#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:45:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180802 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013376.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_2013376_Fobs loop_ _publ_author_name 'Sauer, Anne M.' 'Fronczek, Frank R.' 'Zhu, Betty C. R.' 'Crowe, William E.' 'Henderson, Gregg' 'Laine, Roger A.' _publ_section_title ; The sesquiterpenoid nootkatone and the absolute configuration of a dibromo derivative ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o254 _journal_page_last o256 _journal_volume 59 _journal_year 2003 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.145 _cell_angle_gamma 90.000 _cell_length_a 13.5000 _cell_length_b 6.1403 _cell_length_c 18.9090 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7000 _cod_data_source_file sq1013IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ASauer1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.70 _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+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 0 -8 0 1726.75 2442.17 169.76 o 1 -8 0 17.43 23.34 71.25 o 2 -8 0 1326.47 1635.85 116.21 o 3 -8 0 169.91 219.76 66.46 o 4 -8 0 215.34 294.94 81.81 o 5 -8 0 87.65 154.78 71.49 o 6 -8 0 151.58 101.83 75.05 o 7 -8 0 66.89 69.04 71.62 o 1 -7 0 126.64 172.71 28.62 o 2 -7 0 59.79 14.86 38.08 o 3 -7 0 60.89 69.04 44.22 o 4 -7 0 6.17 57.86 52.82 o 5 -7 0 889.33 1117.96 60.93 o 6 -7 0 226.56 269.02 60.93 o 7 -7 0 648.92 544.92 47.42 o 8 -7 0 549.93 533.49 55.03 o 9 -7 0 217.53 124.19 49.26 o 10 -7 0 186.45 284.25 55.52 o 11 -7 0 84.17 82.43 51.59 o 0 -6 0 619.77 554.74 46.19 o 1 -6 0 99.54 147.04 21.25 o 2 -6 0 320.88 347.64 24.81 o 3 -6 0 5326.92 5725.92 116.70 o 4 -6 0 20.94 71.37 15.97 o 5 -6 0 2846.39 2793.49 74.07 o 6 -6 0 115.94 148.76 40.17 o 7 -6 0 1742.61 1947.13 77.39 o 8 -6 0 176.55 257.72 49.50 o 9 -6 0 427.74 455.61 47.91 o 10 -6 0 165.07 210.55 39.68 o 11 -6 0 234.42 187.82 49.01 o 12 -6 0 36.03 8.72 49.38 o 13 -6 0 61.94 -29.48 129.10 o 14 -6 0 74.27 127.38 118.66 o 1 -5 0 389.83 430.55 20.39 o 2 -5 0 153.88 126.52 22.11 o 3 -5 0 688.21 743.55 24.81 o 4 -5 0 751.33 819.95 26.04 o 5 -5 0 1793.79 1855.37 45.33 o 6 -5 0 87.54 86.97 40.54 o 7 -5 0 525.08 559.66 53.07 o 8 -5 0 1597.63 1486.36 81.07 o 9 -5 0 195.19 247.64 58.47 o 10 -5 0 2955.56 3132.90 125.54 o 11 -5 0 480.93 598.47 71.98 o 12 -5 0 2341.20 2853.07 217.18 o 13 -5 0 1115.17 1326.05 155.76 o 14 -5 0 373.56 366.18 124.80 o 15 -5 0 160.87 105.40 74.81 o 0 -4 0 15023.25 15289.59 381.42 o 1 -4 0 67.34 67.81 14.99 o 2 -4 0 14060.64 14435.12 252.68 o 3 -4 0 327.49 379.70 17.81 o 4 -4 0 670.90 651.05 21.50 o 5 -4 0 431.64 420.36 12.90 o 6 -4 0 2160.67 2346.11 78.13 o 7 -4 0 362.00 423.31 46.19 o 8 -4 0 2815.94 2763.89 106.87 o 9 -4 0 17.84 24.45 47.78 o 10 -4 0 2065.38 2133.85 103.68 o 11 -4 0 51.91 26.90 45.45 o 12 -4 0 366.04 300.96 49.87 o 13 -4 0 331.83 371.59 99.99 o 14 -4 0 214.25 237.82 90.78 o 15 -4 0 481.42 383.87 122.23 o 17 -4 0 90.31 118.05 82.30 o 1 -3 0 217.66 231.43 14.99 o 2 -3 0 913.12 992.79 26.53 o 3 -3 0 1337.33 1494.47 32.55 o 4 -3 0 151.49 145.32 8.48 o 5 -3 0 9281.18 9685.78 275.90 o 6 -3 0 835.49 819.95 38.08 o 7 -3 0 2756.00 2572.01 81.81 o 8 -3 0 2078.16 2056.83 63.63 o 9 -3 0 1246.25 1194.25 50.86 o 10 -3 0 3564.30 3909.61 109.57 o 11 -3 0 85.02 100.48 37.96 o 12 -3 0 2081.66 2009.41 100.61 o 13 -3 0 1954.94 1798.49 136.72 o 14 -3 0 117.98 -8.72 114.73 o 15 -3 0 2616.13 2690.68 199.98 o 16 -3 0 310.72 396.28 76.77 o 17 -3 0 950.76 1403.81 147.04 o 18 -3 0 715.91 584.84 105.15 o 0 -2 0 117.05 99.75 17.44 o 1 -2 0 4298.90 4341.64 83.16 o 2 -2 0 643.71 698.34 16.71 o 3 -2 0 10397.20 10502.54 208.34 o 4 -2 0 1369.59 1513.51 29.97 o 5 -2 0 39744.51 39756.65 866.51 o 6 -2 0 2082.87 2130.65 48.52 o 7 -2 0 8377.40 8374.34 166.82 o 8 -2 0 162.29 170.87 14.62 o 9 -2 0 1494.74 1557.48 44.22 o 10 -2 0 247.89 341.13 23.34 o 11 -2 0 1056.71 1160.59 42.99 o 12 -2 0 510.95 507.82 37.96 o 13 -2 0 134.61 190.65 21.25 o 14 -2 0 116.24 74.93 24.32 o 15 -2 0 0.38 23.34 107.12 o 16 -2 0 77.10 243.22 73.21 o 17 -2 0 241.88 429.08 110.31 o 18 -2 0 165.17 315.70 78.49 o 1 -1 0 70.39 98.39 7.62 o 2 -1 0 3217.83 3332.15 72.84 o 3 -1 0 211.76 271.35 19.65 o 4 -1 0 285.86 293.71 13.27 o 5 -1 0 2368.14 2268.72 46.80 o 6 -1 0 469.10 595.03 18.79 o 7 -1 0 4293.09 4350.85 83.29 o 8 -1 0 4212.67 4467.18 98.39 o 9 -1 0 260.01 246.54 18.67 o 10 -1 0 9306.42 9568.83 185.12 o 11 -1 0 1578.36 1675.78 45.94 o 12 -1 0 3473.93 3591.95 79.85 o 13 -1 0 2182.33 2205.71 65.84 o 14 -1 0 1131.28 1143.88 56.87 o 15 -1 0 3461.49 3887.63 214.11 o 16 -1 0 244.22 522.19 94.46 o 17 -1 0 1120.86 1388.09 120.14 o 18 -1 0 700.71 526.98 102.94 o 19 -1 0 208.62 211.53 81.57 o 2 0 0 482.92 520.59 19.16 o 3 0 0 43.01 45.33 10.81 o 4 0 0 8155.73 8240.20 165.46 o 5 0 0 215.61 186.84 14.37 o 6 0 0 1350.60 1270.53 29.97 o 7 0 0 331.18 355.50 15.85 o 8 0 0 3444.48 3475.25 66.09 o 9 0 0 215.03 227.13 17.93 o 10 0 0 3856.45 4024.35 80.09 o 11 0 0 19.76 46.68 18.18 o 12 0 0 725.78 760.87 27.02 o 13 0 0 151.73 122.72 23.34 o 14 0 0 17.95 -2.46 24.81 o 15 0 0 512.11 661.86 59.45 o 16 0 0 132.07 161.90 42.75 o 17 0 0 211.55 379.70 79.23 o 18 0 0 180.54 -67.19 67.19 o 19 0 0 0.98 -74.93 80.09 o 1 1 0 81.48 79.85 8.72 o 2 1 0 3181.74 3397.25 73.58 o 3 1 0 182.96 228.24 12.65 o 4 1 0 291.84 324.54 16.46 o 5 1 0 2163.57 2066.41 54.17 o 6 1 0 628.16 760.87 23.22 o 7 1 0 4370.97 4420.50 93.24 o 8 1 0 4176.03 4231.45 86.60 o 9 1 0 269.13 276.02 18.67 o 10 1 0 9494.92 9838.10 194.70 o 11 1 0 1658.33 1704.64 40.54 o 12 1 0 3633.85 3761.96 90.29 o 13 1 0 2205.09 2225.48 62.77 o 14 1 0 1073.13 1099.29 44.10 o 15 1 0 3338.68 3822.40 129.96 o 16 1 0 210.46 192.61 50.61 o 17 1 0 1152.89 1228.40 83.53 o 18 1 0 622.14 689.13 90.16 o 19 1 0 208.37 200.47 60.56 o 0 2 0 83.73 103.31 15.72 o 1 2 0 3953.65 3975.58 101.71 o 2 2 0 621.81 667.26 23.59 o 3 2 0 10425.49 10480.92 243.96 o 4 2 0 1409.22 1568.54 30.59 o 5 2 0 39665.06 39980.59 798.95 o 6 2 0 2075.39 2150.06 42.26 o 7 2 0 8103.84 8056.68 163.62 o 8 2 0 187.68 179.22 11.30 o 9 2 0 1582.08 1535.37 43.98 o 10 2 0 216.71 325.77 30.34 o 11 2 0 1224.63 1117.96 56.26 o 12 2 0 643.63 603.63 32.68 o 13 2 0 66.99 103.31 28.50 o 14 2 0 99.51 114.24 32.18 o 15 2 0 0.29 7.25 40.29 o 16 2 0 51.94 24.45 91.76 o 17 2 0 219.05 304.64 61.17 o 1 3 0 203.07 201.46 15.97 o 2 3 0 942.88 981.73 35.13 o 3 3 0 1237.35 1346.57 38.57 o 4 3 0 128.54 120.38 13.88 o 5 3 0 9345.49 9692.66 372.70 o 6 3 0 1007.09 973.01 41.52 o 7 3 0 2723.89 2629.26 79.11 o 8 3 0 1897.59 1947.13 64.98 o 9 3 0 1128.56 1290.55 55.40 o 10 3 0 3575.04 3975.58 150.23 o 11 3 0 72.40 -8.72 35.75 o 12 3 0 2185.67 1904.01 88.69 o 13 3 0 2151.56 1934.72 114.12 o 14 3 0 125.65 356.85 91.39 o 15 3 0 2501.85 2782.32 162.64 o 16 3 0 293.16 310.78 130.95 o 17 3 0 1003.36 551.43 157.97 o 18 3 0 711.69 756.94 123.45 o 0 4 0 15004.37 15498.30 462.49 o 1 4 0 70.40 67.81 20.76 o 2 4 0 14096.85 14620.98 355.99 o 3 4 0 336.22 429.08 26.16 o 4 4 0 669.89 661.86 34.27 o 5 4 0 501.37 496.89 21.87 o 6 4 0 2313.04 2411.09 82.55 o 7 4 0 277.38 307.10 40.54 o 8 4 0 2571.60 2593.39 124.93 o 9 4 0 24.21 -51.59 53.93 o 10 4 0 2195.41 1993.81 112.64 o 11 4 0 43.88 175.54 64.12 o 12 4 0 343.40 503.15 94.34 o 13 4 0 365.98 531.90 108.34 o 14 4 0 172.61 253.17 117.07 o 15 4 0 419.35 445.17 82.79 o 16 4 0 77.37 8.72 78.86 o 17 4 0 134.99 100.48 123.70 o 1 5 0 407.48 490.62 31.08 o 2 5 0 95.91 109.08 23.46 o 3 5 0 622.48 698.34 53.68 o 4 5 0 800.58 794.03 31.57 o 5 5 0 1943.63 1962.61 65.23 o 6 5 0 130.87 112.77 35.75 o 7 5 0 440.04 307.10 47.91 o 8 5 0 1546.42 1579.72 130.95 o 9 5 0 202.80 220.87 69.77 o 10 5 0 2965.91 3012.52 165.46 o 11 5 0 540.54 399.11 72.84 o 12 5 0 2364.46 2841.77 171.85 o 13 5 0 1075.89 1451.47 109.45 o 14 5 0 302.27 424.66 80.95 o 15 5 0 235.43 229.22 100.85 o 0 6 0 629.14 549.83 60.81 o 1 6 0 26.76 41.64 28.01 o 2 6 0 310.28 356.85 39.68 o 3 6 0 5443.43 5355.44 164.11 o 4 6 0 30.73 20.76 24.57 o 5 6 0 2829.52 2920.88 102.33 o 6 6 0 89.58 98.39 57.73 o 7 6 0 1769.80 2095.15 137.95 o 8 6 0 178.45 218.78 74.69 o 9 6 0 397.70 337.32 109.45 o 10 6 0 131.15 -34.27 104.17 o 11 6 0 246.09 259.93 102.82 o 12 6 0 42.83 172.71 118.79 o 13 6 0 92.61 109.08 83.41 o 14 6 0 74.62 26.90 98.15 o 1 7 0 139.78 135.37 46.43 o 2 7 0 52.44 13.51 34.27 o 3 7 0 115.94 136.23 38.45 o 4 7 0 6.39 28.38 38.08 o 5 7 0 879.82 1253.09 101.71 o 6 7 0 243.29 626.24 110.56 o 7 7 0 617.68 868.84 128.12 o 8 7 0 515.02 799.93 101.10 o 9 7 0 203.64 101.83 108.22 o 10 7 0 164.88 168.17 99.13 o 11 7 0 79.88 74.93 89.80 o 0 8 0 1733.06 2150.06 156.01 o 1 8 0 18.59 33.04 46.68 o 2 8 0 1336.58 1638.68 87.95 o 3 8 0 180.39 149.62 42.01 o 4 8 0 204.43 249.86 74.20 o 5 8 0 62.51 -78.62 110.68 o 6 8 0 138.05 49.14 77.63 o 7 8 0 84.47 120.38 84.64 o -7 -8 1 608.38 371.59 50.00 o -6 -8 1 16.23 160.92 64.98 o -5 -8 1 695.74 1041.93 133.53 o -4 -8 1 31.91 103.31 66.21 o -3 -8 1 805.94 959.99 86.85 o -2 -8 1 183.99 176.40 68.91 o -1 -8 1 42.45 97.04 58.72 o 0 -8 1 10.87 -109.70 109.70 o 1 -8 1 92.87 252.07 82.30 o 2 -8 1 441.56 538.28 74.81 o 3 -8 1 786.70 975.22 102.94 o 4 -8 1 37.85 14.86 58.10 o 5 -8 1 904.20 885.43 93.85 o 6 -8 1 26.30 -49.38 49.38 o 7 -8 1 589.20 578.08 60.68 o -11 -7 1 225.91 270.25 63.39 o -10 -7 1 540.11 586.56 56.01 o -9 -7 1 54.77 66.09 45.57 o -8 -7 1 723.83 656.45 71.86 o -7 -7 1 175.95 216.69 57.73 o -6 -7 1 204.63 330.93 67.56 o -5 -7 1 346.65 414.71 54.30 o -4 -7 1 12.37 -8.72 43.12 o -3 -7 1 852.06 877.07 58.10 o -2 -7 1 181.36 158.34 50.24 o -1 -7 1 114.96 151.34 37.10 o 0 -7 1 168.29 187.82 36.48 o 1 -7 1 229.00 272.46 35.87 o 2 -7 1 299.88 337.32 52.82 o 3 -7 1 712.11 872.90 57.98 o 4 -7 1 288.59 305.87 44.10 o 5 -7 1 486.31 591.60 61.42 o 6 -7 1 0.30 3.69 43.24 o 7 -7 1 166.17 253.17 60.19 o 8 -7 1 451.00 554.74 57.73 o 9 -7 1 70.77 99.75 53.19 o 10 -7 1 750.03 838.13 89.30 o 11 -7 1 82.20 50.12 56.63 o -14 -6 1 103.48 67.81 82.55 o -13 -6 1 365.42 569.73 92.01 o -12 -6 1 402.80 487.55 52.58 o -11 -6 1 198.37 208.46 40.54 o -10 -6 1 406.12 533.49 53.44 o -9 -6 1 132.59 152.20 38.94 o -8 -6 1 864.11 866.76 53.68 o -7 -6 1 735.57 713.21 50.49 o -6 -6 1 374.36 397.75 44.71 o -5 -6 1 562.42 573.05 26.90 o -4 -6 1 210.23 220.87 19.78 o -3 -6 1 685.81 615.79 27.88 o -2 -6 1 3924.92 3975.58 88.44 o -1 -6 1 417.56 389.40 27.64 o 0 -6 1 4231.31 4429.84 102.69 o 1 -6 1 601.83 679.92 31.08 o 2 -6 1 4518.11 4743.08 101.34 o 3 -6 1 278.64 345.06 22.11 o 4 -6 1 138.00 132.91 18.55 o 5 -6 1 67.32 55.15 10.93 o 6 -6 1 20.67 30.71 35.75 o 7 -6 1 649.34 617.51 52.21 o 8 -6 1 900.14 949.06 53.93 o 9 -6 1 110.54 106.87 55.03 o 10 -6 1 750.51 999.42 75.30 o 11 -6 1 10.66 86.23 62.53 o 12 -6 1 242.44 190.65 45.45 o 13 -6 1 35.01 122.72 86.97 o 14 -6 1 30.86 31.82 79.85 o -15 -5 1 513.46 397.75 92.25 o -14 -5 1 170.41 137.83 70.02 o -13 -5 1 909.18 955.57 62.89 o -12 -5 1 262.27 304.64 37.96 o -11 -5 1 171.16 94.22 30.59 o -10 -5 1 506.10 551.43 46.06 o -9 -5 1 341.42 408.93 41.15 o -8 -5 1 3219.71 3255.74 87.95 o -7 -5 1 1786.89 1792.60 65.35 o -6 -5 1 284.02 273.69 35.99 o -5 -5 1 864.91 919.09 27.64 o -4 -5 1 255.57 267.91 17.20 o -3 -5 1 1402.05 1427.52 34.40 o -2 -5 1 335.06 381.05 23.22 o -1 -5 1 1233.02 1134.42 30.71 o 0 -5 1 3074.65 3196.04 59.45 o 1 -5 1 152.16 188.80 19.29 o 2 -5 1 527.80 591.60 23.83 o 3 -5 1 260.39 319.51 17.57 o 4 -5 1 32.22 79.85 14.99 o 5 -5 1 776.57 844.15 26.53 o 6 -5 1 724.49 636.80 44.22 o 7 -5 1 2921.08 2756.52 103.06 o 8 -5 1 2913.76 2819.41 107.98 o 9 -5 1 1023.89 1008.27 66.82 o 10 -5 1 1995.58 1937.79 95.69 o 11 -5 1 35.16 -4.91 61.17 o 12 -5 1 453.86 605.35 96.55 o 13 -5 1 1072.85 1041.93 115.35 o 14 -5 1 93.86 82.43 82.06 o 15 -5 1 1087.99 1225.94 159.57 o -17 -4 1 43.03 -35.50 90.66 o -16 -4 1 581.49 593.32 92.25 o -15 -4 1 81.10 99.75 82.67 o -14 -4 1 221.77 255.38 116.45 o -13 -4 1 18.54 -102.69 102.69 o -12 -4 1 1407.63 1549.13 82.79 o -11 -4 1 493.72 325.77 64.49 o -10 -4 1 2410.27 2712.54 98.52 o -9 -4 1 686.31 586.56 50.98 o -8 -4 1 1739.49 1650.10 71.25 o -7 -4 1 4273.16 4195.09 99.87 o -6 -4 1 1064.65 1015.02 46.92 o -5 -4 1 7328.79 7585.59 146.55 o -4 -4 1 164.65 146.18 13.51 o -3 -4 1 7985.34 8138.73 139.18 o -2 -4 1 863.93 897.96 25.18 o -1 -4 1 1850.58 1916.30 42.99 o 0 -4 1 43.65 46.68 14.86 o 1 -4 1 1376.87 1388.09 33.90 o 2 -4 1 1155.64 1260.58 32.31 o 3 -4 1 8003.99 8380.73 179.71 o 4 -4 1 379.61 330.93 15.35 o 5 -4 1 9908.08 9900.75 251.08 o 6 -4 1 1617.85 1618.90 56.38 o 7 -4 1 3233.71 3247.76 87.83 o 8 -4 1 614.64 531.90 63.02 o 9 -4 1 671.28 638.52 69.04 o 10 -4 1 307.78 427.60 53.68 o 11 -4 1 106.77 234.62 70.88 o 12 -4 1 387.40 392.10 80.46 o 13 -4 1 47.59 218.78 117.19 o 14 -4 1 208.91 339.90 134.39 o 15 -4 1 32.76 -65.10 65.10 o 16 -4 1 1.25 97.04 75.30 o -18 -3 1 327.52 192.61 92.38 o -17 -3 1 497.25 469.12 101.71 o -16 -3 1 107.13 -45.33 104.29 o -15 -3 1 663.77 923.38 110.80 o -14 -3 1 579.15 489.15 92.99 o -13 -3 1 1644.24 1579.72 75.18 o -12 -3 1 1742.26 1780.68 88.69 o -11 -3 1 1037.55 1108.63 49.01 o -10 -3 1 3602.16 3835.42 108.59 o -9 -3 1 36.06 52.58 38.20 o -8 -3 1 3045.58 2993.23 95.81 o -7 -3 1 2384.89 2414.53 72.35 o -6 -3 1 3037.53 3051.09 89.06 o -5 -3 1 3122.43 3078.24 58.35 o -4 -3 1 408.42 544.92 18.06 o -3 -3 1 4126.04 4231.45 77.51 o -2 -3 1 936.37 986.16 24.20 o -1 -3 1 1216.44 1203.95 26.78 o 0 -3 1 3205.81 3319.98 64.61 o 1 -3 1 1315.43 1382.80 31.32 o 2 -3 1 1118.80 1122.63 28.13 o 3 -3 1 4284.48 4448.51 84.15 o 4 -3 1 2154.28 2215.53 46.19 o 5 -3 1 3055.88 3070.50 85.50 o 6 -3 1 1664.13 1828.34 59.95 o 7 -3 1 1869.82 1867.53 63.63 o 8 -3 1 2285.15 2275.36 73.58 o 9 -3 1 271.47 314.47 38.57 o 10 -3 1 3151.16 3393.07 102.08 o 11 -3 1 596.13 747.36 49.87 o 12 -3 1 4673.00 4830.42 165.59 o 13 -3 1 2832.36 3109.44 179.84 o 14 -3 1 1292.77 1655.75 148.27 o 15 -3 1 1820.77 2182.74 173.57 o 16 -3 1 22.23 403.28 112.64 o 17 -3 1 892.96 1012.81 109.33 o 18 -3 1 363.55 18.30 108.84 o -18 -2 1 200.87 186.84 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