#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:45:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181091 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217195.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_2217195_Fobs loop_ _publ_author_name 'Etti, S.' 'Karthikeyan, K.' 'Shanmugam, G.' 'Perumal, P. T.' _publ_section_title ; 3-[3-(4-Bromophenyl)-1-phenyl-1H-pyrazol-4-yl]-5-ethoxy-2-phenylisoxazolidine ; _journal_coeditor_code LW2049 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o342 _journal_volume 64 _journal_year 2008 _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 114.516 _cell_angle_gamma 90.000 _cell_length_a 27.7493 _cell_length_b 7.4254 _cell_length_c 24.5230 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.7840 _cod_data_source_file lw2049Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PTK2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 607.65 _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 4 0 0 4490.94 4155.41 87.03 o 6 0 0 44021.26 43146.12 638.58 o 8 0 0 7123.76 7534.64 122.22 o 10 0 0 2221.48 2292.56 51.27 o 12 0 0 11289.90 10992.79 294.83 o 14 0 0 3736.44 4066.48 97.42 o 16 0 0 424.78 534.26 61.24 o 18 0 0 2781.36 2777.36 91.50 o 20 0 0 983.97 900.36 62.62 o 22 0 0 15.25 -33.99 50.29 o 24 0 0 69.38 45.48 60.10 o 26 0 0 1132.01 1155.30 82.59 o 28 0 0 2047.46 2112.07 103.28 o 30 0 0 77.04 92.14 83.81 o 32 0 0 1109.42 1258.22 133.81 o 1 1 0 45811.41 46414.79 1235.65 o 3 1 0 249.12 289.68 9.46 o 5 1 0 143841.66 144586.05 1424.05 o 7 1 0 15922.71 15406.75 165.92 o 9 1 0 7230.15 7639.56 94.67 o 11 1 0 4891.78 4829.12 72.76 o 13 1 0 790.39 861.86 42.79 o 15 1 0 167.93 145.58 24.62 o 17 1 0 3668.32 3518.36 69.74 o 19 1 0 122.56 37.01 33.23 o 21 1 0 1064.24 991.60 46.23 o 23 1 0 670.35 641.12 46.04 o 25 1 0 321.84 320.69 52.07 o 27 1 0 1612.52 1672.97 76.45 o 29 1 0 191.71 278.74 61.64 o 31 1 0 71.04 82.82 67.49 o 0 2 0 369234.38 376374.69 7941.19 o 2 2 0 32818.34 34308.25 508.78 o 4 2 0 11789.61 11973.67 121.45 o 6 2 0 8.80 13.67 8.80 o 8 2 0 190.23 233.38 21.78 o 10 2 0 2423.96 2783.21 52.29 o 12 2 0 180.32 197.96 23.56 o 14 2 0 36.20 38.39 25.27 o 16 2 0 388.44 431.36 34.13 o 18 2 0 462.76 546.27 39.57 o 20 2 0 260.71 296.51 40.55 o 22 2 0 158.85 247.46 47.31 o 24 2 0 104.65 55.47 46.46 o 26 2 0 7.62 -21.00 52.35 o 28 2 0 284.58 286.43 60.53 o 30 2 0 2.34 148.31 74.42 o 1 3 0 3558.66 3320.72 93.76 o 3 3 0 12062.60 12193.27 168.92 o 5 3 0 42.84 63.73 9.78 o 7 3 0 16388.79 16581.30 179.04 o 9 3 0 816.28 825.04 24.34 o 11 3 0 110.42 125.00 26.80 o 13 3 0 2572.59 2562.47 56.88 o 15 3 0 208.78 161.81 30.62 o 17 3 0 264.51 146.41 41.00 o 19 3 0 440.25 357.09 40.01 o 21 3 0 94.76 39.01 42.45 o 23 3 0 133.43 42.88 71.15 o 25 3 0 1810.36 1844.40 81.03 o 27 3 0 180.36 165.27 62.95 o 29 3 0 43.00 -71.09 71.09 o 0 4 0 521.15 418.65 62.76 o 2 4 0 37282.20 37649.64 566.73 o 4 4 0 189.68 231.77 17.97 o 6 4 0 12658.34 12540.55 147.85 o 8 4 0 3265.37 3332.92 49.67 o 10 4 0 1292.21 1198.76 32.58 o 12 4 0 3594.77 3680.74 62.52 o 14 4 0 635.11 528.80 34.89 o 16 4 0 301.13 352.45 36.28 o 18 4 0 13.09 -39.94 41.85 o 20 4 0 432.11 484.06 52.15 o 22 4 0 473.90 594.96 59.45 o 24 4 0 371.57 430.60 80.71 o 26 4 0 318.56 459.84 91.79 o 28 4 0 4.48 -81.65 81.65 o 1 5 0 2761.92 2722.15 103.21 o 3 5 0 10005.79 9619.50 141.58 o 5 5 0 151.98 193.61 18.05 o 7 5 0 6377.56 6323.24 82.12 o 9 5 0 4303.66 4171.81 93.30 o 11 5 0 656.63 714.80 40.67 o 13 5 0 52.75 62.04 35.24 o 15 5 0 858.57 822.78 49.59 o 17 5 0 49.99 -11.61 44.46 o 19 5 0 698.54 824.69 58.64 o 21 5 0 1.57 0.75 54.16 o 23 5 0 140.29 102.96 62.24 o 25 5 0 727.17 776.78 75.26 o 27 5 0 121.59 127.90 77.13 o 0 6 0 4147.37 4005.53 191.72 o 2 6 0 4789.99 4696.01 80.57 o 4 6 0 130.82 129.21 30.10 o 6 6 0 229.12 257.94 19.74 o 8 6 0 14.32 30.95 30.53 o 10 6 0 6.69 18.26 32.70 o 12 6 0 39.76 69.91 37.86 o 14 6 0 113.04 -3.17 58.38 o 16 6 0 56.45 45.63 47.70 o 18 6 0 83.33 92.16 58.44 o 20 6 0 5.41 -22.03 53.61 o 22 6 0 62.74 68.69 62.68 o 24 6 0 10.73 -54.20 63.18 o 1 7 0 768.56 834.26 82.54 o 3 7 0 1141.58 992.46 45.20 o 5 7 0 719.51 670.58 48.18 o 7 7 0 42.82 24.16 35.63 o 9 7 0 157.27 197.23 38.52 o 11 7 0 121.07 75.47 41.61 o 13 7 0 4.00 43.60 45.59 o 15 7 0 29.54 -23.45 49.43 o 17 7 0 13.13 -53.77 53.77 o 19 7 0 109.44 123.91 62.18 o 21 7 0 18.56 -62.10 62.10 o 0 8 0 748.51 614.90 77.77 o 2 8 0 249.79 254.33 35.12 o 4 8 0 272.79 333.94 46.38 o 6 8 0 266.07 301.77 49.63 o 8 8 0 170.54 211.24 37.30 o 10 8 0 1.36 -40.93 40.93 o 12 8 0 16.41 -21.98 48.12 o 14 8 0 3.04 2.64 51.65 o 16 8 0 39.17 54.45 58.48 o 1 9 0 69.13 108.81 99.82 o 3 9 0 14.11 51.28 132.79 o 5 9 0 106.53 148.86 119.78 o 7 9 0 17.54 33.78 69.84 o 9 9 0 13.43 -12.67 79.22 o -31 1 1 198.14 259.48 67.15 o -29 1 1 254.15 399.11 62.42 o -27 1 1 576.60 653.21 54.79 o -25 1 1 927.61 1001.44 54.27 o -23 1 1 408.70 477.48 44.38 o -21 1 1 2715.23 2746.08 70.12 o -19 1 1 7066.20 6797.57 108.58 o -17 1 1 1172.91 1005.43 38.56 o -15 1 1 3806.55 3817.49 69.08 o -13 1 1 11688.86 11635.02 154.45 o -11 1 1 612.72 583.59 28.28 o -9 1 1 239.62 257.56 19.56 o -7 1 1 5478.79 5275.25 61.40 o -5 1 1 4963.50 5069.36 53.99 o -3 1 1 10539.37 11154.32 149.52 o -1 1 1 246.65 220.10 14.29 o 1 1 1 4171.62 3837.20 44.92 o 3 1 1 17776.59 18111.06 163.73 o 5 1 1 32921.16 32768.01 324.89 o 7 1 1 10489.03 10261.30 121.50 o 9 1 1 7718.79 7373.70 92.71 o 11 1 1 12270.89 12497.57 163.41 o 13 1 1 7152.29 6823.39 99.57 o 15 1 1 1941.58 1761.76 47.68 o 17 1 1 1809.86 1881.72 54.74 o 19 1 1 4031.02 4141.06 89.81 o 21 1 1 939.90 810.55 44.88 o 23 1 1 63.01 -18.47 42.94 o 25 1 1 187.83 99.82 51.90 o 27 1 1 31.30 6.17 53.86 o 29 1 1 0.75 -47.05 58.55 o 31 1 1 61.75 42.27 68.36 o -30 2 1 236.69 205.52 71.66 o -28 2 1 764.82 778.49 66.21 o -26 2 1 1193.87 1273.38 73.69 o -24 2 1 1553.75 1637.12 64.94 o -22 2 1 3274.95 3385.52 86.88 o -20 2 1 5171.69 5211.33 102.37 o -18 2 1 4173.56 4105.63 85.12 o -16 2 1 6807.49 6589.08 109.73 o -14 2 1 5858.98 5414.79 91.04 o -12 2 1 10530.17 10309.75 150.63 o -10 2 1 3960.68 3804.04 58.60 o -8 2 1 1711.06 1527.38 26.54 o -6 2 1 39.52 39.63 10.12 o -4 2 1 523.28 489.35 10.86 o -2 2 1 81354.66 83095.67 1107.45 o 0 2 1 28002.70 28822.40 502.42 o 2 2 1 1686.45 1820.16 22.26 o 4 2 1 18699.37 18510.67 176.56 o 6 2 1 51805.52 52590.02 588.12 o 8 2 1 10066.99 9907.46 128.23 o 10 2 1 22082.44 20734.94 284.64 o 12 2 1 13570.10 12652.69 182.50 o 14 2 1 7720.72 7705.81 123.37 o 16 2 1 4453.83 4483.89 86.73 o 18 2 1 1932.35 2028.55 61.64 o 20 2 1 2479.14 2340.92 70.28 o 22 2 1 594.85 576.15 48.80 o 24 2 1 49.83 -12.37 47.90 o 26 2 1 29.82 6.72 54.39 o 28 2 1 1.36 -47.18 68.81 o 30 2 1 257.62 239.76 76.70 o -29 3 1 31.31 61.94 68.04 o -27 3 1 717.08 619.40 71.03 o -25 3 1 608.05 522.45 63.81 o -23 3 1 96.00 60.63 55.36 o -21 3 1 3265.62 3177.86 81.23 o -19 3 1 8315.20 8407.54 139.28 o -17 3 1 319.07 294.97 35.68 o -15 3 1 3484.84 3487.11 72.14 o -13 3 1 9214.50 9352.23 140.23 o -11 3 1 135.24 81.63 20.72 o -9 3 1 1184.14 1192.68 27.98 o -7 3 1 1350.71 1248.91 31.28 o -5 3 1 344.04 332.97 9.80 o -3 3 1 47.06 61.48 13.36 o -1 3 1 796.61 796.38 101.79 o 1 3 1 24815.28 25843.46 390.43 o 3 3 1 6014.87 5667.67 69.63 o 5 3 1 12367.38 12108.29 132.93 o 7 3 1 9915.10 9926.10 118.15 o 9 3 1 1300.08 1098.10 29.19 o 11 3 1 2490.95 2293.80 55.83 o 13 3 1 11692.81 11731.53 172.67 o 15 3 1 7041.93 6703.32 112.49 o 17 3 1 1860.38 1750.07 55.79 o 19 3 1 2137.48 2065.65 62.55 o 21 3 1 11.25 68.85 42.61 o 23 3 1 1.91 -38.08 51.70 o 25 3 1 11.22 -17.69 58.69 o 27 3 1 1.00 56.26 67.40 o 29 3 1 2.08 70.36 74.54 o -28 4 1 34.34 117.31 84.95 o -26 4 1 38.72 -71.33 74.90 o -24 4 1 18.05 10.04 80.66 o -22 4 1 1096.59 1034.27 93.18 o -20 4 1 8.52 92.71 45.54 o -18 4 1 1723.29 1712.44 73.24 o -16 4 1 1393.12 1393.20 43.46 o -14 4 1 626.95 573.90 35.61 o -12 4 1 1134.94 1251.06 40.22 o -10 4 1 2990.54 3213.56 55.27 o -8 4 1 452.59 532.14 19.21 o -6 4 1 10324.69 10858.71 120.30 o -4 4 1 200.73 221.28 22.78 o -2 4 1 102.74 92.34 15.14 o 0 4 1 1224.53 1008.19 52.23 o 2 4 1 58.86 11.79 15.74 o 4 4 1 2107.67 2213.84 45.26 o 6 4 1 7298.34 7582.48 93.86 o 8 4 1 270.89 337.52 23.42 o 10 4 1 5.52 41.19 20.65 o 12 4 1 803.51 758.74 29.44 o 14 4 1 264.66 169.97 30.82 o 16 4 1 435.39 464.70 38.74 o 18 4 1 314.07 225.69 47.82 o 20 4 1 2061.71 1915.09 74.45 o 22 4 1 57.28 29.70 67.23 o 24 4 1 1.12 -68.92 68.92 o 26 4 1 56.61 152.99 79.45 o 28 4 1 20.18 -82.90 82.90 o -27 5 1 21.93 16.49 69.33 o -25 5 1 62.12 54.02 64.80 o -23 5 1 4.56 -51.20 57.94 o -21 5 1 6.66 6.26 52.54 o -19 5 1 156.34 171.97 50.81 o -17 5 1 445.76 525.85 49.38 o -15 5 1 72.01 69.01 61.33 o -13 5 1 509.10 489.14 41.10 o -11 5 1 312.43 290.53 34.90 o -9 5 1 156.16 197.19 22.44 o -7 5 1 394.72 443.93 25.27 o -5 5 1 28.19 17.50 14.10 o -3 5 1 3168.80 3357.07 76.06 o -1 5 1 599.56 474.14 54.38 o 1 5 1 1146.97 1181.96 33.63 o 3 5 1 3816.61 4042.56 70.44 o 5 5 1 876.13 947.04 22.79 o 7 5 1 174.49 162.46 18.54 o 9 5 1 1512.53 1625.62 44.13 o 11 5 1 2101.97 2099.28 62.26 o 13 5 1 311.34 310.94 39.25 o 15 5 1 353.67 332.14 44.56 o 17 5 1 205.92 259.42 49.25 o 19 5 1 79.09 68.51 52.09 o 21 5 1 1529.33 1515.22 74.06 o 23 5 1 1.33 -32.24 59.23 o 25 5 1 286.98 299.58 66.93 o -24 6 1 277.92 288.69 71.63 o -22 6 1 102.19 238.68 63.41 o -20 6 1 120.94 83.03 55.67 o -18 6 1 761.52 816.40 67.62 o -16 6 1 88.07 122.67 46.64 o -14 6 1 1177.50 1320.04 58.24 o -12 6 1 14.09 42.59 37.60 o -10 6 1 44.34 -16.43 32.35 o -8 6 1 21.25 -17.83 28.76 o -6 6 1 1214.06 1261.01 46.35 o -4 6 1 1082.66 1110.48 39.08 o -2 6 1 855.69 861.62 47.72 o 0 6 1 1273.20 1218.54 113.47 o 2 6 1 23.76 -7.85 21.81 o 4 6 1 1062.94 1084.75 27.72 o 6 6 1 328.77 473.36 36.08 o 8 6 1 329.16 317.13 34.42 o 10 6 1 1117.72 1203.33 49.24 o 12 6 1 2687.42 2713.48 129.60 o 14 6 1 23.90 38.04 42.76 o 16 6 1 257.19 209.54 52.42 o 18 6 1 422.74 435.45 57.36 o 20 6 1 68.75 -26.20 79.98 o 22 6 1 57.14 30.34 63.67 o 24 6 1 5.01 30.69 64.14 o -21 7 1 126.02 106.30 62.88 o -19 7 1 35.83 -2.57 58.21 o -17 7 1 196.92 272.16 56.88 o -15 7 1 189.31 271.01 52.19 o -13 7 1 326.16 343.00 47.50 o -11 7 1 13.52 40.09 40.34 o -9 7 1 40.85 23.83 35.77 o -7 7 1 348.63 336.81 34.38 o -5 7 1 34.81 12.29 38.45 o -3 7 1 477.50 531.35 40.98 o -1 7 1 257.68 208.08 70.77 o 1 7 1 12.24 -6.50 34.52 o 3 7 1 2263.04 2447.80 80.64 o 5 7 1 65.19 95.33 28.23 o 7 7 1 50.84 80.42 28.00 o 9 7 1 15.10 -11.55 37.43 o 11 7 1 442.77 435.05 46.22 o 13 7 1 80.12 159.76 47.17 o 15 7 1 23.35 76.64 51.26 o 17 7 1 244.69 180.09 66.06 o 19 7 1 31.52 80.81 58.13 o 21 7 1 205.46 188.83 68.50 o -16 8 1 34.53 -63.98 112.35 o -14 8 1 97.43 5.96 52.55 o -12 8 1 9.72 -48.83 48.83 o -10 8 1 217.67 246.49 44.20 o -8 8 1 114.82 56.61 49.97 o -6 8 1 25.00 -41.45 47.69 o -4 8 1 133.55 131.00 58.30 o -2 8 1 84.63 80.92 47.23 o 0 8 1 162.76 164.62 57.78 o 2 8 1 36.37 42.70 57.76 o 4 8 1 5.86 103.33 44.29 o 6 8 1 49.68 -33.66 35.88 o 8 8 1 52.00 86.17 36.77 o 10 8 1 4.29 -6.26 43.13 o 12 8 1 102.98 144.09 49.80 o 14 8 1 0.33 -25.41 53.42 o 16 8 1 15.48 -57.45 57.45 o -9 9 1 15.01 85.18 61.08 o -7 9 1 190.02 305.47 58.01 o -5 9 1 63.88 145.42 137.77 o -3 9 1 308.38 213.15 126.67 o -1 9 1 7.25 32.53 126.67 o 1 9 1 215.97 69.88 104.85 o 3 9 1 570.65 578.23 146.57 o 5 9 1 127.83 121.31 116.34 o 7 9 1 155.99 -31.28 180.63 o 9 9 1 4.97 -31.85 106.58 o -32 0 2 203.93 208.37 96.74 o -30 0 2 11.32 -8.80 74.61 o -28 0 2 1.29 -51.88 71.22 o -26 0 2 529.72 590.62 73.48 o -24 0 2 17.89 -9.23 75.24 o -22 0 2 1252.90 1487.89 72.71 o -20 0 2 8221.60 8506.26 183.37 o -18 0 2 14552.50 14911.02 282.95 o -16 0 2 23211.19 21412.65 387.01 o -14 0 2 21671.22 20906.85 374.93 o -12 0 2 21494.65 20089.30 357.10 o -10 0 2 56042.32 54709.86 809.72 o -8 0 2 74042.71 74028.84 1089.74 o -6 0 2 7396.80 6889.91 115.72 o 2 0 2 8.11 -25.69 25.69 o 4 0 2 65209.37 65384.36 963.61 o 6 0 2 41948.92 41443.57 615.24 o 8 0 2 2789.87 2364.70 50.98 o 10 0 2 206.45 152.14 28.43 o 12 0 2 1194.76 925.60 56.94 o 14 0 2 18858.00 19596.95 384.83 o 16 0 2 9745.08 9824.85 198.83 o 18 0 2 9726.79 9623.42 376.75 o 20 0 2 11758.38 11924.26 243.69 o 22 0 2 239.27 415.15 60.46 o 24 0 2 2239.02 1992.92 136.00 o 26 0 2 702.02 801.76 79.52 o 28 0 2 54.10 86.71 106.00 o 30 0 2 116.81 329.33 117.10 o -31 1 2 132.92 184.55 63.46 o -29 1 2 59.41 -16.96 51.93 o -27 1 2 1.02 -22.43 46.68 o -25 1 2 22.86 40.29 43.12 o -23 1 2 1623.77 1626.31 56.52 o -21 1 2 16829.12 16927.39 229.03 o -19 1 2 5536.33 5379.38 92.02 o -17 1 2 8148.74 7679.83 113.95 o -15 1 2 23017.65 23265.96 294.17 o -13 1 2 11171.07 11298.93 149.48 o -11 1 2 6086.11 5407.26 77.60 o -9 1 2 27365.77 27800.83 294.53 o -7 1 2 22009.37 21300.20 225.72 o -5 1 2 9314.89 9598.12 97.53 o -3 1 2 25998.75 26352.23 561.37 o -1 1 2 12166.12 12940.98 144.31 o 1 1 2 7985.29 8531.27 76.86 o 3 1 2 51800.17 52888.21 472.49 o 5 1 2 7349.54 7564.79 92.71 o 7 1 2 7470.82 6891.42 79.85 o 9 1 2 559.70 764.74 26.24 o 11 1 2 25686.17 26838.23 366.82 o 13 1 2 4738.73 4322.67 78.92 o 15 1 2 3815.58 3498.45 72.35 o 17 1 2 2759.44 2625.67 68.82 o 19 1 2 5931.31 5816.59 110.51 o 21 1 2 3546.67 3532.63 86.86 o 23 1 2 26.58 89.58 47.33 o 25 1 2 538.58 617.31 64.87 o 27 1 2 4.63 -2.21 57.29 o 29 1 2 127.15 36.13 63.49 o 31 1 2 13.65 -8.04 145.04 o -32 2 2 79.24 87.83 77.48 o -30 2 2 22.58 9.68 66.05 o -28 2 2 68.74 42.35 56.38 o -26 2 2 9.27 27.17 50.95 o -24 2 2 8.30 -44.44 44.44 o -22 2 2 224.97 198.32 43.40 o -20 2 2 2.25 -34.60 34.60 o -18 2 2 3.01 -29.88 29.88 o -16 2 2 703.26 611.11 35.04 o -14 2 2 2229.18 2515.84 55.18 o -12 2 2 1284.36 1312.14 38.18 o -10 2 2 714.33 701.46 25.90 o -8 2 2 79.73 89.59 14.17 o -6 2 2 539.81 491.41 13.12 o -4 2 2 805.36 728.88 28.06 o -2 2 2 1614.90 1655.81 23.45 o 0 2 2 257.53 240.19 7.36 o 2 2 2 1893.89 1939.49 34.38 o 4 2 2 8772.48 8731.57 86.34 o 6 2 2 413.44 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