#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:01 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180857 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018850.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_2018850_Fobs loop_ _publ_author_name 'Akerman, Kate J.' 'Munro, Orde Q.' _publ_section_title ; An X-ray crystallographic and density functional theory study of (3Z)-4-(5-ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one and (3Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one ; _journal_coeditor_code YP3023 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 258 _journal_page_last 262 _journal_volume 69 _journal_year 2013 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.2335 _cell_length_b 8.9651 _cell_length_c 24.7473 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file yp3023Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sulfonyl2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 0 174.67 159.46 12.52 o 4 0 0 5953.61 6083.27 110.24 o 6 0 0 564.63 577.95 12.98 o 1 1 0 2458.49 2417.40 18.69 o 2 1 0 13.30 15.29 1.12 o 3 1 0 384.43 329.38 3.98 o 4 1 0 278.63 310.59 3.00 o 5 1 0 54.91 52.36 1.03 o 6 1 0 164.49 161.58 4.19 o 7 1 0 225.78 229.71 5.74 o 0 2 0 4116.15 3712.57 44.63 o 1 2 0 144.73 151.40 1.58 o 2 2 0 763.10 824.73 6.69 o 3 2 0 131.20 142.39 2.78 o 4 2 0 3.42 12.50 0.47 o 5 2 0 353.17 312.62 8.38 o 6 2 0 52.47 58.17 1.89 o 7 2 0 0.36 0.29 0.63 o 1 3 0 753.31 773.24 6.28 o 2 3 0 120.23 142.45 1.84 o 3 3 0 1023.69 1039.00 10.16 o 4 3 0 11.25 19.20 0.93 o 5 3 0 93.13 106.13 8.21 o 6 3 0 252.18 270.24 13.92 o 7 3 0 13.50 13.99 1.50 o 0 4 0 905.55 867.19 11.31 o 1 4 0 3209.34 3448.48 31.95 o 2 4 0 2120.90 2280.73 21.64 o 3 4 0 0.00 4.26 0.59 o 4 4 0 63.09 61.29 1.43 o 5 4 0 199.90 194.74 8.21 o 6 4 0 936.06 951.27 12.16 o 7 4 0 1.67 1.63 0.84 o 1 5 0 435.52 488.52 5.18 o 2 5 0 406.43 425.31 4.12 o 3 5 0 197.55 206.28 2.77 o 4 5 0 647.75 656.12 8.67 o 5 5 0 129.79 129.28 5.08 o 6 5 0 192.15 188.43 4.96 o 0 6 0 45.51 47.67 2.03 o 1 6 0 381.69 358.25 5.96 o 2 6 0 690.24 689.08 7.28 o 3 6 0 344.69 363.06 5.18 o 4 6 0 296.83 276.17 4.39 o 5 6 0 8.60 4.40 1.52 o 6 6 0 241.66 274.79 6.50 o 1 7 0 221.19 204.25 3.67 o 2 7 0 99.97 90.49 2.06 o 3 7 0 1130.32 1125.99 12.91 o 4 7 0 192.79 178.35 3.69 o 5 7 0 10.62 13.47 1.85 o 6 7 0 2.20 6.39 1.59 o 0 8 0 210.48 218.62 7.11 o 1 8 0 707.52 665.56 10.54 o 2 8 0 2272.90 2173.18 27.96 o 3 8 0 237.90 272.84 4.73 o 4 8 0 45.98 40.56 1.61 o 5 8 0 1.40 4.03 1.37 o 1 9 0 123.88 107.36 3.64 o 2 9 0 21.20 24.58 1.56 o 3 9 0 158.95 173.46 3.81 o 4 9 0 96.18 93.48 5.92 o 0 10 0 164.64 179.70 7.11 o 1 10 0 0.87 2.12 1.20 o 2 10 0 466.54 444.44 8.55 o 3 10 0 36.13 54.26 2.30 o 1 11 0 320.47 353.12 7.77 o 1 0 1 13.24 -0.19 0.19 o 2 0 1 3040.13 3170.34 26.61 o 3 0 1 46.05 31.88 1.39 o 4 0 1 924.87 916.78 15.67 o 5 0 1 3.17 3.55 0.59 o 6 0 1 1.28 1.41 0.54 o 7 0 1 121.54 112.81 3.83 o -7 1 1 33.47 29.94 2.87 o -6 1 1 193.84 196.98 4.27 o -5 1 1 230.86 225.21 4.38 o -4 1 1 1544.90 1570.61 16.07 o -3 1 1 987.64 1058.45 8.40 o -2 1 1 3834.79 3875.43 33.19 o -1 1 1 131.70 120.89 1.12 o 0 1 1 4196.03 4040.44 51.92 o 1 1 1 132.38 118.28 1.56 o 2 1 1 3817.47 3847.70 29.00 o 3 1 1 984.68 1048.38 8.31 o 4 1 1 1564.77 1580.26 12.22 o 5 1 1 228.85 223.77 2.30 o 6 1 1 194.55 196.73 3.30 o 7 1 1 34.35 33.74 2.21 o -7 2 1 60.47 61.88 2.13 o -6 2 1 353.10 331.30 6.17 o -5 2 1 1223.12 1169.05 19.46 o -4 2 1 150.17 141.07 2.56 o -3 2 1 1458.89 1479.64 15.66 o -2 2 1 759.41 761.83 6.15 o -1 2 1 2477.51 2335.67 17.40 o 0 2 1 340.07 360.39 7.15 o 1 2 1 2442.87 2304.79 17.78 o 2 2 1 750.69 748.81 7.24 o 3 2 1 1433.88 1470.73 11.45 o 4 2 1 151.07 145.25 1.64 o 5 2 1 1199.21 1169.03 10.15 o 6 2 1 355.36 335.78 5.09 o 7 2 1 65.20 64.60 1.76 o -7 3 1 75.83 71.76 2.39 o -6 3 1 1259.90 1246.32 17.76 o -5 3 1 714.00 665.21 13.28 o -4 3 1 1304.97 1301.82 22.93 o -3 3 1 616.86 641.96 5.47 o -2 3 1 994.65 939.15 8.34 o -1 3 1 473.06 477.04 3.76 o 0 3 1 14.31 7.82 0.40 o 1 3 1 476.24 481.72 5.43 o 2 3 1 974.43 924.59 9.63 o 3 3 1 609.31 636.98 5.62 o 4 3 1 1291.04 1275.54 10.51 o 5 3 1 721.53 685.41 8.70 o 6 3 1 1228.85 1232.32 14.84 o 7 3 1 74.62 73.27 2.24 o -7 4 1 228.81 230.77 4.62 o -6 4 1 2.52 4.60 1.08 o -5 4 1 248.41 240.42 7.36 o -4 4 1 53.54 63.50 4.91 o -3 4 1 323.33 305.37 4.27 o -2 4 1 1526.20 1528.82 11.99 o -1 4 1 74.08 74.30 1.57 o 0 4 1 769.36 757.90 7.13 o 1 4 1 64.36 64.70 1.26 o 2 4 1 1525.57 1532.63 17.05 o 3 4 1 326.30 307.68 4.12 o 4 4 1 51.73 59.44 1.23 o 5 4 1 252.48 245.25 4.18 o 6 4 1 2.76 5.99 1.13 o 7 4 1 222.86 235.06 4.44 o -6 5 1 28.37 32.66 2.88 o -5 5 1 141.34 142.14 5.41 o -4 5 1 353.18 342.99 9.14 o -3 5 1 242.96 251.26 3.09 o -2 5 1 143.88 170.53 2.12 o -1 5 1 82.61 75.68 1.29 o 0 5 1 419.98 442.50 4.80 o 1 5 1 82.61 74.35 1.49 o 2 5 1 148.68 172.47 2.48 o 3 5 1 241.55 252.89 3.25 o 4 5 1 356.23 341.24 4.42 o 5 5 1 143.06 134.75 3.07 o 6 5 1 30.00 34.94 1.77 o -6 6 1 18.39 17.83 1.95 o -5 6 1 42.54 53.98 3.72 o -4 6 1 248.56 267.35 8.12 o -3 6 1 252.70 249.24 4.57 o -2 6 1 51.24 48.80 1.57 o -1 6 1 28.34 28.19 1.02 o 0 6 1 11.68 8.54 0.58 o 1 6 1 30.48 28.84 1.06 o 2 6 1 51.74 48.43 2.08 o 3 6 1 246.83 243.47 4.06 o 4 6 1 247.37 257.08 4.84 o 5 6 1 42.94 50.98 2.60 o 6 6 1 17.78 18.99 1.99 o -6 7 1 152.90 165.21 5.15 o -5 7 1 28.60 26.23 3.22 o -4 7 1 3.14 5.75 1.86 o -3 7 1 85.61 80.12 2.18 o -2 7 1 452.86 455.36 8.84 o -1 7 1 70.60 80.39 2.20 o 0 7 1 102.85 95.89 2.35 o 1 7 1 70.69 78.50 2.18 o 2 7 1 465.36 443.16 5.49 o 3 7 1 84.19 78.05 2.21 o 4 7 1 2.40 4.56 0.77 o 5 7 1 27.75 27.43 2.33 o 6 7 1 152.87 172.37 5.15 o -5 8 1 382.44 388.77 8.59 o -4 8 1 31.69 34.86 3.55 o -3 8 1 225.12 231.21 4.18 o -2 8 1 21.71 26.13 1.44 o -1 8 1 1632.43 1603.87 17.68 o 0 8 1 117.12 114.18 3.53 o 1 8 1 1651.12 1628.41 17.75 o 2 8 1 22.18 25.99 1.44 o 3 8 1 211.82 217.90 4.54 o 4 8 1 30.22 30.52 2.12 o 5 8 1 391.61 395.28 11.51 o -4 9 1 309.04 306.10 10.32 o -3 9 1 81.76 84.52 2.65 o -2 9 1 847.84 810.00 9.11 o -1 9 1 61.42 60.82 2.79 o 0 9 1 710.73 719.49 11.67 o 1 9 1 59.81 57.49 3.64 o 2 9 1 844.35 811.56 9.72 o 3 9 1 80.99 82.04 2.66 o 4 9 1 318.25 326.27 6.25 o -3 10 1 257.29 251.13 4.86 o -2 10 1 7.08 10.38 2.88 o -1 10 1 154.21 152.51 6.01 o 0 10 1 44.22 46.41 2.75 o 1 10 1 156.87 154.09 4.60 o 2 10 1 7.28 10.35 1.59 o 3 10 1 248.30 251.92 5.00 o -1 11 1 86.96 83.52 3.69 o 0 11 1 3.15 4.40 1.44 o 1 11 1 86.94 86.92 3.77 o 0 0 2 576.59 554.00 9.48 o 1 0 2 12282.97 11845.24 224.83 o 2 0 2 6306.41 6081.53 47.00 o 3 0 2 423.50 424.37 3.44 o 4 0 2 259.15 247.37 2.27 o 5 0 2 841.14 852.09 16.58 o 6 0 2 698.10 658.61 9.34 o 7 0 2 149.13 146.72 2.94 o -7 1 2 267.88 264.32 4.57 o -6 1 2 102.58 108.75 3.05 o -5 1 2 476.63 446.45 11.93 o -4 1 2 104.64 108.53 3.57 o -3 1 2 897.04 923.71 12.96 o -2 1 2 2006.90 2077.98 21.31 o -1 1 2 11238.10 10848.32 177.69 o 0 1 2 243.36 227.67 2.60 o 1 1 2 11108.61 10920.41 116.95 o 2 1 2 1990.92 2087.01 14.71 o 3 1 2 920.12 959.07 7.10 o 4 1 2 109.55 115.19 1.49 o 5 1 2 466.84 444.71 7.03 o 6 1 2 104.19 114.65 2.41 o 7 1 2 269.86 265.21 6.33 o -7 2 2 61.41 62.46 2.17 o -6 2 2 97.29 99.32 3.04 o -5 2 2 337.34 336.21 6.14 o -4 2 2 1.88 5.29 1.02 o -3 2 2 84.93 87.40 3.17 o -2 2 2 29.77 39.82 1.16 o -1 2 2 872.84 845.55 6.56 o 0 2 2 1112.40 1112.87 8.70 o 1 2 2 882.26 857.77 8.66 o 2 2 2 28.35 40.25 0.85 o 3 2 2 82.73 82.79 1.57 o 4 2 2 2.50 6.02 0.41 o 5 2 2 340.35 340.22 3.61 o 6 2 2 97.25 91.52 1.65 o 7 2 2 63.28 60.91 2.84 o -7 3 2 32.26 30.87 1.77 o -6 3 2 95.25 93.42 3.05 o -5 3 2 50.61 53.74 2.15 o -4 3 2 212.17 204.33 10.24 o -3 3 2 530.12 573.74 7.02 o -2 3 2 1944.33 2118.76 15.85 o -1 3 2 158.24 148.29 1.48 o 0 3 2 330.59 332.45 3.08 o 1 3 2 160.55 147.08 2.24 o 2 3 2 1947.01 2086.80 16.41 o 3 3 2 534.77 568.58 5.10 o 4 3 2 210.98 205.47 2.36 o 5 3 2 51.41 56.41 1.15 o 6 3 2 96.39 98.95 2.47 o 7 3 2 32.99 33.59 1.53 o -7 4 2 14.16 17.23 1.52 o -6 4 2 203.66 198.17 4.72 o -5 4 2 267.68 265.14 5.44 o -4 4 2 877.25 927.11 18.11 o -3 4 2 322.14 329.28 5.86 o -2 4 2 462.70 490.43 4.35 o -1 4 2 1723.43 1776.37 29.66 o 0 4 2 273.39 272.91 2.83 o 1 4 2 1712.90 1772.68 15.42 o 2 4 2 450.11 477.59 5.02 o 3 4 2 330.16 330.98 3.40 o 4 4 2 869.73 896.66 7.32 o 5 4 2 266.30 264.33 3.68 o 6 4 2 194.95 196.61 3.80 o 7 4 2 13.82 18.53 1.37 o -6 5 2 259.30 249.25 7.78 o -5 5 2 731.42 737.08 16.41 o -4 5 2 56.27 56.52 3.38 o -3 5 2 1601.86 1603.12 15.70 o -2 5 2 237.59 237.99 3.80 o -1 5 2 377.53 351.61 3.64 o 0 5 2 1631.26 1875.77 16.34 o 1 5 2 369.09 347.79 4.02 o 2 5 2 240.15 240.13 2.81 o 3 5 2 1625.77 1618.44 16.95 o 4 5 2 57.12 58.83 1.76 o 5 5 2 755.73 763.30 8.05 o 6 5 2 260.12 237.47 4.46 o -6 6 2 401.93 392.06 10.83 o -5 6 2 42.76 37.73 3.22 o -4 6 2 229.10 218.79 7.45 o -3 6 2 495.69 491.87 5.19 o -2 6 2 504.71 497.11 5.35 o -1 6 2 56.40 55.16 1.61 o 0 6 2 335.94 302.01 5.14 o 1 6 2 60.20 61.35 1.50 o 2 6 2 496.18 484.59 5.11 o 3 6 2 494.04 477.47 5.80 o 4 6 2 244.65 234.44 4.02 o 5 6 2 40.52 36.78 1.37 o 6 6 2 395.20 399.07 8.13 o -6 7 2 4.04 5.75 1.49 o -5 7 2 261.92 248.57 8.46 o -4 7 2 101.41 101.36 5.08 o -3 7 2 352.06 325.34 4.95 o -2 7 2 11.15 12.24 1.04 o -1 7 2 749.73 736.32 8.95 o 0 7 2 0.02 0.08 0.42 o 1 7 2 741.69 725.97 9.02 o 2 7 2 12.24 12.55 0.89 o 3 7 2 361.16 336.44 4.69 o 4 7 2 100.96 103.78 2.63 o 5 7 2 260.67 257.22 6.29 o 6 7 2 3.48 4.01 1.37 o -5 8 2 148.94 171.24 7.28 o -4 8 2 10.55 14.89 2.54 o -3 8 2 319.98 308.53 4.94 o -2 8 2 44.35 56.60 2.13 o -1 8 2 110.39 93.82 3.16 o 0 8 2 12.42 10.67 1.37 o 1 8 2 110.62 101.15 2.84 o 2 8 2 45.32 59.34 1.89 o 3 8 2 321.37 299.30 5.17 o 4 8 2 10.99 15.23 1.53 o 5 8 2 148.59 170.73 7.11 o -4 9 2 125.91 128.26 6.60 o -3 9 2 283.94 291.75 5.76 o -2 9 2 76.83 74.71 2.93 o -1 9 2 133.38 128.92 3.93 o 0 9 2 757.01 732.42 15.82 o 1 9 2 127.96 119.94 3.89 o 2 9 2 75.05 72.32 2.25 o 3 9 2 289.28 298.81 5.38 o 4 9 2 125.30 131.88 3.81 o -3 10 2 151.84 167.52 5.08 o -2 10 2 57.42 58.55 2.84 o -1 10 2 116.75 108.13 3.85 o 0 10 2 873.26 847.10 20.05 o 1 10 2 113.18 114.75 4.65 o 2 10 2 56.34 60.15 2.18 o 3 10 2 151.33 167.75 4.06 o -1 11 2 147.73 149.64 4.77 o 0 11 2 53.45 53.67 3.11 o 1 11 2 151.03 146.98 7.19 o 1 0 3 606.23 567.82 10.74 o 2 0 3 6.85 7.82 0.60 o 3 0 3 13.58 16.27 0.95 o 4 0 3 211.67 195.01 3.64 o 5 0 3 455.07 445.92 7.39 o 6 0 3 445.40 431.28 11.25 o 7 0 3 4.65 5.94 1.12 o -7 1 3 10.04 11.73 1.62 o -6 1 3 105.25 109.95 3.25 o -5 1 3 959.62 929.84 16.16 o -4 1 3 1129.92 1170.54 12.86 o -3 1 3 821.62 864.69 9.69 o -2 1 3 5066.71 4886.43 50.28 o -1 1 3 5209.54 5091.12 60.66 o 0 1 3 2082.30 2093.23 21.08 o 1 1 3 5214.95 5131.60 44.24 o 2 1 3 5094.00 5020.60 60.28 o 3 1 3 822.67 877.47 6.84 o 4 1 3 1112.32 1149.19 8.62 o 5 1 3 971.61 951.18 13.57 o 6 1 3 111.41 118.67 2.57 o 7 1 3 9.08 8.97 1.12 o -7 2 3 704.56 666.24 9.28 o -6 2 3 172.29 183.64 4.29 o -5 2 3 991.14 1001.70 14.70 o -4 2 3 224.31 228.55 4.42 o -3 2 3 902.18 859.77 9.72 o -2 2 3 1562.02 1627.65 14.20 o -1 2 3 7409.50 7385.13 71.25 o 0 2 3 6166.18 5895.19 79.42 o 1 2 3 7392.37 7369.76 63.79 o 2 2 3 1525.38 1566.40 15.17 o 3 2 3 903.36 874.83 6.68 o 4 2 3 229.41 233.03 2.40 o 5 2 3 980.93 1010.98 9.59 o 6 2 3 163.49 172.28 2.49 o 7 2 3 709.33 675.10 12.04 o -7 3 3 217.46 216.04 5.15 o -6 3 3 68.20 66.71 2.62 o -5 3 3 331.18 333.24 6.21 o -4 3 3 666.92 645.96 9.72 o -3 3 3 770.22 755.30 11.94 o -2 3 3 1530.27 1453.16 14.68 o -1 3 3 1290.02 1332.03 9.26 o 1 3 3 1262.84 1281.51 13.38 o 2 3 3 1511.86 1432.45 13.15 o 3 3 3 778.44 777.98 7.29 o 4 3 3 648.77 620.55 5.31 o 5 3 3 318.93 327.76 4.02 o 6 3 3 69.42 67.78 1.49 o 7 3 3 214.81 208.58 5.49 o -7 4 3 40.25 46.14 2.50 o -6 4 3 11.03 11.09 1.44 o -5 4 3 351.15 344.70 6.63 o -4 4 3 277.48 271.75 7.45 o -3 4 3 69.50 61.30 4.06 o -2 4 3 18.33 17.76 0.57 o -1 4 3 84.78 94.28 1.20 o 0 4 3 474.00 437.17 4.08 o 1 4 3 85.49 93.07 1.69 o 2 4 3 16.27 16.24 0.74 o 3 4 3 76.85 66.04 1.11 o 4 4 3 281.75 269.18 3.17 o 5 4 3 350.54 353.24 4.34 o 6 4 3 11.04 13.82 1.14 o 7 4 3 43.30 45.13 1.76 o -6 5 3 42.00 39.43 3.22 o -5 5 3 272.14 280.89 8.29 o -4 5 3 7.36 11.84 2.03 o -3 5 3 341.00 327.83 6.16 o -2 5 3 211.37 198.82 2.29 o -1 5 3 267.09 283.48 2.98 o 0 5 3 44.03 44.55 1.28 o 1 5 3 264.06 277.45 3.09 o 2 5 3 212.60 201.83 2.62 o 3 5 3 344.15 333.89 4.30 o 4 5 3 8.10 13.02 1.12 o 5 5 3 274.08 275.07 3.75 o 6 5 3 43.42 47.62 3.09 o -6 6 3 138.57 151.44 6.26 o -5 6 3 60.29 61.09 3.89 o -4 6 3 74.76 73.44 4.06 o -3 6 3 249.75 226.49 5.14 o -2 6 3 82.11 76.99 1.51 o -1 6 3 164.72 180.15 2.38 o 0 6 3 27.67 30.49 1.03 o 1 6 3 161.18 175.55 2.75 o 2 6 3 81.63 78.79 1.64 o 3 6 3 250.07 229.90 3.52 o 4 6 3 73.16 73.04 1.89 o 5 6 3 62.47 60.64 1.89 o 6 6 3 137.48 145.73 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