#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231393.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_2231393_Fobs loop_ _publ_author_name 'Yang, Yan' 'Lu, Weicheng' 'Lian, Chaomei' 'Zhu, Yulin' _publ_section_title ; 9-(4-Chlorophenyl)-4a-hydroxy-4,4a,5,6,9,9a-hexahydro-3H-xanthene-1,8(2H,7H)-dione ; _journal_coeditor_code AA2018 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2386 _journal_volume 67 _journal_year 2011 _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 110.307 _cell_angle_gamma 90.000 _cell_length_a 25.0758 _cell_length_b 12.7715 _cell_length_c 11.3825 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file aa2018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' se in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.47 _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 7794.08 7326.73 143.68 o 4 0 0 12304.01 11495.53 129.34 o 6 0 0 57810.44 58476.29 616.53 o 8 0 0 6961.11 6467.01 115.75 o 10 0 0 822.50 717.32 23.64 o 12 0 0 386.43 396.43 20.05 o 14 0 0 571.17 572.95 25.40 o 16 0 0 2313.45 2427.42 54.96 o 18 0 0 23.02 11.59 18.21 o 20 0 0 40.83 59.05 23.31 o 22 0 0 757.61 897.34 56.86 o 24 0 0 191.09 120.47 45.24 o 26 0 0 303.15 306.13 62.75 o 28 0 0 344.72 451.25 76.21 o 1 1 0 9747.40 9916.53 137.89 o 3 1 0 28961.31 28435.02 303.40 o 5 1 0 1684.96 1626.96 23.01 o 7 1 0 12703.07 11606.56 97.69 o 9 1 0 144.43 208.25 11.55 o 11 1 0 3202.33 2922.51 37.99 o 13 1 0 171.99 192.29 11.26 o 15 1 0 351.32 395.79 27.04 o 17 1 0 200.35 291.71 23.82 o 19 1 0 56.94 57.07 22.63 o 21 1 0 2362.11 2360.57 59.15 o 23 1 0 18.53 -12.51 17.71 o 25 1 0 74.76 92.18 29.38 o 27 1 0 317.49 374.54 50.52 o 0 2 0 4046.62 4177.44 120.17 o 2 2 0 3776.76 3426.46 48.23 o 4 2 0 27730.72 26475.20 252.75 o 6 2 0 175.53 124.51 9.06 o 8 2 0 17510.72 17237.42 157.48 o 10 2 0 2249.00 2069.19 30.46 o 12 2 0 3115.56 2867.83 44.72 o 14 2 0 6297.13 6488.65 71.05 o 16 2 0 70.55 77.68 10.97 o 18 2 0 715.59 893.40 46.00 o 20 2 0 66.69 76.89 21.06 o 22 2 0 833.97 872.62 48.20 o 24 2 0 84.12 39.91 22.27 o 26 2 0 125.63 135.67 33.64 o 1 3 0 6999.44 6569.88 86.23 o 3 3 0 2850.03 2617.82 44.53 o 5 3 0 12592.42 12376.30 152.92 o 7 3 0 15755.16 16113.85 167.08 o 9 3 0 5061.11 5191.27 62.71 o 11 3 0 3232.97 3056.97 46.46 o 13 3 0 6576.54 6756.49 73.07 o 15 3 0 37.40 50.19 11.96 o 17 3 0 1947.33 2138.00 44.39 o 19 3 0 209.02 236.32 22.60 o 21 3 0 315.37 298.91 33.13 o 23 3 0 453.56 435.50 39.85 o 25 3 0 838.13 940.13 55.70 o 27 3 0 14.56 -26.48 36.85 o 0 4 0 3477.52 3322.98 66.80 o 2 4 0 23191.04 22643.77 262.70 o 4 4 0 3674.49 3710.02 61.60 o 6 4 0 13014.17 12579.58 201.32 o 8 4 0 11781.74 11860.67 156.23 o 10 4 0 12.26 28.85 11.69 o 12 4 0 1690.00 1670.67 46.21 o 14 4 0 3460.66 3431.59 66.75 o 16 4 0 257.45 211.68 25.55 o 18 4 0 2830.75 2888.78 77.08 o 20 4 0 263.91 321.95 34.25 o 22 4 0 342.23 376.37 41.17 o 24 4 0 0.21 -11.02 35.69 o 26 4 0 3.83 -4.45 19.79 o 1 5 0 68.80 68.13 10.06 o 3 5 0 9144.74 9005.96 123.48 o 5 5 0 567.76 542.79 23.29 o 7 5 0 1269.99 1206.55 56.91 o 9 5 0 944.08 910.40 35.57 o 11 5 0 108.63 105.96 27.46 o 13 5 0 2.02 2.88 12.91 o 15 5 0 35.97 72.11 25.46 o 17 5 0 23.05 12.16 22.85 o 19 5 0 193.94 252.72 78.96 o 21 5 0 6.00 5.60 27.15 o 23 5 0 103.56 76.64 64.69 o 25 5 0 286.63 307.87 51.36 o 0 6 0 22128.79 21514.39 661.43 o 2 6 0 167.44 160.94 14.46 o 4 6 0 2927.60 2949.34 59.34 o 6 6 0 1280.58 1486.39 41.21 o 8 6 0 887.58 897.06 33.54 o 10 6 0 114.85 145.42 19.98 o 12 6 0 333.82 318.42 46.92 o 14 6 0 130.64 104.33 29.96 o 16 6 0 94.29 52.71 62.10 o 18 6 0 125.13 96.89 31.42 o 20 6 0 243.92 212.20 42.24 o 22 6 0 42.10 -13.39 57.40 o 24 6 0 44.75 24.05 30.56 o 1 7 0 796.78 839.52 27.12 o 3 7 0 591.32 574.10 23.26 o 5 7 0 1694.62 1844.61 49.47 o 7 7 0 820.77 926.09 35.59 o 9 7 0 589.11 490.23 28.87 o 11 7 0 360.28 378.09 69.40 o 13 7 0 103.70 128.58 31.78 o 15 7 0 78.73 48.87 28.37 o 17 7 0 37.52 71.38 38.10 o 19 7 0 1181.09 1175.00 73.57 o 21 7 0 353.54 263.13 83.75 o 23 7 0 3.15 -0.60 27.68 o 25 7 0 18.78 -19.17 28.41 o 0 8 0 607.96 707.78 45.24 o 2 8 0 1339.27 1159.11 34.07 o 4 8 0 79.18 71.94 13.45 o 6 8 0 6.56 17.12 28.49 o 8 8 0 1812.11 1731.75 52.14 o 10 8 0 19.21 48.31 23.65 o 12 8 0 24.58 4.11 23.35 o 14 8 0 680.45 799.14 136.37 o 16 8 0 154.29 212.04 43.62 o 18 8 0 159.93 149.63 39.88 o 20 8 0 0.83 38.08 31.62 o 22 8 0 56.84 80.27 38.48 o 24 8 0 21.71 41.36 37.31 o 1 9 0 678.65 735.87 29.69 o 3 9 0 2379.57 2485.21 54.07 o 5 9 0 460.02 572.44 27.79 o 7 9 0 46.24 51.28 17.63 o 9 9 0 86.18 97.34 29.26 o 11 9 0 67.29 63.57 29.66 o 13 9 0 0.02 -9.00 24.95 o 15 9 0 47.43 -7.80 25.49 o 17 9 0 6.12 46.66 41.91 o 19 9 0 22.84 31.99 81.80 o 21 9 0 257.17 223.67 67.37 o 0 10 0 4748.01 4512.80 136.42 o 2 10 0 325.89 330.30 24.24 o 4 10 0 390.49 452.97 27.03 o 6 10 0 836.17 820.78 33.98 o 8 10 0 336.42 309.54 40.59 o 10 10 0 203.42 118.47 32.79 o 12 10 0 250.43 216.48 68.18 o 14 10 0 16.05 6.04 25.70 o 16 10 0 40.20 48.09 34.69 o 18 10 0 25.30 44.29 35.26 o 20 10 0 97.62 209.90 47.80 o 1 11 0 48.46 55.55 16.38 o 3 11 0 1592.16 1473.94 45.87 o 5 11 0 27.46 39.33 17.35 o 7 11 0 363.08 388.04 34.12 o 9 11 0 727.55 761.36 43.04 o 11 11 0 0.35 30.00 29.53 o 13 11 0 38.67 -20.87 26.44 o 15 11 0 5.37 0.21 29.51 o 17 11 0 3.85 -19.52 27.68 o 19 11 0 14.65 11.47 34.14 o 0 12 0 51.21 242.39 52.69 o 2 12 0 292.71 338.72 27.74 o 4 12 0 74.13 39.94 18.33 o 6 12 0 158.85 162.19 27.15 o 8 12 0 25.00 46.82 26.55 o 10 12 0 13.65 8.45 18.36 o 12 12 0 572.93 573.65 84.89 o 14 12 0 0.23 33.10 32.72 o 16 12 0 121.79 147.62 71.91 o 1 13 0 640.07 638.46 36.86 o 3 13 0 71.12 26.70 22.18 o 5 13 0 17.23 15.57 24.61 o 7 13 0 0.30 -23.41 17.22 o 9 13 0 215.63 200.50 41.76 o 11 13 0 171.18 225.47 45.27 o 13 13 0 314.31 264.75 48.39 o 0 14 0 146.35 99.88 41.99 o 2 14 0 21.68 20.65 20.80 o 4 14 0 72.76 41.95 27.35 o 6 14 0 60.16 38.26 32.06 o 8 14 0 13.51 25.95 30.98 o 10 14 0 141.52 174.58 43.96 o 1 15 0 233.25 169.44 49.29 o 3 15 0 260.34 250.93 44.45 o 5 15 0 0.23 21.45 29.26 o -27 1 1 133.88 115.20 33.40 o -25 1 1 204.01 283.07 34.50 o -23 1 1 4.57 0.72 14.40 o -21 1 1 62.14 60.66 16.19 o -19 1 1 2.03 10.55 11.61 o -17 1 1 289.08 309.99 17.79 o -15 1 1 690.70 740.25 24.58 o -13 1 1 294.93 304.38 12.55 o -11 1 1 1714.75 1626.24 25.11 o -9 1 1 2629.55 2502.80 30.50 o -7 1 1 4851.67 4623.79 59.90 o -5 1 1 3051.88 2893.75 39.41 o -3 1 1 2214.72 1926.62 30.77 o -1 1 1 432.38 417.15 13.05 o 1 1 1 574.46 666.47 15.20 o 3 1 1 3218.43 3033.11 37.79 o 5 1 1 41468.99 41299.27 344.85 o 7 1 1 7505.50 7411.03 68.55 o 9 1 1 2603.59 2339.72 32.19 o 11 1 1 32.67 33.64 7.75 o 13 1 1 3.40 13.64 7.20 o 15 1 1 415.94 449.79 17.98 o 17 1 1 635.98 640.77 37.78 o 19 1 1 3.76 -2.09 16.58 o 21 1 1 658.86 608.73 40.60 o 23 1 1 365.79 362.82 44.02 o 25 1 1 400.46 416.23 119.34 o 27 1 1 3.71 -5.26 46.94 o -28 2 1 202.93 263.51 52.37 o -26 2 1 88.82 91.80 26.00 o -24 2 1 10.81 6.24 22.15 o -22 2 1 474.44 438.76 30.82 o -20 2 1 621.03 636.06 32.05 o -18 2 1 177.89 192.20 19.62 o -16 2 1 34.18 39.26 10.46 o -14 2 1 615.28 624.80 20.94 o -12 2 1 109.46 132.23 9.94 o -10 2 1 2654.54 2595.55 45.61 o -8 2 1 26712.73 25798.89 257.17 o -6 2 1 2883.73 2674.21 46.98 o -4 2 1 53032.18 53324.21 671.17 o -2 2 1 3441.04 3644.65 50.70 o 0 2 1 9428.79 9417.08 85.09 o 2 2 1 16021.97 15819.54 254.74 o 4 2 1 7529.02 7686.42 84.48 o 6 2 1 3972.26 3654.22 43.83 o 8 2 1 18748.62 17808.79 199.00 o 10 2 1 1388.09 1470.49 26.44 o 12 2 1 6.21 2.82 6.10 o 14 2 1 2005.90 2023.95 35.31 o 16 2 1 1683.62 1694.32 34.12 o 18 2 1 330.33 340.32 26.03 o 20 2 1 449.82 441.74 36.26 o 22 2 1 657.68 693.52 45.08 o 24 2 1 640.69 731.60 57.92 o 26 2 1 0.18 18.05 44.99 o -27 3 1 157.28 178.36 33.16 o -25 3 1 52.16 56.15 25.00 o -23 3 1 324.17 301.70 34.72 o -21 3 1 273.34 257.02 31.41 o -19 3 1 449.85 463.49 40.33 o -17 3 1 547.07 499.80 26.62 o -15 3 1 8.87 5.78 14.16 o -13 3 1 1.81 3.60 8.77 o -11 3 1 125.43 171.84 16.61 o -9 3 1 6471.71 6518.64 97.81 o -7 3 1 1259.16 1266.15 37.67 o -5 3 1 1145.66 1108.54 46.49 o -3 3 1 2443.47 2416.94 62.76 o -1 3 1 1513.08 1579.44 27.09 o 1 3 1 642.09 679.29 20.63 o 3 3 1 392.26 400.00 21.44 o 5 3 1 3040.77 3041.88 43.71 o 7 3 1 251.04 225.89 12.06 o 9 3 1 1305.30 1182.07 30.82 o 11 3 1 2864.48 2836.57 44.34 o 13 3 1 49.96 85.25 11.02 o 15 3 1 52.56 61.89 11.64 o 17 3 1 1123.40 1133.31 38.72 o 19 3 1 964.25 984.22 45.00 o 21 3 1 1.95 2.53 18.40 o 23 3 1 323.19 316.96 35.64 o 25 3 1 8.69 37.34 25.90 o -26 4 1 36.06 9.35 22.25 o -24 4 1 109.33 76.71 37.11 o -22 4 1 203.24 235.12 32.37 o -20 4 1 208.28 267.07 30.86 o -18 4 1 216.12 209.88 25.46 o -16 4 1 1563.56 1579.62 43.90 o -14 4 1 298.32 316.96 25.06 o -12 4 1 900.30 1006.42 67.80 o -10 4 1 441.95 404.98 23.22 o -8 4 1 4173.43 4464.84 75.92 o -6 4 1 9917.57 9830.75 131.70 o -4 4 1 1799.88 1597.82 39.11 o -2 4 1 1033.27 854.76 25.80 o 0 4 1 456.59 568.61 18.02 o 2 4 1 2500.70 2569.37 47.21 o 4 4 1 16182.92 15439.01 175.77 o 6 4 1 8554.17 8675.28 116.53 o 8 4 1 7096.61 7254.49 128.24 o 10 4 1 1104.67 1114.83 35.07 o 12 4 1 12947.65 12851.03 133.81 o 14 4 1 1795.72 1829.31 46.32 o 16 4 1 712.01 840.36 28.86 o 18 4 1 3033.04 3178.58 68.44 o 20 4 1 39.41 42.56 17.27 o 22 4 1 14.16 11.76 21.48 o 24 4 1 9.56 -32.42 46.93 o 26 4 1 14.88 27.85 24.99 o -27 5 1 5.31 14.78 29.34 o -25 5 1 30.75 35.81 30.83 o -23 5 1 11.88 9.65 30.89 o -21 5 1 345.22 268.16 42.01 o -19 5 1 16.05 10.72 41.43 o -17 5 1 617.84 648.09 37.42 o -15 5 1 40.88 39.33 16.20 o -13 5 1 0.05 24.16 17.66 o -11 5 1 1004.57 873.98 55.16 o -9 5 1 36992.08 38806.75 519.61 o -7 5 1 257.96 284.55 20.38 o -5 5 1 15034.55 16209.96 202.60 o -3 5 1 92.48 156.73 15.28 o -1 5 1 1452.05 1345.59 30.42 o 1 5 1 0.67 4.31 7.64 o 3 5 1 5386.86 5700.73 86.75 o 5 5 1 19436.63 20523.04 347.46 o 7 5 1 1733.67 1900.07 43.52 o 9 5 1 752.39 763.86 28.28 o 11 5 1 125.90 176.12 25.18 o 13 5 1 438.86 468.31 51.68 o 15 5 1 60.36 82.30 35.95 o 17 5 1 575.06 517.51 37.27 o 19 5 1 122.25 60.58 22.49 o 21 5 1 118.56 127.26 36.81 o 23 5 1 1.37 -5.93 29.51 o 25 5 1 8.55 -18.00 35.10 o -26 6 1 14.74 56.04 45.64 o -24 6 1 48.64 23.28 38.18 o -22 6 1 49.65 75.35 33.34 o -20 6 1 0.30 27.95 36.24 o -18 6 1 115.50 130.78 64.94 o -16 6 1 622.60 647.69 61.62 o -14 6 1 149.31 178.97 22.55 o -12 6 1 445.93 400.63 27.27 o -10 6 1 844.96 947.21 36.25 o -8 6 1 66.67 52.97 13.27 o -6 6 1 11043.20 11602.32 159.24 o -4 6 1 1047.23 1158.37 35.96 o -2 6 1 1015.55 1142.38 30.20 o 0 6 1 2486.09 2421.90 44.46 o 2 6 1 8694.35 8873.13 107.76 o 4 6 1 2692.32 2678.33 55.67 o 6 6 1 3147.16 3710.74 69.11 o 8 6 1 359.36 357.93 22.36 o 10 6 1 1736.21 1655.45 69.25 o 12 6 1 501.62 525.33 46.16 o 14 6 1 696.93 741.65 53.80 o 16 6 1 85.89 104.13 35.18 o 18 6 1 462.06 479.59 52.43 o 20 6 1 13.20 36.47 27.66 o 22 6 1 265.27 284.63 64.13 o 24 6 1 0.99 -15.11 30.81 o -25 7 1 12.07 55.34 55.29 o -23 7 1 279.39 369.76 93.39 o -21 7 1 4.76 0.81 29.18 o -19 7 1 2081.56 1896.96 85.48 o -17 7 1 1.75 -0.60 23.81 o -15 7 1 362.25 374.67 43.62 o -13 7 1 65.73 66.29 19.19 o -11 7 1 372.37 359.66 27.40 o -9 7 1 288.49 276.57 35.99 o -7 7 1 3835.24 3498.59 140.22 o -5 7 1 2490.47 2575.73 59.37 o -3 7 1 314.66 354.76 20.11 o -1 7 1 5682.64 5445.85 78.91 o 1 7 1 6225.71 6327.42 103.29 o 3 7 1 3552.23 3221.06 67.55 o 5 7 1 4.31 -7.82 18.54 o 7 7 1 1306.17 1543.85 44.73 o 9 7 1 73.05 52.10 30.89 o 11 7 1 772.53 773.36 53.35 o 13 7 1 406.51 532.18 162.72 o 15 7 1 177.50 171.35 35.05 o 17 7 1 164.31 133.92 36.06 o 19 7 1 334.21 329.20 51.78 o 21 7 1 375.44 486.37 58.69 o 23 7 1 10.05 10.38 33.34 o -24 8 1 8.39 -2.44 32.99 o -22 8 1 308.35 344.55 52.91 o -20 8 1 81.62 104.55 35.79 o -18 8 1 93.57 162.40 38.52 o -16 8 1 202.46 167.77 69.15 o -14 8 1 1.87 -28.32 18.88 o -12 8 1 125.50 108.13 21.24 o -10 8 1 592.74 631.77 40.17 o -8 8 1 2249.30 2144.30 60.92 o -6 8 1 297.45 358.07 27.17 o -4 8 1 2850.84 2696.49 54.55 o -2 8 1 268.94 332.77 20.81 o 0 8 1 3500.57 3167.72 62.89 o 2 8 1 5170.02 4984.60 77.59 o 4 8 1 3176.98 3148.40 59.16 o 6 8 1 1166.88 1201.52 46.12 o 8 8 1 792.00 832.56 51.18 o 10 8 1 916.55 900.12 57.44 o 12 8 1 137.35 137.21 33.39 o 14 8 1 1158.13 981.77 66.49 o 16 8 1 862.15 968.34 68.52 o 18 8 1 8.73 62.12 31.67 o 20 8 1 2.38 -35.00 38.67 o 22 8 1 46.19 65.37 37.42 o -23 9 1 48.18 14.56 33.52 o -21 9 1 87.41 172.58 43.43 o -19 9 1 212.66 152.27 64.94 o -17 9 1 173.11 105.50 35.00 o -15 9 1 1446.65 1371.53 115.39 o -13 9 1 138.88 113.62 32.76 o -11 9 1 173.83 200.01 37.21 o -9 9 1 706.08 696.62 37.96 o -7 9 1 2984.92 2917.32 85.89 o -5 9 1 1176.38 1181.89 37.85 o -3 9 1 127.04 155.83 18.23 o -1 9 1 324.97 339.35 22.61 o 1 9 1 127.18 128.49 22.00 o 3 9 1 466.12 470.18 25.36 o 5 9 1 190.24 238.64 39.78 o 7 9 1 1.51 9.86 20.21 o 9 9 1 1483.31 1413.45 103.15 o 11 9 1 2883.62 2808.47 99.84 o 13 9 1 224.83 225.45 91.93 o 15 9 1 13.47 57.55 32.19 o 17 9 1 2.63 -4.24 27.87 o 19 9 1 18.74 36.69 32.39 o 21 9 1 92.04 87.04 80.66 o -22 10 1 0.52 -15.66 31.93 o -20 10 1 96.09 71.90 57.23 o -18 10 1 134.33 86.09 36.19 o -16 10 1 60.54 41.22 32.06 o -14 10 1 2.69 -2.76 28.37 o -12 10 1 30.80 8.46 24.82 o -10 10 1 182.29 240.77 38.54 o -8 10 1 26.41 14.61 34.50 o -6 10 1 4522.72 4608.35 83.65 o -4 10 1 51.78 52.13 19.54 o -2 10 1 1271.42 1339.71 42.53 o 0 10 1 635.68 640.98 30.51 o 2 10 1 653.80 619.82 39.67 o 4 10 1 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