#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219195.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_2219195_Fobs loop_ _publ_author_name 'Li, Shu-Hua' 'Zi, Tie-Ying' 'Wang, Xiong-Qing' _publ_section_title ; (1\a,2\b,3\a,7\a,11\a,13\b)-1,3,11-Triacetoxy-2,13-bis(benzyloxy)-7-hydroxy-21-methyl-N,19-secohetisan-19-al ; _journal_coeditor_code XU2424 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1394 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.071 _cell_angle_gamma 90.000 _cell_length_a 19.8924 _cell_length_b 11.3071 _cell_length_c 16.8252 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8250 _[local]_cod_data_source_file xu2424Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CFZ1 IN C 2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 305.40 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -13 0 10.23 10.00 24.99 o 3 -13 0 43.47 0.05 37.67 o 5 -13 0 37.02 70.40 36.91 o 7 -13 0 6.71 5.08 36.94 o 0 -12 0 67.12 47.31 32.94 o 2 -12 0 24.23 28.02 24.15 o 4 -12 0 33.14 0.07 25.51 o 6 -12 0 22.07 33.09 33.28 o 8 -12 0 10.85 15.35 35.29 o 10 -12 0 4.85 23.92 35.79 o 1 -11 0 124.86 128.02 28.71 o 3 -11 0 446.57 452.23 28.50 o 5 -11 0 0.37 10.57 31.62 o 7 -11 0 23.12 0.05 32.75 o 9 -11 0 27.14 65.75 33.77 o 11 -11 0 37.50 46.57 34.25 o 13 -11 0 71.46 39.62 42.90 o 0 -10 0 1348.50 1368.77 38.65 o 2 -10 0 533.98 474.49 28.59 o 4 -10 0 63.54 18.95 33.27 o 6 -10 0 107.41 99.09 23.56 o 8 -10 0 144.61 134.64 34.75 o 10 -10 0 6.59 8.79 33.73 o 12 -10 0 45.25 47.81 34.16 o 14 -10 0 68.39 154.19 28.38 o 16 -10 0 1.39 0.05 40.33 o 1 -9 0 506.65 445.54 24.31 o 3 -9 0 181.82 165.58 19.62 o 5 -9 0 286.59 253.28 21.97 o 7 -9 0 16.79 43.44 27.08 o 9 -9 0 332.92 344.97 24.10 o 11 -9 0 483.86 407.66 42.01 o 13 -9 0 40.82 20.99 35.65 o 15 -9 0 46.55 44.37 36.75 o 17 -9 0 91.85 96.43 40.61 o 0 -8 0 1048.65 1018.01 29.43 o 2 -8 0 440.85 413.25 20.32 o 4 -8 0 146.79 158.13 16.46 o 6 -8 0 205.67 236.49 18.86 o 8 -8 0 230.77 255.52 19.83 o 10 -8 0 107.79 114.34 22.89 o 12 -8 0 368.88 349.36 29.38 o 14 -8 0 23.82 38.95 31.02 o 16 -8 0 27.50 0.05 37.43 o 18 -8 0 9.88 33.47 33.40 o 1 -7 0 57.59 55.55 13.18 o 3 -7 0 771.48 690.39 22.89 o 5 -7 0 34.87 26.86 22.09 o 7 -7 0 235.50 267.70 17.58 o 9 -7 0 187.62 173.21 18.43 o 11 -7 0 191.90 206.81 24.13 o 13 -7 0 1007.59 947.72 41.67 o 15 -7 0 459.44 422.65 27.45 o 17 -7 0 30.76 0.05 35.53 o 19 -7 0 28.52 0.05 38.53 o 0 -6 0 4319.32 3988.82 46.91 o 2 -6 0 8088.60 7999.27 69.62 o 4 -6 0 2123.11 2277.76 36.41 o 6 -6 0 143.41 150.60 13.42 o 8 -6 0 60.57 30.02 23.52 o 10 -6 0 315.27 274.41 20.57 o 12 -6 0 29.11 44.89 16.98 o 14 -6 0 475.08 492.32 32.22 o 16 -6 0 301.73 296.17 26.74 o 18 -6 0 79.64 55.69 36.95 o 20 -6 0 60.08 36.70 36.36 o 1 -5 0 1081.66 954.38 20.41 o 3 -5 0 2796.60 2989.87 37.21 o 5 -5 0 251.33 251.20 13.73 o 7 -5 0 209.46 190.84 14.87 o 9 -5 0 417.99 390.00 18.47 o 11 -5 0 1603.83 1617.52 36.07 o 13 -5 0 517.94 486.32 24.37 o 15 -5 0 111.52 81.42 24.96 o 17 -5 0 98.57 77.05 30.26 o 19 -5 0 148.30 133.29 41.13 o 21 -5 0 11.18 0.05 39.14 o 0 -4 0 20284.09 19533.64 91.65 o 2 -4 0 162.99 140.21 10.92 o 4 -4 0 1487.79 1603.50 25.07 o 6 -4 0 1087.24 1039.55 22.16 o 8 -4 0 7242.94 7295.71 62.92 o 10 -4 0 115.21 106.04 17.03 o 12 -4 0 160.92 169.43 17.39 o 14 -4 0 175.21 163.28 20.55 o 16 -4 0 1002.88 902.20 40.90 o 18 -4 0 168.14 143.24 26.34 o 20 -4 0 30.56 48.14 22.16 o 22 -4 0 33.93 37.12 34.47 o 1 -3 0 3059.63 2954.99 27.80 o 3 -3 0 3799.95 3544.43 29.70 o 5 -3 0 4058.05 3872.45 35.72 o 7 -3 0 874.26 803.22 19.73 o 9 -3 0 247.06 249.82 13.89 o 11 -3 0 783.25 644.06 22.58 o 13 -3 0 1776.83 1703.91 42.19 o 15 -3 0 184.21 195.67 18.67 o 17 -3 0 40.24 44.08 30.93 o 19 -3 0 26.69 71.13 19.83 o 21 -3 0 313.12 319.24 33.39 o 23 -3 0 95.57 170.01 30.99 o 0 -2 0 2902.50 2602.85 21.21 o 2 -2 0 19488.88 18783.39 60.73 o 4 -2 0 26702.93 26020.86 89.74 o 6 -2 0 18367.42 17254.65 80.72 o 8 -2 0 436.61 406.81 14.77 o 10 -2 0 1334.70 1381.89 30.54 o 12 -2 0 3227.11 2926.80 42.93 o 14 -2 0 949.06 908.65 29.53 o 16 -2 0 742.58 762.29 31.87 o 18 -2 0 36.84 28.76 30.87 o 20 -2 0 180.24 163.87 28.90 o 22 -2 0 63.07 9.86 37.14 o 1 -1 0 19899.74 19976.81 163.16 o 3 -1 0 1201.92 993.17 13.65 o 5 -1 0 93270.24 93821.57 697.04 o 7 -1 0 11544.85 10960.05 53.28 o 9 -1 0 8692.50 8352.55 63.76 o 11 -1 0 6776.33 6705.90 65.72 o 13 -1 0 456.17 436.85 22.68 o 15 -1 0 2768.29 2771.06 53.06 o 17 -1 0 589.64 582.31 33.34 o 19 -1 0 215.58 221.20 29.69 o 21 -1 0 12.92 5.96 28.45 o 23 -1 0 22.27 26.29 23.37 o 2 0 0 32752.23 31897.62 220.48 o 4 0 0 23.46 27.36 7.27 o 6 0 0 23072.73 21859.20 82.34 o 8 0 0 157.07 156.69 9.98 o 10 0 0 9706.32 9468.03 67.53 o 12 0 0 22.11 44.94 20.64 o 14 0 0 39.51 52.28 22.26 o 16 0 0 871.89 887.64 30.22 o 18 0 0 197.81 140.76 24.04 o 20 0 0 69.10 78.52 31.42 o 22 0 0 5.67 50.64 26.93 o 24 0 0 190.62 206.06 27.67 o -7 -13 1 15.40 9.60 55.84 o -5 -13 1 91.43 1.87 63.75 o -3 -13 1 114.59 160.91 30.62 o -1 -13 1 27.06 59.55 49.52 o 1 -13 1 52.53 90.11 31.83 o 3 -13 1 113.57 74.22 43.11 o 5 -13 1 31.61 7.55 38.17 o 7 -13 1 11.96 35.39 34.46 o -10 -12 1 36.38 0.03 60.62 o -8 -12 1 51.29 46.00 52.06 o -6 -12 1 104.23 76.43 62.06 o -4 -12 1 14.70 11.54 46.27 o -2 -12 1 108.93 149.68 35.30 o 0 -12 1 7.82 1.17 31.78 o 2 -12 1 32.91 4.75 34.18 o 4 -12 1 79.94 100.33 25.56 o 6 -12 1 64.43 65.93 28.07 o 8 -12 1 48.62 0.05 41.45 o 10 -12 1 1.61 35.74 32.33 o -13 -11 1 20.92 62.87 53.72 o -11 -11 1 74.65 48.50 51.90 o -9 -11 1 73.47 83.30 51.16 o -7 -11 1 33.61 10.88 48.33 o -5 -11 1 119.48 150.89 49.35 o -3 -11 1 763.58 686.10 52.36 o -1 -11 1 806.15 718.02 46.44 o 1 -11 1 98.21 67.36 33.04 o 3 -11 1 13.08 22.82 31.16 o 5 -11 1 55.19 17.19 35.05 o 7 -11 1 40.92 28.55 33.53 o 9 -11 1 76.07 48.86 35.60 o 11 -11 1 4.15 4.72 33.25 o 13 -11 1 99.65 191.84 29.36 o -16 -10 1 22.89 0.05 49.78 o -14 -10 1 11.81 0.03 54.92 o -12 -10 1 20.37 69.93 47.50 o -10 -10 1 15.81 0.03 50.16 o -8 -10 1 82.57 14.27 50.83 o -6 -10 1 109.91 63.70 47.86 o -4 -10 1 200.95 170.31 30.49 o -2 -10 1 114.89 126.59 25.58 o 0 -10 1 1329.72 1313.29 40.02 o 2 -10 1 696.84 584.04 31.11 o 4 -10 1 482.16 465.41 26.50 o 6 -10 1 546.27 505.72 28.42 o 8 -10 1 496.97 517.45 31.28 o 10 -10 1 49.71 0.03 36.81 o 12 -10 1 82.74 91.01 37.52 o 14 -10 1 243.01 273.22 36.76 o 16 -10 1 120.97 113.15 43.32 o -17 -9 1 7.27 0.03 57.55 o -15 -9 1 138.57 186.39 57.95 o -13 -9 1 428.76 431.38 59.87 o -11 -9 1 621.69 751.32 47.11 o -9 -9 1 122.27 102.20 27.34 o -7 -9 1 227.12 238.46 27.81 o -5 -9 1 544.61 514.22 39.61 o -3 -9 1 375.93 421.31 34.13 o -1 -9 1 42.49 46.62 42.28 o 1 -9 1 2044.15 1875.68 43.09 o 3 -9 1 1268.33 1243.98 38.41 o 5 -9 1 663.20 652.67 27.87 o 7 -9 1 109.37 130.60 18.76 o 9 -9 1 172.29 115.97 22.90 o 11 -9 1 199.53 145.11 38.83 o 13 -9 1 34.03 47.96 32.16 o 15 -9 1 135.06 149.80 22.94 o 17 -9 1 132.07 177.03 33.51 o -18 -8 1 45.01 90.83 29.09 o -16 -8 1 268.97 238.99 61.63 o -14 -8 1 248.02 146.16 59.04 o -12 -8 1 146.75 79.25 53.55 o -10 -8 1 641.20 624.26 40.68 o -8 -8 1 215.44 214.72 27.43 o -6 -8 1 171.27 191.80 25.51 o -4 -8 1 884.45 878.42 39.89 o -2 -8 1 1259.85 1328.75 45.00 o 0 -8 1 680.39 674.97 23.75 o 2 -8 1 164.22 167.79 14.44 o 4 -8 1 200.22 225.52 17.84 o 6 -8 1 202.48 195.53 17.07 o 8 -8 1 712.06 797.41 30.35 o 10 -8 1 886.06 779.46 40.12 o 12 -8 1 262.40 293.25 28.16 o 14 -8 1 276.77 298.07 29.23 o 16 -8 1 6.61 0.05 34.01 o 18 -8 1 91.81 57.62 41.82 o -19 -7 1 51.94 81.33 27.98 o -17 -7 1 70.05 0.03 55.43 o -15 -7 1 124.97 169.55 26.89 o -13 -7 1 9.12 5.15 41.18 o -11 -7 1 11.47 0.02 42.07 o -9 -7 1 893.45 903.17 40.45 o -7 -7 1 459.55 505.41 30.21 o -5 -7 1 745.39 720.97 33.62 o -3 -7 1 3773.30 3893.62 73.02 o -1 -7 1 1797.44 1715.14 46.19 o 1 -7 1 562.78 564.88 20.87 o 3 -7 1 847.85 819.72 23.91 o 5 -7 1 118.38 143.71 14.70 o 7 -7 1 1039.61 1010.58 28.72 o 9 -7 1 1472.36 1409.44 41.08 o 11 -7 1 219.74 168.07 23.98 o 13 -7 1 601.03 512.50 35.02 o 15 -7 1 82.68 139.92 19.90 o 17 -7 1 16.48 43.58 32.51 o 19 -7 1 34.32 84.29 34.98 o -20 -6 1 45.54 17.63 54.04 o -18 -6 1 22.80 25.22 47.69 o -16 -6 1 656.64 522.56 54.02 o -14 -6 1 133.83 103.93 45.89 o -12 -6 1 163.69 180.07 25.72 o -10 -6 1 1493.30 1376.21 50.60 o -8 -6 1 751.74 732.41 35.97 o -6 -6 1 4.85 0.02 29.28 o -4 -6 1 864.65 807.75 32.16 o -2 -6 1 1328.91 1366.61 38.84 o 0 -6 1 472.81 461.92 18.02 o 2 -6 1 1797.83 1821.11 32.00 o 4 -6 1 1633.74 1606.47 31.29 o 6 -6 1 10.35 18.27 19.48 o 8 -6 1 749.69 721.53 27.90 o 10 -6 1 71.04 38.90 27.34 o 12 -6 1 35.48 35.24 27.55 o 14 -6 1 423.94 389.20 32.42 o 16 -6 1 21.65 17.05 30.19 o 18 -6 1 245.46 246.35 31.54 o 20 -6 1 66.66 24.56 40.31 o -21 -5 1 0.14 0.03 55.70 o -19 -5 1 336.09 358.61 63.32 o -17 -5 1 69.12 0.03 50.16 o -15 -5 1 544.09 597.28 38.99 o -13 -5 1 273.74 239.43 46.29 o -11 -5 1 518.84 431.35 30.96 o -9 -5 1 361.73 314.91 25.13 o -7 -5 1 2091.80 2013.29 50.74 o -5 -5 1 2703.32 2642.97 50.02 o -3 -5 1 3738.58 4182.67 59.77 o -1 -5 1 352.09 346.30 20.14 o 1 -5 1 3726.25 3763.05 39.62 o 3 -5 1 17373.00 17505.52 99.79 o 5 -5 1 1843.22 1923.23 31.12 o 7 -5 1 2368.22 2140.01 36.31 o 9 -5 1 454.75 436.32 18.66 o 11 -5 1 227.60 177.71 20.78 o 13 -5 1 172.05 158.15 20.57 o 15 -5 1 1289.23 1238.39 45.10 o 17 -5 1 213.54 227.36 22.01 o 19 -5 1 54.50 0.05 38.71 o 21 -5 1 32.73 18.31 35.48 o -22 -4 1 11.94 0.03 58.26 o -20 -4 1 99.68 90.01 48.92 o -18 -4 1 85.67 118.21 30.26 o -16 -4 1 1999.67 2111.96 93.55 o -14 -4 1 736.88 677.82 41.38 o -12 -4 1 113.32 100.80 20.35 o -10 -4 1 176.25 138.13 19.26 o -8 -4 1 104.95 159.79 18.81 o -6 -4 1 721.86 746.35 29.08 o -4 -4 1 2241.42 2473.58 42.50 o -2 -4 1 8276.48 8125.54 53.65 o 0 -4 1 5736.89 5227.87 41.87 o 2 -4 1 4644.61 4341.22 41.19 o 4 -4 1 5103.31 4974.14 44.92 o 6 -4 1 856.63 736.17 19.46 o 8 -4 1 1321.35 1336.90 28.64 o 10 -4 1 18.02 5.15 19.67 o 12 -4 1 1408.85 1395.80 34.25 o 14 -4 1 47.26 47.74 25.77 o 16 -4 1 526.24 507.84 29.45 o 18 -4 1 192.84 222.34 21.94 o 20 -4 1 407.33 429.82 33.53 o 22 -4 1 129.70 161.93 25.75 o -23 -3 1 104.04 82.06 64.18 o -21 -3 1 51.64 46.24 51.90 o -19 -3 1 4.59 0.03 42.61 o -17 -3 1 94.41 117.71 23.46 o -15 -3 1 57.82 73.91 39.26 o -13 -3 1 400.23 380.57 44.83 o -11 -3 1 726.52 779.62 33.54 o -9 -3 1 6708.68 6698.50 84.69 o -7 -3 1 2964.71 2749.14 48.84 o -5 -3 1 3061.18 3183.27 49.35 o -3 -3 1 2248.46 2240.50 33.85 o -1 -3 1 2220.79 2143.39 31.57 o 1 -3 1 6162.09 5624.66 38.57 o 3 -3 1 2690.80 2529.74 28.48 o 5 -3 1 942.43 889.48 20.00 o 7 -3 1 1605.33 1456.32 25.15 o 9 -3 1 1095.61 1049.95 24.23 o 11 -3 1 335.65 369.52 17.79 o 13 -3 1 133.38 130.31 18.72 o 15 -3 1 548.67 539.45 29.94 o 17 -3 1 22.38 54.89 19.05 o 19 -3 1 4.73 0.05 32.37 o 21 -3 1 31.77 10.93 35.15 o 23 -3 1 51.08 80.28 38.17 o -22 -2 1 61.00 99.68 32.52 o -20 -2 1 72.53 30.24 47.33 o -18 -2 1 167.08 183.37 30.26 o -16 -2 1 645.38 600.03 36.23 o -14 -2 1 87.54 95.46 18.38 o -12 -2 1 1312.34 1224.15 41.61 o -10 -2 1 3458.25 3447.18 58.88 o -8 -2 1 4372.52 4337.60 59.64 o -6 -2 1 1492.88 1260.93 29.05 o -4 -2 1 12151.79 12694.36 88.55 o -2 -2 1 16179.03 15976.38 84.62 o 0 -2 1 55967.43 53882.09 387.54 o 2 -2 1 83.53 86.07 7.70 o 4 -2 1 691.53 584.35 13.77 o 6 -2 1 5509.45 4947.88 62.64 o 8 -2 1 1906.30 1826.74 27.84 o 10 -2 1 997.39 876.07 22.97 o 12 -2 1 2.58 0.02 21.49 o 14 -2 1 1651.54 1609.93 35.96 o 16 -2 1 6980.71 7176.28 84.79 o 18 -2 1 690.84 707.36 32.22 o 20 -2 1 77.90 22.54 34.18 o 22 -2 1 10.56 22.64 32.13 o -23 -1 1 20.47 70.94 30.11 o -21 -1 1 27.44 28.64 43.21 o -19 -1 1 420.74 399.05 40.63 o -17 -1 1 701.61 603.44 39.35 o -15 -1 1 123.39 143.97 23.85 o -13 -1 1 286.36 301.86 25.08 o -11 -1 1 7278.68 7211.38 93.71 o -9 -1 1 2662.42 2720.95 49.42 o -7 -1 1 4603.14 4735.87 61.10 o -5 -1 1 27832.38 27394.46 131.89 o -3 -1 1 4987.15 4718.58 44.51 o -1 -1 1 21078.16 19603.64 253.30 o 1 -1 1 55063.61 58626.96 320.59 o 3 -1 1 8333.43 7896.36 40.77 o 5 -1 1 2909.85 2699.74 28.66 o 7 -1 1 1591.84 1498.05 23.62 o 9 -1 1 6760.82 7119.93 56.14 o 11 -1 1 1349.02 1333.55 28.02 o 13 -1 1 168.57 183.85 16.56 o 15 -1 1 1173.15 1030.37 32.02 o 17 -1 1 402.67 420.56 28.93 o 19 -1 1 119.96 102.74 24.39 o 21 -1 1 222.18 156.23 29.17 o 23 -1 1 7.92 0.07 35.77 o -24 0 1 347.99 520.74 53.82 o -22 0 1 26.62 62.49 40.57 o -20 0 1 0.59 0.03 44.96 o -18 0 1 24.91 45.13 36.82 o -16 0 1 234.12 284.75 27.36 o -14 0 1 7.01 42.61 25.15 o -12 0 1 665.06 549.55 28.21 o -10 0 1 4435.15 4719.88 69.70 o -8 0 1 0.39 26.08 20.90 o -6 0 1 48580.43 48711.57 658.85 o -4 0 1 33611.18 32230.26 430.30 o -2 0 1 35177.38 32663.41 344.49 o 0 0 1 19311.14 19933.35 129.20 o 2 0 1 425.03 455.75 7.57 o 4 0 1 17492.75 17912.66 61.95 o 6 0 1 38.39 40.38 9.24 o 8 0 1 324.03 364.44 13.39 o 10 0 1 45.34 14.15 19.66 o 12 0 1 4249.52 4346.87 51.39 o 14 0 1 5.77 0.03 21.54 o 16 0 1 324.50 259.83 20.94 o 18 0 1 1033.90 970.00 35.95 o 20 0 1 35.57 26.36 30.93 o 22 0 1 14.66 17.01 31.99 o 24 0 1 28.12 51.54 36.41 o -7 -13 2 49.53 76.34 53.92 o -5 -13 2 4.84 11.40 55.24 o -3 -13 2 20.03 61.37 45.67 o -1 -13 2 33.95 3.68 53.41 o 1 -13 2 30.40 0.05 36.50 o 3 -13 2 7.94 0.05 37.83 o 5 -13 2 13.07 0.07 35.96 o 7 -13 2 15.87 0.03 65.60 o -10 -12 2 89.05 123.88 39.83 o -8 -12 2 93.38 144.24 53.79 o -6 -12 2 62.54 0.03 60.26 o -4 -12 2 328.56 379.24 42.18 o -2 -12 2 186.77 206.56 55.19 o 0 -12 2 27.25 0.05 35.01 o 2 -12 2 121.52 81.84 37.91 o 4 -12 2 67.38 93.55 28.84 o 6 -12 2 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