#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:57:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181127 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/06/2220605.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_2220605_Fobs loop_ _publ_author_name 'M. Boghaei, Davar' 'Najafpour, Mohammad Mahdi' 'McKee, Vickie' _publ_section_title ; 2-(5-Bromo-2-hydroxyphenyl)-1,2-dihydroquinazolin-4(3H)-one ; _journal_coeditor_code RZ2254 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o193 _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 73.039 _cell_angle_beta 75.962 _cell_angle_gamma 85.094 _cell_length_a 8.8392 _cell_length_b 11.2252 _cell_length_c 13.8817 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7572 _cod_data_source_file rz2254Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mahdi17 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.76 _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 0 726.66 800.66 28.22 o 2 0 0 6583.82 7055.93 115.73 o 3 0 0 13.03 14.64 4.80 o 4 0 0 696.33 777.08 21.05 o 5 0 0 203.24 194.65 12.50 o 6 0 0 2225.95 2356.67 51.59 o 7 0 0 5030.19 5254.12 100.13 o 8 0 0 987.28 1010.22 33.00 o 9 0 0 5.13 -0.46 13.75 o 10 0 0 73.65 83.84 33.86 o 11 0 0 186.72 157.21 41.92 o -11 1 0 21.67 54.82 33.05 o -10 1 0 134.10 105.61 36.28 o -9 1 0 9.97 18.32 15.48 o -8 1 0 126.38 145.11 15.67 o -7 1 0 1923.00 1923.62 47.07 o -6 1 0 49.28 39.46 9.70 o -5 1 0 397.05 419.20 16.64 o -4 1 0 2198.80 2135.28 43.51 o -3 1 0 2153.03 2176.71 41.83 o -2 1 0 12277.14 12868.53 207.58 o -1 1 0 357.48 423.70 9.69 o 0 1 0 236.26 261.73 7.67 o 1 1 0 3768.91 3938.19 114.48 o 2 1 0 462.16 538.87 13.05 o 3 1 0 338.15 326.00 11.33 o 4 1 0 3022.13 3167.93 59.29 o 5 1 0 5352.70 5369.61 96.54 o 6 1 0 422.06 383.91 20.37 o 7 1 0 155.56 163.18 13.96 o 8 1 0 36.15 -3.45 12.01 o 9 1 0 261.81 236.87 25.82 o 10 1 0 118.13 97.55 33.86 o 11 1 0 458.52 457.10 58.85 o -11 2 0 0.17 -24.99 24.99 o -10 2 0 268.97 380.52 49.18 o -9 2 0 12.53 24.19 20.15 o -8 2 0 77.21 76.36 32.65 o -7 2 0 139.19 160.52 16.36 o -6 2 0 853.60 839.44 26.33 o -5 2 0 411.53 363.41 15.89 o -4 2 0 10538.98 10997.51 183.64 o -3 2 0 7309.03 7546.24 126.85 o -2 2 0 2186.05 2108.60 39.31 o -1 2 0 23.01 21.97 3.85 o 0 2 0 1965.38 2138.55 38.31 o 1 2 0 2669.79 2797.66 65.61 o 2 2 0 750.13 836.81 36.28 o 3 2 0 11893.22 11715.91 191.81 o 4 2 0 503.55 571.41 49.44 o 5 2 0 787.06 786.37 22.52 o 6 2 0 336.14 353.71 16.53 o 7 2 0 864.43 846.51 36.74 o 8 2 0 165.50 190.52 33.05 o 9 2 0 397.77 458.16 56.03 o 10 2 0 1025.24 1037.43 50.33 o 11 2 0 37.16 62.08 33.86 o -11 3 0 43.00 62.08 33.05 o -10 3 0 162.16 143.83 25.06 o -9 3 0 205.81 208.54 27.81 o -8 3 0 214.60 226.67 24.49 o -7 3 0 1201.72 1123.60 44.45 o -6 3 0 302.85 347.51 22.79 o -5 3 0 2350.99 2357.47 50.09 o -4 3 0 295.48 337.78 13.93 o -3 3 0 32.01 41.68 6.16 o -2 3 0 212.31 195.45 9.21 o -1 3 0 4850.69 4843.56 82.98 o 0 3 0 133.96 107.95 7.07 o 1 3 0 7223.38 7220.25 146.38 o 2 3 0 1208.22 1227.35 25.36 o 3 3 0 3245.49 3239.53 106.42 o 4 3 0 79.09 81.02 6.24 o 5 3 0 390.65 354.70 13.79 o 6 3 0 547.01 504.26 31.26 o 7 3 0 507.21 459.92 43.13 o 8 3 0 654.55 774.91 39.54 o 9 3 0 88.23 68.86 20.50 o 10 3 0 228.74 237.28 36.28 o 11 3 0 1.48 -25.80 29.02 o -10 4 0 18.65 28.38 19.66 o -9 4 0 643.21 590.49 87.07 o -8 4 0 0.18 -8.23 13.54 o -7 4 0 1507.13 1352.02 50.43 o -6 4 0 1.11 6.45 16.12 o -5 4 0 71.71 79.01 10.06 o -4 4 0 190.50 244.46 12.97 o -3 4 0 491.32 397.13 17.22 o -2 4 0 5624.60 5862.98 101.70 o -1 4 0 3808.64 3716.08 67.30 o 0 4 0 5431.37 5204.62 103.54 o 1 4 0 987.93 1020.70 24.41 o 2 4 0 713.44 754.58 19.26 o 3 4 0 1951.13 1969.99 85.05 o 4 4 0 4278.90 4362.82 103.18 o 5 4 0 89.90 85.13 18.54 o 6 4 0 10693.25 10386.50 226.59 o 7 4 0 619.18 589.57 33.62 o 8 4 0 731.80 711.34 98.76 o 9 4 0 25.43 2.77 23.38 o 10 4 0 50.35 56.93 24.59 o -10 5 0 20.65 14.83 20.18 o -9 5 0 559.13 551.87 39.22 o -8 5 0 276.79 273.68 27.81 o -7 5 0 21.08 27.12 14.53 o -6 5 0 0.17 6.86 19.75 o -5 5 0 186.75 189.12 13.12 o -4 5 0 2117.62 2053.48 45.22 o -3 5 0 231.94 234.30 12.56 o -2 5 0 3421.77 3270.08 63.61 o -1 5 0 946.72 1008.26 31.42 o 0 5 0 1633.78 1793.17 38.89 o 1 5 0 29.29 21.88 6.25 o 2 5 0 3506.51 3422.71 83.34 o 3 5 0 713.40 712.30 18.95 o 4 5 0 3707.34 3559.26 89.50 o 5 5 0 1208.83 1324.50 46.73 o 6 5 0 92.77 108.36 26.60 o 7 5 0 373.17 250.43 25.36 o 8 5 0 529.32 448.73 100.37 o 9 5 0 128.42 105.64 23.61 o 10 5 0 574.86 551.31 41.60 o -10 6 0 44.56 53.04 43.94 o -9 6 0 29.35 34.21 19.51 o -8 6 0 5.71 -14.12 14.12 o -7 6 0 78.88 70.27 18.52 o -6 6 0 1026.56 960.02 41.43 o -5 6 0 48.44 42.09 18.14 o -4 6 0 2076.85 2151.77 48.25 o -3 6 0 34.79 44.32 8.76 o -2 6 0 179.59 246.22 13.76 o -1 6 0 33.98 44.16 8.41 o 0 6 0 129.71 92.42 18.93 o 1 6 0 1060.99 864.14 42.32 o 2 6 0 7790.30 8046.20 139.54 o 3 6 0 3441.66 3569.44 99.46 o 4 6 0 15.25 18.81 11.11 o 5 6 0 884.30 815.56 36.74 o 6 6 0 243.39 244.56 24.75 o 7 6 0 133.54 153.32 22.72 o 8 6 0 0.67 10.98 16.24 o 9 6 0 785.75 799.83 47.88 o 10 6 0 197.70 194.60 31.60 o -9 7 0 3.69 10.91 18.71 o -8 7 0 785.68 778.13 56.43 o -7 7 0 42.50 44.34 17.79 o -6 7 0 1016.68 965.52 43.62 o -5 7 0 326.50 347.47 27.08 o -4 7 0 91.77 98.83 21.36 o -3 7 0 25.04 32.42 9.32 o -2 7 0 197.63 182.82 13.99 o -1 7 0 3129.52 3028.29 85.00 o 0 7 0 1124.56 1194.04 32.84 o 1 7 0 1756.71 1680.62 60.93 o 2 7 0 291.23 319.15 38.60 o 3 7 0 831.66 791.25 35.60 o 4 7 0 292.05 233.65 22.51 o 5 7 0 457.69 356.33 27.64 o 6 7 0 81.57 62.73 31.44 o 7 7 0 1715.44 1620.66 61.83 o 8 7 0 260.54 301.36 65.30 o 9 7 0 2.04 -17.21 17.21 o -9 8 0 170.99 170.25 29.01 o -8 8 0 151.47 142.74 34.67 o -7 8 0 239.44 255.21 41.92 o -6 8 0 180.73 160.07 23.86 o -5 8 0 62.34 42.89 15.67 o -4 8 0 184.58 169.65 21.57 o -3 8 0 2547.97 2469.82 56.81 o -2 8 0 0.22 12.29 10.02 o -1 8 0 2149.14 2265.97 52.80 o 0 8 0 28.61 13.20 9.06 o 1 8 0 131.40 133.26 13.57 o 2 8 0 13.34 7.28 9.13 o 3 8 0 3229.57 2987.58 124.55 o 4 8 0 112.67 107.59 19.04 o 5 8 0 764.83 802.96 40.47 o 6 8 0 688.12 752.44 40.73 o 7 8 0 115.18 90.20 21.81 o 8 8 0 19.70 41.01 27.81 o 9 8 0 419.32 351.22 37.34 o -8 9 0 225.06 192.96 29.60 o -7 9 0 95.48 83.38 21.88 o -6 9 0 3.04 -1.45 30.63 o -5 9 0 668.29 722.31 40.61 o -4 9 0 1726.42 1675.23 72.15 o -3 9 0 1554.31 1592.89 57.54 o -2 9 0 54.79 42.16 11.62 o -1 9 0 23.93 34.49 10.99 o 0 9 0 75.56 61.74 26.20 o 1 9 0 480.55 467.10 22.83 o 2 9 0 811.22 709.30 35.79 o 3 9 0 21.66 20.90 14.53 o 4 9 0 711.65 705.30 39.86 o 5 9 0 3.66 16.00 23.38 o 6 9 0 138.58 107.61 22.78 o 7 9 0 17.89 14.27 18.22 o 8 9 0 469.45 437.38 39.59 o -7 10 0 883.77 853.66 50.50 o -6 10 0 558.17 566.20 40.75 o -5 10 0 473.83 529.64 62.48 o -4 10 0 14.51 27.49 16.50 o -3 10 0 237.81 226.10 26.47 o -2 10 0 23.66 24.19 15.39 o -1 10 0 109.63 117.83 20.66 o 0 10 0 1549.07 1594.40 45.22 o 1 10 0 14.46 21.39 14.46 o 2 10 0 1011.50 1026.37 86.26 o 3 10 0 3.39 -4.65 13.31 o 4 10 0 27.65 17.82 20.56 o 5 10 0 1.33 6.21 15.61 o 6 10 0 659.93 638.26 42.97 o 7 10 0 375.50 358.78 36.28 o 8 10 0 70.79 91.04 25.71 o -7 11 0 30.69 1.48 27.01 o -6 11 0 125.24 145.47 47.97 o -5 11 0 15.56 29.74 20.50 o -4 11 0 72.40 72.51 20.50 o -3 11 0 68.03 29.85 18.71 o -2 11 0 593.51 666.16 40.71 o -1 11 0 42.09 35.03 14.04 o 0 11 0 340.73 373.83 26.17 o 1 11 0 3.19 14.81 20.56 o 2 11 0 41.23 77.99 21.36 o 3 11 0 5.63 1.21 15.96 o 4 11 0 228.60 218.57 29.07 o 5 11 0 214.87 164.71 27.36 o 6 11 0 6.92 -6.85 18.81 o 7 11 0 35.07 74.49 23.76 o -5 12 0 62.89 74.59 37.89 o -4 12 0 261.83 271.35 33.06 o -3 12 0 147.64 156.71 27.04 o -2 12 0 370.25 352.46 33.58 o -1 12 0 325.51 337.29 31.79 o 0 12 0 36.67 18.40 17.56 o 1 12 0 209.40 252.27 29.01 o 2 12 0 4.78 12.85 17.56 o 3 12 0 976.58 1056.14 60.87 o 4 12 0 11.24 -8.46 18.81 o 5 12 0 379.73 331.14 35.60 o 6 12 0 136.65 181.07 42.32 o -4 13 0 37.21 85.89 25.63 o -3 13 0 150.99 137.43 34.67 o -2 13 0 4.74 -7.08 19.61 o -1 13 0 7.12 -7.26 29.83 o 0 13 0 41.11 32.25 29.02 o 1 13 0 466.63 455.29 38.14 o 2 13 0 388.24 496.48 40.11 o 3 13 0 313.17 321.30 35.60 o 4 13 0 99.68 124.06 48.77 o -1 14 0 552.28 540.14 64.49 o 0 14 0 131.55 53.21 33.05 o 1 14 0 9.08 55.63 35.47 o -4 -13 1 6.57 16.86 21.68 o -3 -13 1 64.95 84.27 25.48 o -2 -13 1 99.42 105.52 36.28 o -1 -13 1 392.44 445.11 38.22 o 0 -13 1 3.65 20.15 27.41 o 1 -13 1 78.53 69.33 36.28 o 2 -13 1 63.06 104.14 38.70 o 3 -13 1 28.73 48.36 23.29 o 4 -13 1 121.80 131.10 29.50 o -5 -12 1 261.11 255.66 74.97 o -4 -12 1 114.17 76.36 24.43 o -3 -12 1 372.61 370.62 45.15 o -2 -12 1 463.77 471.23 49.98 o -1 -12 1 1.33 -8.92 16.93 o 0 -12 1 43.00 53.62 20.96 o 1 -12 1 411.95 512.73 56.43 o 2 -12 1 464.09 478.16 37.57 o 3 -12 1 123.66 138.19 91.10 o 4 -12 1 296.43 379.79 38.45 o 5 -12 1 2.39 39.65 22.47 o -6 -11 1 614.89 613.15 45.02 o -5 -11 1 46.93 42.28 20.23 o -4 -11 1 296.27 286.50 31.54 o -3 -11 1 4.50 -9.06 15.67 o -2 -11 1 139.36 169.07 25.80 o -1 -11 1 146.72 130.07 36.28 o 0 -11 1 1137.73 1263.66 106.42 o 1 -11 1 11.88 3.47 12.37 o 2 -11 1 863.94 928.36 46.90 o 3 -11 1 16.77 2.12 16.24 o 4 -11 1 0.36 9.24 18.36 o 5 -11 1 43.49 46.30 20.96 o 6 -11 1 48.65 56.09 23.86 o -7 -10 1 16.42 21.28 30.63 o -6 -10 1 526.78 514.17 72.15 o -5 -10 1 47.14 79.20 21.33 o -4 -10 1 22.94 41.91 17.95 o -3 -10 1 115.77 120.82 22.51 o -2 -10 1 1093.51 1121.35 49.25 o -1 -10 1 434.57 470.48 45.95 o 0 -10 1 713.66 797.40 59.45 o 1 -10 1 864.48 913.80 37.91 o 2 -10 1 147.49 165.56 23.35 o 3 -10 1 195.87 217.69 26.50 o 4 -10 1 343.15 330.95 42.32 o 5 -10 1 917.04 782.97 46.08 o 6 -10 1 145.89 111.84 25.06 o 7 -10 1 723.57 847.49 62.08 o -8 -9 1 410.44 507.56 42.47 o -7 -9 1 156.50 150.10 28.62 o -6 -9 1 511.13 416.68 35.34 o -5 -9 1 65.62 36.16 28.22 o -4 -9 1 30.93 27.76 16.41 o -3 -9 1 1081.74 1098.27 46.96 o -2 -9 1 8.73 -11.86 13.30 o -1 -9 1 635.89 583.61 25.38 o 0 -9 1 3.84 8.34 10.20 o 1 -9 1 887.72 925.96 31.56 o 2 -9 1 35.27 41.12 11.58 o 3 -9 1 253.96 257.59 26.20 o 4 -9 1 167.47 155.16 23.04 o 5 -9 1 176.85 165.28 25.32 o 6 -9 1 16.85 0.66 16.24 o 7 -9 1 67.12 50.30 20.80 o 8 -9 1 230.48 130.87 31.04 o -9 -8 1 18.02 14.81 19.36 o -8 -8 1 84.18 69.27 23.08 o -7 -8 1 134.61 190.90 26.72 o -6 -8 1 107.61 110.01 22.47 o -5 -8 1 1552.25 1491.12 56.70 o -4 -8 1 394.58 363.27 29.02 o -3 -8 1 1719.41 1574.20 55.26 o -2 -8 1 0.62 0.50 11.93 o -1 -8 1 136.15 153.89 16.51 o 0 -8 1 0.86 6.37 8.45 o 1 -8 1 1798.66 1847.97 52.11 o 2 -8 1 638.60 681.48 29.77 o 3 -8 1 3353.33 3196.57 143.90 o 4 -8 1 1911.87 1916.62 70.14 o 5 -8 1 0.15 -4.03 13.11 o 6 -8 1 6.70 10.62 14.79 o 7 -8 1 101.56 94.66 21.64 o 8 -8 1 673.47 750.48 70.54 o 9 -8 1 13.77 27.91 28.62 o -9 -7 1 134.68 112.22 25.48 o -8 -7 1 99.62 120.60 31.44 o -7 -7 1 718.01 797.88 45.02 o -6 -7 1 250.37 234.00 30.23 o -5 -7 1 276.03 213.11 23.35 o -4 -7 1 96.59 93.66 40.71 o -3 -7 1 759.50 705.54 33.89 o -2 -7 1 471.95 492.29 19.94 o -1 -7 1 3712.91 3607.51 97.07 o 0 -7 1 1225.62 1154.35 35.56 o 1 -7 1 445.47 393.48 24.67 o 2 -7 1 379.71 383.56 19.15 o 3 -7 1 26.38 23.01 8.85 o 4 -7 1 1318.52 1249.95 71.75 o 5 -7 1 4.25 -4.42 19.75 o 6 -7 1 2179.07 2182.17 95.13 o 7 -7 1 76.11 75.28 18.36 o 8 -7 1 632.76 565.59 84.65 o 9 -7 1 9.18 18.35 19.09 o -10 -6 1 10.29 12.63 20.80 o -9 -6 1 337.72 344.38 35.29 o -8 -6 1 941.49 866.59 46.39 o -7 -6 1 675.14 635.65 38.76 o -6 -6 1 33.92 7.99 13.65 o -5 -6 1 9.57 13.10 11.68 o -4 -6 1 916.44 925.54 38.45 o -3 -6 1 105.87 79.04 15.39 o -2 -6 1 3604.39 3672.41 101.15 o -1 -6 1 650.93 770.86 24.36 o 0 -6 1 2504.50 2465.09 51.94 o 1 -6 1 22.32 28.55 7.94 o 2 -6 1 1617.59 1772.71 45.81 o 3 -6 1 86.56 77.15 9.50 o 4 -6 1 3392.52 3012.53 80.89 o 5 -6 1 794.18 680.27 33.74 o 6 -6 1 359.87 319.55 27.01 o 7 -6 1 321.69 268.75 27.20 o 8 -6 1 306.65 330.51 31.45 o 9 -6 1 28.23 17.12 18.47 o 10 -6 1 222.50 238.96 33.05 o -10 -5 1 450.66 441.16 85.05 o -9 -5 1 21.36 28.95 18.79 o -8 -5 1 68.27 53.86 17.95 o -7 -5 1 22.19 2.22 13.54 o -6 -5 1 11.50 11.76 20.15 o -5 -5 1 151.61 171.73 19.95 o -4 -5 1 3531.72 3196.27 83.51 o -3 -5 1 20.94 17.07 9.96 o -2 -5 1 3361.69 3365.19 76.05 o -1 -5 1 92.01 86.83 8.71 o 0 -5 1 1107.38 965.45 25.56 o 1 -5 1 4264.47 4224.60 78.10 o 2 -5 1 6323.61 5957.07 105.53 o 3 -5 1 3306.01 3264.50 63.24 o 4 -5 1 463.62 459.66 17.00 o 5 -5 1 384.54 333.71 23.61 o 6 -5 1 18.26 -9.24 11.02 o 7 -5 1 549.67 522.80 33.26 o 8 -5 1 0.58 11.69 18.14 o 9 -5 1 486.28 538.99 38.75 o 10 -5 1 28.74 61.33 22.04 o -10 -4 1 115.30 124.93 37.08 o -9 -4 1 47.49 31.04 19.38 o -8 -4 1 417.96 424.05 42.73 o -7 -4 1 493.52 510.78 32.77 o -6 -4 1 1368.75 1324.74 65.30 o -5 -4 1 4060.88 3893.52 98.05 o -4 -4 1 2156.56 2221.02 61.85 o -3 -4 1 374.19 426.52 21.94 o -2 -4 1 61.39 53.20 5.40 o -1 -4 1 5922.11 5820.54 100.84 o 0 -4 1 326.10 276.47 12.09 o 1 -4 1 6785.81 6591.64 125.11 o 2 -4 1 549.78 563.66 24.92 o 3 -4 1 3574.86 3728.36 137.14 o 4 -4 1 398.50 437.22 15.87 o 5 -4 1 331.37 308.32 30.51 o 6 -4 1 25.60 35.33 13.31 o 7 -4 1 1560.94 1529.00 54.42 o 8 -4 1 119.36 122.32 21.33 o 9 -4 1 346.05 336.21 31.29 o 10 -4 1 600.80 580.33 40.73 o -10 -3 1 43.26 78.60 23.37 o -9 -3 1 20.91 30.69 17.38 o -8 -3 1 594.64 590.12 36.43 o -7 -3 1 128.26 114.48 18.52 o -6 -3 1 2467.37 2490.86 117.30 o -5 -3 1 73.74 58.54 18.95 o -4 -3 1 1770.38 1956.88 54.73 o -3 -3 1 6989.25 7080.25 151.92 o -2 -3 1 1539.12 1559.70 53.61 o -1 -3 1 14888.22 15612.38 252.97 o 0 -3 1 711.52 708.62 18.02 o 1 -3 1 4371.45 4361.04 75.96 o 2 -3 1 153.76 158.58 10.59 o 3 -3 1 4274.82 4436.25 78.72 o 4 -3 1 1000.16 951.60 31.81 o 5 -3 1 7211.18 7451.16 130.25 o 6 -3 1 887.62 937.83 31.79 o 7 -3 1 30.67 55.54 15.36 o 8 -3 1 195.40 215.93 23.94 o 9 -3 1 14.11 2.50 14.53 o 10 -3 1 563.95 640.33 90.70 o 11 -3 1 0.47 -0.81 24.19 o -11 -2 1 387.35 350.69 54.01 o -10 -2 1 2.01 12.45 19.04 o -9 -2 1 1417.23 1504.08 58.85 o -8 -2 1 27.54 26.12 15.10 o -7 -2 1 127.03 89.02 19.35 o -6 -2 1 388.60 428.98 17.98 o -5 -2 1 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