0 4657.43 4076.50 122.05 o 6 5 0 259.30 212.89 21.12 o 7 5 0 270.83 297.19 20.93 o 8 5 0 96.80 99.06 17.71 o 9 5 0 3.96 1.21 24.84 o 10 5 0 2.95 18.35 20.78 o -7 6 0 0.62 -4.35 34.61 o -6 6 0 139.96 147.14 41.28 o -5 6 0 148.11 137.13 28.83 o -4 6 0 6.71 1.34 17.70 o -3 6 0 18.30 36.32 16.44 o -2 6 0 680.23 667.34 37.37 o -1 6 0 345.57 348.59 18.26 o 0 6 0 3794.86 3725.47 99.03 o 1 6 0 3348.64 3212.13 70.32 o 2 6 0 4086.57 4229.43 89.61 o 3 6 0 4514.58 4385.49 112.43 o 4 6 0 359.55 348.82 40.91 o 5 6 0 501.85 514.21 35.11 o 6 6 0 92.54 86.49 13.76 o 7 6 0 9.57 19.27 14.36 o 8 6 0 41.85 71.77 17.81 o 9 6 0 350.86 356.42 28.37 o 10 6 0 47.81 72.48 23.83 o -6 7 0 4.94 31.33 37.38 o -5 7 0 70.01 85.62 43.63 o -4 7 0 372.72 382.67 55.52 o -3 7 0 876.10 875.10 40.46 o -2 7 0 1050.25 1135.32 43.99 o -1 7 0 7998.86 8045.71 168.22 o 0 7 0 359.14 335.35 15.87 o 1 7 0 1792.56 1576.52 55.88 o 2 7 0 278.05 275.07 13.38 o 3 7 0 34.35 32.66 19.44 o 4 7 0 75.65 98.46 13.50 o 5 7 0 199.11 203.62 37.29 o 6 7 0 161.67 154.97 17.56 o 7 7 0 623.80 649.65 91.34 o 8 7 0 18.31 46.93 17.31 o 9 7 0 233.62 258.62 26.24 o 10 7 0 96.37 93.48 41.72 o -5 8 0 39.50 56.77 39.66 o -4 8 0 6.53 6.66 27.04 o -3 8 0 485.39 533.91 33.70 o -2 8 0 262.50 306.49 42.68 o -1 8 0 2112.71 2073.43 65.38 o 0 8 0 171.28 206.72 18.03 o 1 8 0 153.56 124.63 11.85 o 2 8 0 100.78 103.98 15.30 o 3 8 0 983.93 949.34 35.76 o 4 8 0 1171.63 1045.15 77.10 o 5 8 0 142.12 117.30 17.09 o 6 8 0 1131.64 1071.71 40.95 o 7 8 0 30.13 35.98 16.30 o 8 8 0 340.89 298.73 45.07 o 9 8 0 14.66 11.53 19.25 o 10 8 0 4.39 16.15 22.46 o -4 9 0 60.83 67.10 37.27 o -3 9 0 18.37 -2.09 22.74 o -2 9 0 64.29 72.98 21.70 o -1 9 0 518.20 511.74 31.64 o 0 9 0 1485.01 1413.87 40.33 o 1 9 0 21.58 22.86 15.78 o 2 9 0 1213.12 1158.22 42.83 o 3 9 0 0.09 -16.67 13.83 o 4 9 0 964.34 954.13 38.66 o 5 9 0 7.67 10.18 14.69 o 6 9 0 109.30 116.35 23.93 o 7 9 0 1.78 22.34 16.67 o 8 9 0 41.03 63.40 20.45 o 9 9 0 81.71 95.63 24.30 o 10 9 0 75.44 41.92 25.87 o -4 10 0 60.43 69.95 42.93 o -3 10 0 34.87 -1.20 25.48 o -2 10 0 827.37 815.60 43.00 o -1 10 0 71.73 68.63 42.01 o 0 10 0 1577.54 1562.61 76.58 o 1 10 0 948.22 933.28 39.62 o 2 10 0 179.50 155.67 20.47 o 3 10 0 152.72 145.28 19.40 o 4 10 0 21.10 15.04 23.39 o 5 10 0 7.44 -1.78 15.52 o 6 10 0 23.40 36.42 18.38 o 7 10 0 344.64 345.20 28.91 o 8 10 0 36.77 19.93 20.97 o 9 10 0 126.27 85.05 26.28 o -2 11 0 180.43 231.39 31.19 o -1 11 0 282.05 280.37 42.89 o 0 11 0 32.04 41.74 32.45 o 1 11 0 2.00 -22.58 28.63 o 2 11 0 317.28 312.43 38.37 o 3 11 0 152.33 134.67 21.82 o 4 11 0 61.31 93.57 21.45 o 5 11 0 484.43 465.08 50.66 o 6 11 0 29.24 -10.85 29.12 o 7 11 0 703.59 629.46 37.37 o 8 11 0 11.37 44.43 26.86 o -1 12 0 24.55 25.24 38.08 o 0 12 0 102.31 110.03 38.58 o 1 12 0 459.12 418.46 47.79 o 2 12 0 15.25 36.00 33.76 o 3 12 0 1100.58 1066.03 47.50 o 4 12 0 454.84 517.45 74.27 o 5 12 0 90.00 65.12 24.20 o 6 12 0 2.35 -2.74 22.50 o 7 12 0 0.06 -41.16 27.44 o 1 13 0 219.14 238.37 45.05 o 2 13 0 256.80 313.29 48.41 o 3 13 0 53.91 58.04 38.58 o 4 13 0 165.08 143.55 27.32 o 5 13 0 41.80 25.36 24.16 o 6 13 0 4.38 -11.12 24.87 o -5 -13 1 32.13 77.12 35.84 o -4 -13 1 215.51 242.90 31.45 o -3 -13 1 190.06 223.68 48.06 o -2 -13 1 9.19 1.89 39.58 o -7 -12 1 75.10 84.53 27.23 o -6 -12 1 308.12 321.47 31.71 o -5 -12 1 452.93 442.88 47.06 o -4 -12 1 3.51 -21.91 25.19 o -3 -12 1 242.85 304.14 38.98 o -2 -12 1 38.30 62.09 36.77 o -1 -12 1 2.25 -48.83 33.41 o 0 -12 1 6.27 -44.51 35.19 o 1 -12 1 216.90 186.30 49.18 o -8 -11 1 21.31 44.57 33.68 o -7 -11 1 270.83 281.31 40.76 o -6 -11 1 40.38 56.97 23.07 o -5 -11 1 288.95 297.95 41.76 o -4 -11 1 104.84 94.49 23.05 o -3 -11 1 104.41 89.46 21.65 o -2 -11 1 2.73 -7.08 18.60 o -1 -11 1 473.40 480.97 48.64 o 0 -11 1 265.32 277.60 43.43 o 1 -11 1 75.40 95.96 38.73 o 2 -11 1 290.48 322.90 37.46 o -9 -10 1 94.65 134.76 27.97 o -8 -10 1 32.76 61.54 23.57 o -7 -10 1 15.29 -11.59 19.97 o -6 -10 1 11.68 32.16 30.41 o -5 -10 1 310.27 302.77 30.43 o -4 -10 1 222.50 205.26 31.22 o -3 -10 1 291.34 264.48 23.36 o -2 -10 1 1170.92 1216.74 61.72 o -1 -10 1 1.54 8.52 24.97 o 0 -10 1 951.96 1043.06 63.28 o 1 -10 1 86.31 64.44 20.70 o 2 -10 1 18.65 -1.79 21.93 o 3 -10 1 26.92 4.29 25.57 o -9 -9 1 0.01 -11.33 21.31 o -8 -9 1 3.61 5.55 19.36 o -7 -9 1 26.75 27.41 19.17 o -6 -9 1 343.48 355.23 26.03 o -5 -9 1 8.34 33.66 16.25 o -4 -9 1 828.18 758.33 54.59 o -3 -9 1 20.70 21.67 15.10 o -2 -9 1 468.17 411.24 24.92 o -1 -9 1 11.50 18.89 15.30 o 0 -9 1 39.02 23.63 15.76 o 1 -9 1 109.21 135.42 21.44 o 2 -9 1 214.30 200.71 25.71 o 3 -9 1 225.26 272.83 30.41 o 4 -9 1 30.25 33.48 27.23 o -10 -8 1 74.59 127.29 27.23 o -9 -8 1 6.58 -6.23 19.82 o -8 -8 1 505.11 496.87 31.46 o -7 -8 1 100.06 92.85 18.50 o -6 -8 1 504.80 552.07 29.84 o -5 -8 1 539.53 482.16 26.40 o -4 -8 1 79.26 98.68 15.84 o -3 -8 1 66.96 56.65 31.45 o -2 -8 1 578.37 497.58 56.34 o -1 -8 1 2515.01 2559.41 69.90 o 0 -8 1 26.25 43.06 11.15 o 1 -8 1 813.16 828.54 37.46 o 2 -8 1 1.95 33.58 18.59 o 3 -8 1 752.80 791.20 40.68 o 4 -8 1 157.58 192.44 29.09 o 5 -8 1 21.54 75.50 73.15 o -10 -7 1 22.90 60.48 25.11 o -9 -7 1 36.91 33.93 20.61 o -8 -7 1 135.37 147.18 28.33 o -7 -7 1 86.15 73.47 17.11 o -6 -7 1 2.89 0.66 13.08 o -5 -7 1 109.71 106.71 15.48 o -4 -7 1 101.73 99.61 22.39 o -3 -7 1 3015.42 2798.22 77.45 o -2 -7 1 298.36 324.82 14.18 o -1 -7 1 6066.66 5881.10 124.20 o 0 -7 1 1822.24 1856.54 46.05 o 1 -7 1 380.80 408.34 19.00 o 2 -7 1 103.96 107.08 18.72 o 3 -7 1 13.05 17.51 19.94 o 4 -7 1 1.43 -3.83 19.94 o 5 -7 1 213.46 198.38 31.61 o 6 -7 1 33.03 23.30 38.48 o -10 -6 1 8.70 -0.52 21.10 o -9 -6 1 0.35 -2.09 18.86 o -8 -6 1 36.33 20.89 22.51 o -7 -6 1 295.99 352.85 24.24 o -6 -6 1 147.14 136.25 19.00 o -5 -6 1 2180.27 2097.10 61.01 o -4 -6 1 1611.86 1538.42 47.27 o -3 -6 1 2096.86 2128.72 110.36 o -2 -6 1 539.73 431.57 17.69 o -1 -6 1 349.44 339.43 21.97 o 0 -6 1 265.96 261.91 13.22 o 1 -6 1 9.93 11.23 7.73 o 2 -6 1 7.52 22.16 13.52 o 3 -6 1 761.21 748.88 36.25 o 4 -6 1 1128.05 1137.37 65.42 o 5 -6 1 18.90 31.33 22.41 o 6 -6 1 980.90 972.65 69.64 o 7 -6 1 70.15 38.35 40.93 o -10 -5 1 85.77 108.08 24.53 o -9 -5 1 22.51 24.79 18.88 o -8 -5 1 48.75 60.15 16.76 o -7 -5 1 2237.38 2157.27 65.21 o -6 -5 1 1588.45 1473.21 56.36 o -5 -5 1 1008.09 1021.77 35.23 o -4 -5 1 2085.61 2078.17 61.68 o -3 -5 1 17.21 15.22 8.05 o -2 -5 1 57.87 77.50 6.79 o -1 -5 1 207.71 205.97 10.14 o 0 -5 1 3381.31 3408.42 73.80 o 1 -5 1 41.78 55.27 7.78 o 2 -5 1 2920.97 2876.86 65.12 o 3 -5 1 1039.49 951.82 38.35 o 4 -5 1 623.01 675.95 34.63 o 5 -5 1 495.92 487.03 48.60 o 6 -5 1 7.14 26.90 24.48 o 7 -5 1 26.33 -4.53 27.11 o -10 -4 1 197.56 272.26 28.83 o -9 -4 1 94.17 126.54 21.31 o -8 -4 1 381.82 417.41 48.91 o -7 -4 1 10.70 18.51 12.95 o -6 -4 1 350.95 383.19 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31.97 o 7 -1 1 9.44 -4.21 31.39 o 8 -1 1 602.60 574.23 39.07 o 9 -1 1 136.07 141.59 34.13 o -9 0 1 23.62 33.80 32.10 o -8 0 1 52.67 14.23 23.61 o -7 0 1 10.70 8.63 13.82 o -6 0 1 138.42 139.95 12.65 o -5 0 1 91.48 103.54 10.06 o -4 0 1 6810.33 7385.54 152.22 o -3 0 1 4736.96 5098.82 105.54 o -2 0 1 40080.40 37228.38 732.86 o -1 0 1 1132.07 1190.62 25.36 o 0 0 1 1383.92 1488.10 30.62 o 1 0 1 277.17 281.22 7.61 o 2 0 1 770.11 847.89 19.77 o 3 0 1 74.90 110.22 6.57 o 4 0 1 311.10 298.85 12.49 o 5 0 1 292.40 268.91 15.99 o 6 0 1 1744.54 1642.48 57.68 o 7 0 1 999.08 968.47 44.12 o 8 0 1 52.95 40.89 23.12 o 9 0 1 80.42 97.67 29.99 o 10 0 1 27.61 -26.05 70.57 o -9 1 1 10.64 13.22 33.91 o -8 1 1 219.27 194.93 31.24 o -7 1 1 39.99 22.38 22.04 o -6 1 1 1023.79 979.88 33.52 o -5 1 1 54.45 39.24 21.45 o -4 1 1 4159.21 4207.05 91.66 o -3 1 1 743.88 759.94 27.76 o -2 1 1 4649.83 5070.34 124.85 o -1 1 1 1085.60 1126.00 24.92 o 0 1 1 116.81 122.45 3.69 o 1 1 1 2031.26 2108.34 43.31 o 2 1 1 8580.70 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