#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209154.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_2209154_Fobs loop_ _publ_author_name 'Mazoir, Noureddine' 'Berraho, Moha' 'Fraisse, Bernard' 'Benharref, Ahmed' 'Bouhmaida, Nouzha' _publ_section_title ; (3S,4S,5S,10S,13R,14R,17R)-4\a,14\a-Dimethyl-3\b-tosyl-5\a-ergost-8-ene-7,11,24-trione at 100 K ; _journal_coeditor_code DN3006 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2153 _journal_page_last o2155 _journal_volume 62 _journal_year 2006 _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 130.093 _cell_angle_gamma 90.000 _cell_length_a 22.8485 _cell_length_b 10.7287 _cell_length_c 17.3888 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.7197 _[local]_cod_data_source_file dn3006IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' t1sro2bt in C 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.76 _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' '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 4 -14 0 1.50 -59.01 87.59 o 6 -14 0 696.77 770.98 77.74 o 1 -13 0 149.51 259.04 84.48 o 3 -13 0 173.52 173.89 62.65 o 5 -13 0 160.22 164.21 35.96 o 7 -13 0 211.26 307.80 78.32 o 9 -13 0 298.68 268.53 63.90 o 0 -12 0 388.38 455.78 41.39 o 2 -12 0 203.57 258.15 30.27 o 4 -12 0 95.56 87.22 22.95 o 6 -12 0 228.80 256.20 37.36 o 8 -12 0 200.11 182.92 32.35 o 10 -12 0 145.09 167.22 36.18 o 12 -12 0 72.80 71.62 89.72 o 1 -11 0 254.33 301.12 22.34 o 3 -11 0 1055.32 1075.95 37.10 o 5 -11 0 94.73 109.13 21.05 o 7 -11 0 131.51 158.34 22.36 o 9 -11 0 65.07 53.50 27.75 o 11 -11 0 35.24 8.63 28.51 o 13 -11 0 90.26 64.26 48.41 o 0 -10 0 2080.28 2069.09 47.71 o 2 -10 0 961.63 843.82 22.08 o 4 -10 0 117.20 166.11 23.39 o 6 -10 0 49.67 53.28 18.24 o 8 -10 0 1000.72 885.05 31.35 o 10 -10 0 198.92 232.87 23.07 o 12 -10 0 180.20 187.29 45.78 o 14 -10 0 791.76 666.96 47.12 o 1 -9 0 542.90 596.19 16.02 o 3 -9 0 866.50 914.19 32.70 o 5 -9 0 3379.80 2809.87 49.20 o 7 -9 0 831.10 822.14 28.19 o 9 -9 0 193.44 227.61 20.92 o 11 -9 0 1119.02 995.50 38.27 o 13 -9 0 209.77 289.62 35.14 o 15 -9 0 495.02 544.47 45.69 o 17 -9 0 59.84 74.13 46.02 o 0 -8 0 1964.81 1989.05 252.34 o 2 -8 0 2601.94 2516.26 32.50 o 4 -8 0 290.40 322.07 12.36 o 6 -8 0 516.78 566.37 22.07 o 8 -8 0 2910.11 2475.96 49.48 o 10 -8 0 422.72 421.58 23.51 o 12 -8 0 967.28 791.36 28.99 o 14 -8 0 783.68 687.42 63.83 o 16 -8 0 410.51 480.49 128.01 o 18 -8 0 31.89 65.13 44.67 o 1 -7 0 12.70 5.29 6.01 o 3 -7 0 4396.25 4500.23 44.45 o 5 -7 0 1105.43 1071.16 17.42 o 7 -7 0 604.52 810.98 22.71 o 9 -7 0 2303.67 2195.13 44.64 o 11 -7 0 751.32 638.12 24.85 o 13 -7 0 5.93 -2.03 16.57 o 15 -7 0 193.15 246.14 23.05 o 17 -7 0 172.01 178.45 25.08 o 19 -7 0 43.78 56.05 58.37 o 0 -6 0 9227.97 9482.19 185.14 o 2 -6 0 2129.90 2142.95 23.71 o 4 -6 0 1513.79 1764.77 21.13 o 6 -6 0 437.09 413.16 11.77 o 8 -6 0 371.04 440.28 17.44 o 10 -6 0 9.33 -14.32 14.32 o 12 -6 0 824.37 760.72 22.64 o 14 -6 0 556.61 487.19 21.71 o 16 -6 0 83.52 59.39 20.47 o 18 -6 0 24.78 37.58 22.15 o 20 -6 0 158.35 183.66 35.23 o 1 -5 0 7836.53 9193.79 75.91 o 3 -5 0 1626.99 2207.54 23.56 o 5 -5 0 2322.34 2426.99 27.84 o 7 -5 0 508.33 527.92 19.55 o 9 -5 0 169.98 246.31 12.93 o 11 -5 0 1380.23 1303.91 24.82 o 13 -5 0 13.00 49.08 11.72 o 15 -5 0 500.36 470.16 21.34 o 17 -5 0 291.23 340.01 24.80 o 19 -5 0 197.52 216.01 26.17 o 21 -5 0 79.86 71.58 29.55 o 0 -4 0 4015.40 4066.73 82.39 o 2 -4 0 481.45 521.71 10.41 o 4 -4 0 9759.63 10920.48 96.90 o 6 -4 0 1088.46 856.74 12.28 o 8 -4 0 193.02 179.82 8.36 o 10 -4 0 728.63 827.70 14.61 o 12 -4 0 1925.24 2021.29 31.72 o 14 -4 0 2133.97 2068.36 40.57 o 16 -4 0 21.54 19.99 17.07 o 18 -4 0 207.20 190.90 26.21 o 20 -4 0 322.58 323.20 28.17 o 22 -4 0 168.47 184.92 66.25 o 1 -3 0 2844.78 2665.02 27.76 o 3 -3 0 3885.50 3840.98 35.83 o 5 -3 0 1090.62 976.53 12.24 o 7 -3 0 2405.64 2823.87 37.97 o 9 -3 0 1922.65 1905.92 23.17 o 11 -3 0 1100.93 1036.71 17.51 o 13 -3 0 474.21 432.75 16.66 o 15 -3 0 309.12 345.57 16.71 o 17 -3 0 647.07 638.11 24.46 o 19 -3 0 112.41 103.48 19.38 o 21 -3 0 99.64 88.18 22.49 o 23 -3 0 174.79 278.84 42.99 o 0 -2 0 17792.40 20149.41 378.22 o 2 -2 0 11596.67 11848.16 103.85 o 4 -2 0 5697.74 6456.30 57.46 o 6 -2 0 1572.47 1229.44 24.05 o 8 -2 0 737.24 652.37 10.28 o 10 -2 0 1140.29 1247.75 14.71 o 12 -2 0 1447.98 1384.54 18.98 o 14 -2 0 134.47 146.44 13.38 o 16 -2 0 988.96 941.87 24.09 o 18 -2 0 94.12 91.44 17.15 o 20 -2 0 91.08 125.42 28.61 o 22 -2 0 231.85 281.64 26.19 o 1 -1 0 4236.76 4321.41 40.25 o 3 -1 0 37017.06 38401.33 367.57 o 5 -1 0 11166.50 9985.85 82.46 o 7 -1 0 353.99 427.69 9.23 o 9 -1 0 3239.57 3357.80 40.68 o 11 -1 0 268.71 233.45 9.70 o 13 -1 0 1335.15 1286.72 17.20 o 15 -1 0 626.66 595.36 19.61 o 17 -1 0 844.85 816.78 24.19 o 19 -1 0 205.58 234.46 21.15 o 21 -1 0 56.92 67.82 20.98 o 23 -1 0 13.47 100.17 36.63 o 2 0 0 275.07 218.42 3.95 o 4 0 0 1093.98 1410.02 14.42 o 6 0 0 317.80 416.27 7.94 o 8 0 0 1885.14 2587.15 26.29 o 10 0 0 6742.73 6397.46 63.94 o 12 0 0 3096.97 3137.56 32.28 o 14 0 0 1553.19 1453.58 19.53 o 16 0 0 19.45 18.98 11.48 o 18 0 0 170.38 191.18 18.34 o 20 0 0 420.18 410.28 24.83 o 22 0 0 82.00 86.93 26.19 o 1 1 0 4272.97 4424.63 36.74 o 3 1 0 37137.85 38899.04 347.91 o 5 1 0 11187.02 10014.06 105.07 o 7 1 0 349.80 419.47 10.48 o 9 1 0 3285.52 3285.76 35.43 o 11 1 0 264.33 221.83 9.25 o 13 1 0 1333.10 1305.81 18.59 o 15 1 0 628.48 582.62 13.39 o 17 1 0 835.79 826.82 21.36 o 19 1 0 212.05 240.27 25.18 o 21 1 0 56.64 -1.84 23.81 o 23 1 0 12.85 -14.22 35.15 o 2 2 0 11619.93 11966.84 102.95 o 4 2 0 5697.28 6426.60 60.61 o 6 2 0 1524.98 1173.38 18.21 o 8 2 0 734.81 667.10 12.39 o 10 2 0 1119.04 1227.01 17.88 o 12 2 0 1467.26 1443.27 22.69 o 14 2 0 144.97 141.63 9.73 o 16 2 0 991.09 950.61 17.00 o 18 2 0 94.88 106.26 14.09 o 20 2 0 86.66 82.56 21.52 o 22 2 0 239.78 254.58 32.23 o 1 3 0 2806.48 2662.67 95.40 o 3 3 0 3912.59 3911.66 41.55 o 5 3 0 1084.30 962.84 13.87 o 7 3 0 2398.29 2821.92 30.37 o 9 3 0 1940.97 1916.44 23.85 o 11 3 0 1072.34 1014.79 17.14 o 13 3 0 484.45 459.56 13.95 o 15 3 0 306.12 334.73 13.18 o 17 3 0 649.59 669.32 18.96 o 19 3 0 119.23 123.68 16.97 o 21 3 0 96.56 92.84 28.09 o 23 3 0 171.58 171.90 48.66 o 2 4 0 475.54 529.59 16.78 o 4 4 0 9755.44 10950.71 105.07 o 6 4 0 1092.98 873.34 14.56 o 8 4 0 191.22 191.54 8.15 o 10 4 0 715.86 838.02 16.36 o 12 4 0 1943.66 2007.79 26.92 o 14 4 0 2122.79 2040.63 28.96 o 16 4 0 20.58 6.85 11.29 o 18 4 0 208.48 255.00 17.98 o 20 4 0 318.18 364.12 29.99 o 22 4 0 175.62 188.55 31.39 o 1 5 0 7833.38 9035.36 319.83 o 3 5 0 1618.02 2274.92 35.32 o 5 5 0 2355.84 2524.29 29.27 o 7 5 0 507.78 540.98 9.37 o 9 5 0 178.73 236.35 9.82 o 11 5 0 1389.57 1328.86 21.90 o 13 5 0 11.82 31.29 9.65 o 15 5 0 495.77 479.35 16.56 o 17 5 0 288.48 341.71 20.84 o 19 5 0 200.69 238.50 15.76 o 21 5 0 81.82 68.64 29.19 o 2 6 0 2083.57 2127.58 64.33 o 4 6 0 1509.66 1717.01 21.18 o 6 6 0 455.56 441.16 9.87 o 8 6 0 389.43 415.91 12.11 o 10 6 0 7.97 -0.91 8.14 o 12 6 0 812.16 781.74 18.63 o 14 6 0 548.58 497.26 16.85 o 16 6 0 85.55 79.45 13.45 o 18 6 0 24.41 26.43 13.95 o 20 6 0 162.39 164.75 20.15 o 1 7 0 15.08 17.75 18.19 o 3 7 0 4341.46 4411.32 46.89 o 5 7 0 1089.63 1079.83 21.14 o 7 7 0 605.26 837.86 16.25 o 9 7 0 2268.89 2198.32 28.35 o 11 7 0 734.92 634.44 18.84 o 13 7 0 4.71 -8.79 11.51 o 15 7 0 195.03 259.86 15.43 o 17 7 0 170.82 138.84 15.56 o 19 7 0 47.18 39.16 17.47 o 0 8 0 1938.44 2178.57 80.31 o 2 8 0 2619.22 2554.13 36.85 o 4 8 0 288.41 312.26 10.39 o 6 8 0 500.67 540.19 14.95 o 8 8 0 2907.09 2513.85 33.74 o 10 8 0 414.46 398.81 15.49 o 12 8 0 962.67 770.02 20.00 o 14 8 0 766.51 680.56 25.86 o 16 8 0 410.12 416.27 20.14 o 18 8 0 32.48 23.09 19.68 o 20 8 0 0.87 -21.03 57.68 o 1 9 0 534.11 550.15 28.67 o 3 9 0 876.47 932.11 21.63 o 5 9 0 3352.83 2778.34 34.58 o 7 9 0 827.20 809.19 17.60 o 9 9 0 189.46 213.97 13.49 o 11 9 0 1124.10 991.73 23.61 o 13 9 0 204.79 189.93 17.01 o 15 9 0 497.52 513.53 22.71 o 17 9 0 61.10 87.80 18.50 o 0 10 0 2103.84 2113.50 35.14 o 2 10 0 975.15 842.17 14.96 o 4 10 0 116.52 126.63 11.32 o 6 10 0 46.48 36.50 11.31 o 8 10 0 999.74 900.36 21.36 o 10 10 0 193.57 233.37 19.25 o 12 10 0 179.21 138.13 16.89 o 14 10 0 796.66 669.89 24.94 o 16 10 0 46.44 71.99 27.34 o 1 11 0 253.83 295.10 10.83 o 3 11 0 1040.15 1062.05 21.74 o 5 11 0 102.22 128.50 13.44 o 7 11 0 128.65 154.26 14.79 o 9 11 0 68.04 47.67 17.23 o 11 11 0 40.13 37.30 17.89 o 13 11 0 89.02 93.81 20.54 o 15 11 0 21.17 45.35 52.36 o 0 12 0 410.40 430.10 24.72 o 2 12 0 207.89 285.67 16.63 o 4 12 0 93.54 100.09 15.28 o 6 12 0 231.62 262.99 19.88 o 8 12 0 198.67 207.60 19.88 o 10 12 0 145.19 155.43 23.15 o 12 12 0 72.07 70.40 38.31 o 1 13 0 155.18 175.59 17.23 o 3 13 0 172.15 237.58 20.12 o 5 13 0 170.22 159.28 21.81 o 7 13 0 213.87 308.43 41.39 o 9 13 0 293.50 370.91 29.75 o 11 13 0 275.07 327.38 64.34 o 2 14 0 254.47 335.04 35.45 o 4 14 0 1.68 28.47 21.56 o 6 14 0 694.54 718.18 39.05 o -6 -14 1 25.69 40.82 36.86 o -4 -14 1 483.90 617.81 82.00 o 6 -14 1 613.49 527.49 111.02 o -9 -13 1 305.16 322.15 38.86 o -7 -13 1 80.67 64.90 33.13 o -5 -13 1 46.53 39.02 32.21 o -3 -13 1 78.77 81.97 41.15 o 1 -13 1 3.96 -24.08 50.63 o 3 -13 1 184.42 182.28 78.98 o 5 -13 1 463.33 528.08 93.31 o 7 -13 1 105.33 53.70 43.79 o 9 -13 1 399.57 256.56 89.63 o -12 -12 1 184.53 228.70 38.10 o -10 -12 1 84.22 71.52 31.45 o -8 -12 1 19.81 -0.25 37.15 o -6 -12 1 154.36 277.25 40.93 o -4 -12 1 6.18 3.76 25.92 o -2 -12 1 435.36 495.59 39.08 o 0 -12 1 403.08 408.51 31.69 o 2 -12 1 66.04 94.35 29.98 o 4 -12 1 0.12 -22.99 28.30 o 6 -12 1 549.56 536.45 48.26 o 8 -12 1 537.62 592.83 54.17 o 10 -12 1 426.19 385.89 51.17 o -13 -11 1 122.62 155.96 46.63 o -11 -11 1 141.65 168.17 35.62 o -9 -11 1 25.77 44.77 26.99 o -7 -11 1 56.36 60.44 24.94 o -5 -11 1 376.33 454.34 25.83 o -3 -11 1 25.20 27.72 17.89 o -1 -11 1 36.47 8.08 18.76 o 1 -11 1 70.46 92.37 18.87 o 3 -11 1 1034.90 870.56 41.35 o 5 -11 1 430.41 489.75 28.24 o 7 -11 1 7.10 -15.61 20.21 o 9 -11 1 705.69 646.26 65.71 o 11 -11 1 138.07 162.78 45.92 o 13 -11 1 284.85 305.81 50.19 o -16 -10 1 102.29 96.64 35.02 o -14 -10 1 305.62 264.12 34.84 o -12 -10 1 13.12 -0.15 28.50 o -10 -10 1 252.04 322.01 30.97 o -8 -10 1 193.88 250.33 21.72 o -6 -10 1 401.92 448.77 23.88 o -4 -10 1 251.70 335.07 21.66 o -2 -10 1 1239.93 1240.34 23.35 o 0 -10 1 1707.68 1627.80 28.19 o 2 -10 1 648.19 582.08 19.42 o 4 -10 1 935.17 929.78 47.49 o 6 -10 1 521.58 577.88 28.26 o 8 -10 1 124.60 158.75 21.53 o 10 -10 1 15.42 -18.28 20.72 o 12 -10 1 429.54 432.42 49.81 o 14 -10 1 619.07 669.77 60.27 o -17 -9 1 29.65 35.11 32.57 o -15 -9 1 323.01 379.50 43.17 o -13 -9 1 376.80 393.18 32.90 o -11 -9 1 1992.78 2101.16 64.19 o -9 -9 1 16.71 56.56 16.67 o -7 -9 1 179.08 213.31 22.74 o -5 -9 1 925.62 1074.13 28.05 o -3 -9 1 1470.65 1401.71 23.77 o -1 -9 1 55.17 55.44 9.41 o 1 -9 1 684.40 745.45 16.97 o 3 -9 1 1238.92 1149.81 20.68 o 5 -9 1 129.75 171.25 16.81 o 7 -9 1 111.00 53.35 16.59 o 9 -9 1 116.69 115.53 19.85 o 11 -9 1 49.69 51.88 20.18 o 13 -9 1 362.86 356.60 32.61 o 15 -9 1 6.00 60.62 89.45 o -18 -8 1 78.65 50.00 32.80 o -16 -8 1 260.88 219.42 31.31 o -14 -8 1 62.01 94.88 20.51 o -12 -8 1 212.74 250.53 21.13 o -10 -8 1 1746.80 1678.74 51.51 o -8 -8 1 1323.85 1472.81 46.63 o -6 -8 1 744.87 760.57 19.42 o -4 -8 1 17.81 34.20 8.99 o -2 -8 1 1583.53 1537.60 20.67 o 0 -8 1 70.41 83.29 8.97 o 2 -8 1 1623.97 1612.82 27.01 o 4 -8 1 215.39 182.24 10.93 o 6 -8 1 219.70 259.37 17.57 o 8 -8 1 636.29 631.21 35.76 o 10 -8 1 644.98 532.76 25.48 o 12 -8 1 52.52 28.92 19.12 o 14 -8 1 628.38 622.41 63.12 o 16 -8 1 209.40 255.27 33.76 o -19 -7 1 127.73 137.32 32.28 o -17 -7 1 7.26 -21.46 21.46 o -15 -7 1 3.36 40.42 18.71 o -13 -7 1 38.51 49.64 16.93 o -11 -7 1 1341.94 1326.87 33.70 o -9 -7 1 1454.75 1458.04 33.96 o -7 -7 1 129.78 168.51 11.71 o -5 -7 1 698.59 773.45 17.79 o -3 -7 1 1783.98 1800.89 29.38 o -1 -7 1 329.54 373.93 10.47 o 1 -7 1 123.97 110.93 8.38 o 3 -7 1 451.54 476.96 15.80 o 5 -7 1 702.16 676.68 14.64 o 7 -7 1 252.97 256.83 17.31 o 9 -7 1 744.49 772.34 25.37 o 11 -7 1 158.50 185.20 19.73 o 13 -7 1 18.17 57.88 22.00 o 15 -7 1 2.78 23.70 24.38 o 17 -7 1 209.25 256.23 33.27 o 19 -7 1 330.70 299.16 63.27 o -20 -6 1 17.91 -18.66 29.32 o -18 -6 1 528.93 516.55 25.30 o -16 -6 1 477.77 471.35 22.40 o -14 -6 1 748.76 634.66 22.18 o -12 -6 1 1115.90 875.73 23.50 o -10 -6 1 3.12 4.76 11.94 o -8 -6 1 1761.22 1994.03 31.26 o -6 -6 1 306.12 310.84 16.65 o -4 -6 1 184.15 253.69 9.54 o -2 -6 1 1841.87 1923.69 22.05 o 0 -6 1 198.82 214.02 10.37 o 2 -6 1 941.68 1066.68 16.57 o 4 -6 1 396.89 419.42 21.45 o 6 -6 1 2476.03 2375.15 28.54 o 8 -6 1 574.30 648.44 27.75 o 10 -6 1 197.30 188.73 17.33 o 12 -6 1 369.44 347.65 19.04 o 14 -6 1 445.74 447.00 24.54 o 16 -6 1 385.40 406.59 46.54 o 18 -6 1 44.99 40.00 24.93 o 20 -6 1 334.25 317.70 67.18 o -21 -5 1 232.76 290.96 53.54 o -19 -5 1 22.25 38.62 20.55 o -17 -5 1 176.16 201.89 18.93 o -15 -5 1 335.26 371.11 19.63 o -13 -5 1 1437.70 1305.48 28.08 o -11 -5 1 590.92 527.95 15.80 o -9 -5 1 1120.71 922.60 17.60 o -7 -5 1 1006.66 1102.55 19.38 o -5 -5 1 5981.54 6287.34 73.53 o -3 -5 1 4800.14 5567.28 51.49 o -1 -5 1 2881.78 2926.22 151.92 o 1 -5 1 25776.17 27979.04 239.70 o 3 -5 1 1166.84 1403.52 17.91 o 5 -5 1 598.35 576.16 13.61 o 7 -5 1 6.30 6.90 6.69 o 9 -5 1 2605.87 2710.20 39.04 o 11 -5 1 3355.92 3245.57 45.89 o 13 -5 1 584.18 610.22 21.00 o 15 -5 1 110.80 116.67 19.79 o 17 -5 1 112.34 149.69 26.92 o 19 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