#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:45:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181092 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/72/2217298.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_2217298_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Kooijman, Huub' 'Spek, Anthony L.' _publ_section_title ; (4aS,5R,7R,8S,8aR)-8-(1,3-Dioxolan-2-yl)-7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-one ; _journal_coeditor_code SI2067 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o337 _journal_volume 64 _journal_year 2008 _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 116.354 _cell_angle_gamma 90.000 _cell_length_a 8.9172 _cell_length_b 11.0318 _cell_length_c 8.9616 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8011 _cod_data_source_file si2067Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s1944a - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 50.01 _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 2 0 0 14.73 15.15 0.51 o 3 0 0 1.49 0.49 0.14 o 4 0 0 134.98 144.54 5.41 o 5 0 0 65.78 63.26 2.33 o 6 0 0 8.07 8.08 0.59 o 7 0 0 0.51 0.93 0.60 o 8 0 0 43.82 41.10 1.64 o 9 0 0 2.90 3.13 0.82 o 1 1 0 352.37 321.90 8.96 o 2 1 0 504.63 500.58 11.22 o 3 1 0 764.47 760.46 17.05 o 4 1 0 363.92 379.60 8.68 o 5 1 0 34.63 31.78 0.93 o 6 1 0 75.09 74.17 2.06 o 7 1 0 760.96 733.08 15.81 o 8 1 0 44.05 38.91 0.81 o 9 1 0 7.78 7.32 0.49 o 0 2 0 1565.32 1488.32 88.74 o 1 2 0 1585.12 1486.41 46.11 o 2 2 0 29.35 28.96 0.74 o 3 2 0 1.74 1.83 0.12 o 4 2 0 71.26 66.65 1.73 o 5 2 0 73.88 66.39 1.47 o 6 2 0 112.54 109.86 2.34 o 7 2 0 113.83 105.76 2.91 o 8 2 0 4.91 3.71 0.34 o 9 2 0 33.51 37.56 1.85 o 1 3 0 193.23 197.13 4.41 o 2 3 0 20.37 23.49 0.48 o 3 3 0 758.85 790.45 16.86 o 4 3 0 18.36 16.77 0.38 o 5 3 0 56.60 47.22 0.96 o 6 3 0 52.88 55.05 1.06 o 7 3 0 102.04 97.87 1.99 o 8 3 0 126.00 126.73 2.73 o 9 3 0 4.54 4.05 0.56 o 0 4 0 189.91 187.44 5.95 o 1 4 0 55.53 55.90 1.02 o 2 4 0 70.63 69.03 1.41 o 3 4 0 102.80 97.57 2.04 o 4 4 0 119.14 127.55 2.29 o 5 4 0 141.31 146.62 2.31 o 6 4 0 5.43 6.25 0.36 o 7 4 0 82.84 82.20 1.75 o 8 4 0 3.31 2.14 0.44 o 9 4 0 21.86 21.14 1.16 o 1 5 0 124.66 125.14 2.47 o 2 5 0 44.86 49.03 0.99 o 3 5 0 383.71 377.92 7.05 o 4 5 0 22.14 21.65 0.48 o 5 5 0 66.52 72.15 1.38 o 6 5 0 119.13 116.44 2.31 o 7 5 0 43.33 44.71 0.92 o 8 5 0 42.56 41.09 1.74 o 9 5 0 6.49 7.26 0.70 o 0 6 0 2.71 2.65 0.30 o 1 6 0 135.08 139.35 2.48 o 2 6 0 58.39 59.90 0.96 o 3 6 0 564.38 559.32 9.72 o 4 6 0 113.94 112.53 2.20 o 5 6 0 27.57 31.21 0.65 o 6 6 0 35.57 32.98 0.70 o 7 6 0 17.74 16.35 0.58 o 8 6 0 39.50 43.66 1.60 o 1 7 0 162.30 152.40 3.31 o 2 7 0 149.08 145.08 2.48 o 3 7 0 149.79 161.67 3.14 o 4 7 0 340.40 334.61 6.76 o 5 7 0 205.10 202.89 3.83 o 6 7 0 196.95 191.55 3.56 o 7 7 0 66.13 65.51 1.97 o 8 7 0 46.37 50.00 1.71 o 0 8 0 79.75 88.27 2.14 o 1 8 0 40.91 38.09 0.82 o 2 8 0 354.03 364.96 6.26 o 3 8 0 256.21 252.48 4.93 o 4 8 0 28.31 29.98 0.85 o 5 8 0 103.19 106.45 2.06 o 6 8 0 34.14 31.43 0.75 o 7 8 0 60.87 63.04 1.81 o 8 8 0 29.85 31.51 1.40 o 1 9 0 21.02 22.67 0.54 o 2 9 0 38.68 37.81 0.84 o 3 9 0 89.05 91.06 1.92 o 4 9 0 21.50 20.26 0.79 o 5 9 0 42.89 39.69 1.17 o 6 9 0 43.72 45.45 1.55 o 7 9 0 25.20 25.16 1.32 o 0 10 0 96.85 107.57 2.90 o 1 10 0 14.68 14.79 0.42 o 2 10 0 208.73 211.45 4.54 o 3 10 0 32.81 32.61 1.12 o 4 10 0 85.80 84.91 2.38 o 5 10 0 4.80 5.53 0.62 o 6 10 0 0.43 0.60 0.75 o 1 11 0 68.75 68.40 1.24 o 2 11 0 13.48 12.18 0.48 o 3 11 0 35.68 34.20 0.95 o 4 11 0 27.95 27.37 1.09 o 5 11 0 4.25 4.16 0.65 o 6 11 0 1.09 3.11 1.44 o 0 12 0 119.14 120.81 3.30 o 1 12 0 24.14 23.70 0.66 o 2 12 0 58.85 56.38 1.68 o 3 12 0 11.40 11.10 1.74 o 4 12 0 54.25 52.38 3.03 o 1 13 0 16.01 16.08 0.75 o 2 13 0 81.19 76.81 2.44 o 3 13 0 10.31 8.19 0.91 o -10 0 1 0.04 0.10 0.65 o -9 0 1 80.74 78.77 2.58 o -8 0 1 256.09 255.62 8.93 o -7 0 1 48.07 40.52 1.86 o -6 0 1 21.99 22.33 0.62 o -5 0 1 186.24 197.50 6.47 o -4 0 1 568.42 580.07 15.54 o -3 0 1 27.04 23.54 0.89 o -2 0 1 148.64 151.13 6.94 o 0 0 1 344.09 274.67 15.08 o 1 0 1 610.75 573.11 21.03 o 2 0 1 34.54 32.96 1.02 o 3 0 1 135.35 125.04 4.78 o 4 0 1 47.20 49.55 1.43 o 5 0 1 81.23 83.47 2.21 o 6 0 1 30.64 26.12 0.85 o 7 0 1 55.57 51.31 1.78 o 8 0 1 14.11 12.99 0.85 o 9 0 1 15.82 16.26 1.00 o -10 1 1 30.99 31.50 1.19 o -9 1 1 8.88 6.62 0.49 o -8 1 1 72.08 68.55 1.41 o -7 1 1 63.16 63.80 1.88 o -6 1 1 37.22 37.70 1.05 o -5 1 1 335.66 336.63 8.28 o -4 1 1 622.71 645.79 14.69 o -3 1 1 577.34 582.17 17.08 o 2 1 1 646.22 611.68 17.18 o 3 1 1 104.71 89.20 1.99 o 4 1 1 122.72 136.51 3.43 o 5 1 1 175.69 175.39 3.42 o 6 1 1 2.87 3.06 0.27 o 7 1 1 83.05 82.12 2.08 o 8 1 1 23.42 23.35 0.74 o 9 1 1 13.40 14.02 0.71 o -10 2 1 5.74 6.02 0.77 o -9 2 1 63.47 61.22 1.69 o -8 2 1 15.77 18.55 0.49 o -7 2 1 21.06 17.76 0.64 o -6 2 1 30.18 30.35 0.74 o -5 2 1 163.29 153.77 3.29 o -4 2 1 645.10 700.06 16.72 o -3 2 1 1326.87 1299.65 26.03 o -2 2 1 885.24 830.10 17.31 o -1 2 1 1224.66 1181.47 39.75 o 1 2 1 618.66 594.48 13.60 o 2 2 1 444.18 434.20 9.15 o 3 2 1 54.86 57.13 1.19 o 4 2 1 70.69 71.46 1.47 o 5 2 1 223.19 225.29 4.66 o 6 2 1 54.66 55.41 1.17 o 7 2 1 86.62 81.69 1.57 o 8 2 1 163.49 160.61 3.72 o 9 2 1 7.01 7.35 0.64 o -10 3 1 22.41 24.43 1.94 o -9 3 1 53.84 54.27 1.58 o -8 3 1 27.77 23.98 0.68 o -7 3 1 78.84 68.15 1.70 o -6 3 1 86.50 89.64 2.18 o -5 3 1 32.23 31.13 0.72 o -4 3 1 418.23 440.10 8.15 o -3 3 1 194.72 216.07 4.41 o -2 3 1 352.65 345.78 7.81 o -1 3 1 827.35 805.29 19.77 o 0 3 1 1606.40 1596.93 33.42 o 1 3 1 3.78 4.28 0.18 o 2 3 1 140.08 138.62 3.23 o 3 3 1 0.45 1.22 0.17 o 4 3 1 372.06 380.64 6.14 o 5 3 1 145.57 144.38 2.41 o 6 3 1 4.14 2.97 0.31 o 7 3 1 105.19 103.99 1.78 o 8 3 1 3.40 3.15 0.47 o 9 3 1 42.16 40.83 1.47 o -9 4 1 6.09 7.35 0.53 o -8 4 1 11.59 10.96 0.59 o -7 4 1 176.71 169.57 3.66 o -6 4 1 79.85 78.26 1.29 o -5 4 1 154.80 159.11 4.28 o -4 4 1 13.77 15.42 0.33 o -3 4 1 319.18 344.24 7.52 o -2 4 1 891.88 887.71 18.77 o -1 4 1 81.83 75.07 1.65 o 0 4 1 232.43 250.01 5.50 o 1 4 1 87.59 87.08 2.13 o 2 4 1 219.12 220.43 4.09 o 3 4 1 438.19 457.19 10.59 o 4 4 1 158.54 168.88 3.46 o 5 4 1 116.80 109.32 2.57 o 6 4 1 236.88 233.15 5.03 o 7 4 1 4.86 4.88 0.44 o 8 4 1 30.03 31.53 1.17 o 9 4 1 22.35 23.03 1.19 o -9 5 1 36.51 39.36 1.27 o -8 5 1 28.77 25.75 0.63 o -7 5 1 196.01 193.82 3.50 o -6 5 1 60.81 52.25 0.92 o -5 5 1 28.66 26.19 0.66 o -4 5 1 153.68 160.09 3.08 o -3 5 1 225.97 247.79 5.56 o -2 5 1 160.99 180.72 3.56 o -1 5 1 399.72 412.04 8.97 o 0 5 1 17.30 22.59 0.48 o 1 5 1 315.06 337.16 6.83 o 2 5 1 9.32 9.36 0.26 o 3 5 1 28.65 29.98 0.60 o 4 5 1 6.02 4.91 0.27 o 5 5 1 486.18 483.20 9.20 o 6 5 1 42.88 41.48 0.87 o 7 5 1 116.93 111.06 3.66 o 8 5 1 66.49 71.74 2.39 o -9 6 1 7.89 7.89 0.68 o -8 6 1 34.71 34.00 0.97 o -7 6 1 92.98 85.24 1.59 o -6 6 1 173.30 158.30 2.90 o -5 6 1 44.52 44.44 0.96 o -4 6 1 259.58 279.29 5.71 o -3 6 1 48.63 57.01 1.26 o -2 6 1 152.62 159.28 3.59 o -1 6 1 223.11 225.75 4.42 o 0 6 1 132.08 142.14 2.51 o 1 6 1 14.46 12.97 0.32 o 2 6 1 365.86 370.64 6.42 o 3 6 1 154.56 152.12 2.39 o 4 6 1 43.86 45.75 0.85 o 5 6 1 225.28 222.66 3.72 o 6 6 1 132.78 130.32 2.46 o 7 6 1 7.38 7.70 0.59 o 8 6 1 124.03 134.73 4.06 o -8 7 1 28.91 30.09 1.00 o -7 7 1 5.11 7.24 0.48 o -6 7 1 15.57 16.20 0.43 o -5 7 1 234.17 221.37 4.32 o -4 7 1 88.60 93.82 2.06 o -3 7 1 330.71 347.39 6.32 o -2 7 1 46.05 44.31 0.77 o -1 7 1 0.80 0.61 0.21 o 0 7 1 2.97 3.48 0.22 o 1 7 1 93.59 88.58 1.47 o 2 7 1 79.38 79.02 1.54 o 3 7 1 344.10 360.51 6.15 o 4 7 1 123.91 120.73 2.35 o 5 7 1 10.32 10.82 0.40 o 6 7 1 18.06 17.13 0.69 o 7 7 1 7.12 6.12 0.60 o 8 7 1 32.29 33.05 1.24 o -8 8 1 20.07 22.00 1.34 o -7 8 1 6.86 6.38 0.58 o -6 8 1 63.37 62.40 1.27 o -5 8 1 134.68 129.55 2.58 o -4 8 1 170.06 176.79 4.30 o -3 8 1 102.05 102.54 1.94 o -2 8 1 10.53 11.47 0.31 o -1 8 1 82.95 90.36 1.66 o 0 8 1 42.74 46.43 0.88 o 1 8 1 5.89 6.84 0.32 o 2 8 1 494.35 496.45 9.30 o 3 8 1 353.02 346.89 6.14 o 4 8 1 43.78 40.01 1.13 o 5 8 1 0.57 1.02 0.39 o 6 8 1 2.01 2.77 0.49 o 7 8 1 7.24 7.40 0.61 o -7 9 1 12.82 13.63 0.67 o -6 9 1 11.10 10.65 0.61 o -5 9 1 210.72 212.26 4.31 o -4 9 1 351.52 353.65 8.05 o -3 9 1 53.37 52.00 1.20 o -2 9 1 167.12 163.63 3.27 o -1 9 1 130.88 124.07 2.43 o 0 9 1 60.05 59.73 1.16 o 1 9 1 81.62 84.82 1.52 o 2 9 1 211.62 205.45 4.23 o 3 9 1 149.30 146.92 2.97 o 4 9 1 13.54 12.74 0.55 o 5 9 1 8.05 8.02 0.54 o 6 9 1 1.90 1.52 0.71 o 7 9 1 8.88 9.05 0.69 o -7 10 1 7.33 6.31 0.76 o -6 10 1 10.65 11.05 0.69 o -5 10 1 17.30 18.32 0.72 o -4 10 1 26.78 27.30 1.60 o -3 10 1 91.37 91.58 1.75 o -2 10 1 24.36 22.93 0.52 o -1 10 1 155.60 151.95 2.80 o 0 10 1 82.54 80.01 1.56 o 1 10 1 31.09 30.60 0.71 o 2 10 1 21.32 21.36 1.05 o 3 10 1 24.01 25.59 0.66 o 4 10 1 22.36 23.99 0.80 o 5 10 1 58.05 58.54 2.30 o 6 10 1 13.73 12.78 0.82 o -6 11 1 37.76 38.62 1.63 o -5 11 1 23.82 23.55 1.58 o -4 11 1 60.57 60.14 2.70 o -3 11 1 24.04 22.23 0.66 o -2 11 1 64.96 62.14 1.19 o -1 11 1 4.73 4.88 0.43 o 0 11 1 40.81 41.55 1.13 o 1 11 1 7.88 8.01 0.42 o 2 11 1 443.73 453.47 10.62 o 3 11 1 14.76 14.69 0.74 o 4 11 1 23.11 26.10 1.12 o 5 11 1 8.75 8.76 0.69 o -5 12 1 73.48 79.67 2.69 o -4 12 1 13.87 14.48 1.26 o -3 12 1 23.76 20.36 1.15 o -2 12 1 13.37 13.43 0.70 o -1 12 1 43.55 41.81 0.97 o 0 12 1 36.32 36.79 0.90 o 1 12 1 50.50 48.20 1.81 o 2 12 1 118.10 116.82 3.93 o 3 12 1 86.41 89.01 3.96 o 4 12 1 14.57 14.66 1.74 o -3 13 1 13.06 13.00 1.13 o -2 13 1 11.07 11.10 0.73 o -1 13 1 15.27 14.13 0.70 o 0 13 1 4.37 4.23 0.48 o 1 13 1 87.00 88.07 3.23 o 2 13 1 85.05 81.42 2.65 o -10 0 2 12.31 12.34 1.84 o -9 0 2 14.24 17.10 0.89 o -8 0 2 88.89 88.40 3.57 o -7 0 2 66.75 63.04 2.61 o -6 0 2 154.94 162.02 7.45 o -5 0 2 141.62 144.42 5.79 o -4 0 2 212.11 214.20 9.37 o -3 0 2 684.69 674.16 58.27 o -1 0 2 417.26 371.90 9.36 o 0 0 2 265.37 255.91 13.65 o 1 0 2 267.45 241.54 10.70 o 2 0 2 102.56 93.11 6.14 o 3 0 2 287.53 337.34 12.05 o 4 0 2 228.41 232.20 8.00 o 5 0 2 2.09 1.18 0.36 o 6 0 2 21.77 22.83 0.72 o 7 0 2 47.95 48.93 2.68 o 8 0 2 3.35 4.27 0.83 o -10 1 2 10.20 10.34 0.71 o -9 1 2 91.77 90.48 2.22 o -8 1 2 33.77 35.64 1.32 o -7 1 2 92.84 86.71 2.69 o -6 1 2 15.51 15.51 0.59 o -5 1 2 6.46 6.38 0.21 o -4 1 2 199.87 210.09 5.35 o -3 1 2 50.47 48.21 1.41 o -2 1 2 504.28 497.65 14.84 o 0 1 2 171.36 161.45 3.45 o 1 1 2 332.91 317.89 7.14 o 2 1 2 337.22 328.94 7.85 o 3 1 2 0.31 0.25 0.19 o 4 1 2 11.59 10.50 0.29 o 5 1 2 40.62 38.35 0.81 o 6 1 2 40.98 39.45 0.84 o 7 1 2 177.99 172.72 5.31 o 8 1 2 16.61 16.43 0.68 o -10 2 2 2.07 1.56 0.58 o -9 2 2 47.23 45.46 1.30 o -8 2 2 82.45 76.26 1.71 o -7 2 2 234.81 232.98 6.00 o -6 2 2 51.32 53.46 1.40 o -5 2 2 96.20 87.52 2.02 o -4 2 2 450.37 472.63 11.46 o -3 2 2 347.14 367.83 8.99 o -1 2 2 48.95 57.09 1.62 o 0 2 2 2501.49 2276.12 102.67 o 1 2 2 452.55 445.49 9.89 o 2 2 2 194.92 209.63 10.00 o 3 2 2 136.12 126.51 2.18 o 4 2 2 26.05 30.25 0.60 o 5 2 2 46.22 43.50 1.00 o 6 2 2 129.66 126.99 2.64 o 7 2 2 2.14 2.14 0.46 o 8 2 2 27.26 27.06 0.86 o -10 3 2 12.54 12.86 0.94 o -9 3 2 42.94 39.32 0.83 o -8 3 2 25.23 20.14 0.49 o -7 3 2 337.20 324.43 6.43 o -6 3 2 177.66 163.18 3.74 o -5 3 2 33.57 31.61 0.65 o -4 3 2 2356.75 2517.20 98.45 o -3 3 2 1641.05 1763.07 43.24 o -2 3 2 1196.23 1173.44 29.16 o -1 3 2 290.51 327.07 6.73 o 0 3 2 1013.31 1022.18 20.53 o 1 3 2 573.97 584.10 13.38 o 2 3 2 23.15 20.54 0.45 o 3 3 2 31.58 33.99 0.69 o 4 3 2 371.83 368.60 6.65 o 5 3 2 279.70 273.14 5.30 o 6 3 2 18.72 19.90 0.53 o 7 3 2 220.49 212.13 4.94 o 8 3 2 94.72 101.79 2.52 o -10 4 2 8.69 10.43 0.96 o -9 4 2 7.01 5.16 0.59 o -8 4 2 57.45 64.92 1.41 o -7 4 2 151.16 161.34 3.19 o -6 4 2 57.99 59.31 1.05 o -5 4 2 126.18 124.24 2.61 o -4 4 2 339.16 338.95 8.30 o -3 4 2 1598.01 1697.48 33.32 o -2 4 2 95.17 98.43 2.34 o -1 4 2 319.58 332.48 6.03 o 0 4 2 875.78 926.15 18.65 o 1 4 2 169.51 182.29 3.65 o 2 4 2 614.63 647.52 12.28 o 3 4 2 190.66 191.77 3.50 o 4 4 2 325.59 312.33 7.61 o 5 4 2 522.24 533.53 10.85 o 6 4 2 3.90 3.80 0.35 o 7 4 2 208.46 205.62 4.68 o 8 4 2 8.05 9.57 1.06 o -10 5 2 6.24 6.74 0.63 o -9 5 2 42.91 40.62 1.37 o -8 5 2 4.77 5.19 0.43 o -7 5 2 21.80 16.83 0.46 o -6 5 2 41.72 43.44 1.30 o -5 5 2 30.50 33.20 0.66 o -4 5 2 51.35 56.88 1.47 o -3 5 2 321.71 359.45 7.71 o -2 5 2 275.22 282.71 6.30 o -1 5 2 33.18 32.71 0.74 o 0 5 2 716.09 761.66 18.83 o 1 5 2 659.87 671.17 16.52 o 2 5 2 54.07 53.75 0.99 o 3 5 2 147.49 150.08 2.83 o 4 5 2 792.95 794.86 14.70 o 5 5 2 71.52 71.68 1.42 o 6 5 2 59.27 57.98 3.05 o 7 5 2 1.08 1.62 0.64 o 8 5 2 14.06 14.88 1.32 o -9 6 2 3.08 3.33 0.85 o -8 6 2 6.04 6.64 0.44 o -7 6 2 39.61 37.69 0.80 o -6 6 2 119.35 116.81 2.29 o -5 6 2 160.99 155.64 3.43 o -4 6 2 35.61 36.63 0.77 o -3 6 2 47.32 49.32 0.81 o -2 6 2 39.03 40.07 0.88 o -1 6 2 39.65 41.30 0.97 o 0 6 2 9.35 9.75 0.32 o 1 6 2 35.76 38.94 0.77 o 2 6 2 72.09 73.26 1.37 o 3 6 2 23.45 24.27 0.52 o 4 6 2 128.35 128.93 3.26 o 5 6 2 6.56 6.24 0.53 o 6 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