#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229375.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_2229375_Fobs loop_ _publ_author_name 'Tebbaa, Mohamed' 'Benharref, Ahmed' 'Berraho, Moha' 'Daran, Jean-Claude' 'Akssira, Mohamed' 'Elhakmaoui, Ahmed' _publ_section_title ; 1-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethylperhydronaphthalen-2-yl]ethan-1-one ; _journal_coeditor_code FJ2393 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o601 _journal_volume 67 _journal_year 2011 _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 97.286 _cell_angle_gamma 90.000 _cell_length_a 6.4919 _cell_length_b 9.4057 _cell_length_c 10.3638 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file fj2393Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TM30 P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 67.45 _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 1 0 0 897.27 867.74 4.87 o 2 0 0 15.04 11.66 0.49 o 3 0 0 340.81 332.83 1.86 o 4 0 0 550.92 569.97 3.84 o 5 0 0 579.84 604.62 19.01 o 6 0 0 102.96 100.53 3.17 o 7 0 0 0.77 2.33 1.65 o 8 0 0 2.99 3.01 3.17 o 1 1 0 1617.01 1579.78 10.76 o 2 1 0 423.00 410.62 10.74 o 3 1 0 271.08 280.04 2.29 o 4 1 0 9.77 9.96 0.41 o 5 1 0 76.50 79.36 4.75 o 6 1 0 235.99 232.75 12.82 o 7 1 0 6.48 3.97 1.20 o 8 1 0 12.97 12.46 1.28 o 0 2 0 1155.30 1477.18 20.14 o 1 2 0 606.89 630.52 3.92 o 2 2 0 6.22 5.24 0.23 o 3 2 0 13.57 14.06 0.27 o 4 2 0 16.75 18.75 0.54 o 5 2 0 45.31 46.28 1.23 o 6 2 0 48.24 48.98 1.99 o 7 2 0 8.73 7.78 0.96 o 1 3 0 53.30 63.91 1.41 o 2 3 0 54.76 52.28 0.63 o 3 3 0 146.17 143.15 3.50 o 4 3 0 6.73 7.22 0.34 o 5 3 0 59.42 56.85 2.28 o 6 3 0 55.03 56.25 2.15 o 7 3 0 5.85 4.55 0.89 o 0 4 0 46.54 56.24 1.79 o 1 4 0 211.50 237.34 5.13 o 2 4 0 1.07 0.83 0.37 o 3 4 0 1.77 1.27 0.20 o 4 4 0 12.68 11.86 0.55 o 5 4 0 24.89 27.06 1.48 o 6 4 0 2.24 1.60 0.71 o 7 4 0 1.21 0.74 0.81 o 1 5 0 88.74 106.10 2.28 o 2 5 0 279.61 275.89 9.74 o 3 5 0 1.19 0.35 0.40 o 4 5 0 34.29 37.56 0.97 o 5 5 0 58.80 56.74 1.15 o 6 5 0 4.90 4.64 0.75 o 7 5 0 13.64 13.56 0.96 o 0 6 0 18.36 24.43 1.17 o 1 6 0 68.84 78.23 1.78 o 2 6 0 23.00 25.47 0.47 o 3 6 0 1.99 2.16 0.43 o 4 6 0 59.36 52.72 1.09 o 5 6 0 14.22 14.82 0.75 o 6 6 0 77.33 89.31 1.48 o 1 7 0 56.63 64.04 1.35 o 2 7 0 84.17 97.06 1.84 o 3 7 0 14.89 13.91 0.74 o 4 7 0 16.82 17.20 0.93 o 5 7 0 126.50 123.62 7.99 o 6 7 0 65.55 70.58 2.93 o 0 8 0 535.71 667.03 17.75 o 1 8 0 192.25 234.17 5.95 o 2 8 0 48.83 50.55 0.98 o 3 8 0 7.50 6.71 0.72 o 4 8 0 100.38 98.86 1.87 o 5 8 0 52.33 52.47 4.09 o 1 9 0 46.64 55.66 1.32 o 2 9 0 3.02 2.67 0.69 o 3 9 0 36.77 37.33 1.18 o 4 9 0 21.22 22.55 1.00 o 5 9 0 5.52 4.00 0.82 o 0 10 0 22.72 31.40 1.32 o 1 10 0 51.98 61.16 1.57 o 2 10 0 10.81 11.38 0.81 o 3 10 0 4.24 3.04 0.70 o 4 10 0 11.62 9.24 1.04 o 1 11 0 38.93 46.35 1.30 o 2 11 0 5.80 5.78 0.73 o -8 0 1 19.84 18.87 1.54 o -7 0 1 15.44 12.09 1.92 o -6 0 1 258.37 251.31 11.75 o -5 0 1 43.25 42.69 1.69 o -4 0 1 91.40 71.39 6.23 o -3 0 1 41.58 41.42 1.29 o -2 0 1 2.52 2.26 0.29 o -1 0 1 179.83 166.54 2.91 o 1 0 1 4313.75 3784.45 23.06 o 2 0 1 534.78 524.30 3.66 o 3 0 1 24.05 21.01 0.83 o 4 0 1 66.71 59.79 1.02 o 5 0 1 193.64 194.34 2.35 o 6 0 1 86.73 84.84 4.04 o 7 0 1 62.26 60.53 7.44 o -8 1 1 1.76 1.74 0.87 o -7 1 1 11.80 10.05 1.34 o -6 1 1 72.06 74.97 3.56 o -5 1 1 433.02 474.52 3.04 o -4 1 1 114.58 111.20 3.78 o -3 1 1 103.73 100.42 1.65 o -2 1 1 370.24 392.64 14.31 o -1 1 1 552.40 556.43 5.95 o 0 1 1 1419.44 694.27 558.18 o 1 1 1 3136.65 2798.83 24.50 o 2 1 1 105.95 107.78 1.02 o 3 1 1 69.39 75.14 1.79 o 4 1 1 11.78 11.28 0.47 o 5 1 1 32.97 32.83 1.80 o 6 1 1 42.19 38.10 1.85 o 7 1 1 6.31 9.63 2.39 o -7 2 1 37.42 36.57 1.37 o -6 2 1 31.30 30.54 1.54 o -5 2 1 15.52 16.90 1.65 o -4 2 1 104.84 102.82 1.91 o -3 2 1 61.90 63.04 0.84 o -2 2 1 44.92 51.07 0.92 o -1 2 1 2190.17 2274.14 18.14 o 0 2 1 817.66 1006.28 7.97 o 1 2 1 128.85 134.71 2.07 o 2 2 1 43.65 52.30 1.02 o 3 2 1 340.77 366.14 6.03 o 4 2 1 70.20 69.23 1.10 o 5 2 1 20.59 21.56 0.85 o 6 2 1 71.00 74.53 3.17 o 7 2 1 7.28 7.30 0.95 o -7 3 1 21.61 20.36 0.90 o -6 3 1 14.05 14.55 1.72 o -5 3 1 116.78 111.98 2.96 o -4 3 1 18.62 18.13 0.44 o -3 3 1 67.63 66.61 1.27 o -2 3 1 135.05 150.06 1.24 o -1 3 1 795.41 919.07 12.53 o 0 3 1 850.38 1054.85 13.11 o 1 3 1 532.86 581.44 8.09 o 2 3 1 156.50 150.37 2.36 o 3 3 1 4.73 4.25 0.26 o 4 3 1 56.64 56.27 1.18 o 5 3 1 9.60 8.22 0.58 o 6 3 1 14.34 15.87 1.05 o 7 3 1 6.78 6.89 1.01 o -7 4 1 6.85 5.60 0.69 o -6 4 1 0.77 -0.25 0.57 o -5 4 1 2.92 2.72 0.68 o -4 4 1 74.94 77.96 1.07 o -3 4 1 40.95 39.10 0.61 o -2 4 1 142.09 146.69 2.06 o -1 4 1 602.59 735.31 8.54 o 0 4 1 123.99 156.33 3.25 o 1 4 1 51.60 62.08 1.68 o 2 4 1 283.06 267.07 5.21 o 3 4 1 15.25 15.32 0.48 o 4 4 1 43.32 41.51 0.73 o 5 4 1 256.45 264.76 6.87 o 6 4 1 11.83 11.76 1.59 o 7 4 1 3.40 3.07 0.85 o -7 5 1 54.69 61.47 3.03 o -6 5 1 1.80 0.57 0.60 o -5 5 1 23.11 24.30 0.74 o -4 5 1 12.27 13.51 0.68 o -3 5 1 13.70 15.69 0.45 o -2 5 1 21.83 26.44 0.49 o -1 5 1 175.23 246.43 4.01 o 0 5 1 92.90 112.37 3.14 o 1 5 1 88.37 107.02 3.13 o 2 5 1 73.55 82.50 1.26 o 3 5 1 39.39 41.46 0.76 o 4 5 1 1.56 0.84 0.41 o 5 5 1 53.25 54.21 1.15 o 6 5 1 32.65 33.32 1.18 o 7 5 1 12.16 9.24 0.93 o -6 6 1 7.45 9.05 1.20 o -5 6 1 10.19 9.96 0.57 o -4 6 1 54.87 57.02 1.61 o -3 6 1 100.69 112.68 1.81 o -2 6 1 32.88 34.84 0.57 o -1 6 1 24.38 31.82 0.95 o 0 6 1 521.28 631.31 15.62 o 1 6 1 32.87 36.33 0.75 o 2 6 1 66.15 73.61 1.53 o 3 6 1 2.05 1.84 0.42 o 4 6 1 9.11 7.55 0.55 o 5 6 1 122.91 122.85 1.64 o 6 6 1 125.14 134.53 2.03 o -6 7 1 91.07 100.12 2.54 o -5 7 1 52.70 48.96 3.00 o -4 7 1 123.02 120.98 1.94 o -3 7 1 97.40 96.89 2.65 o -2 7 1 29.25 31.91 0.95 o -1 7 1 281.75 331.67 4.59 o 0 7 1 412.35 520.66 10.02 o 1 7 1 81.35 85.81 2.68 o 2 7 1 136.19 139.61 2.59 o 3 7 1 64.40 70.50 1.69 o 4 7 1 14.09 12.21 0.88 o 5 7 1 86.43 91.24 2.71 o 6 7 1 9.61 9.49 1.05 o -5 8 1 27.57 27.20 1.95 o -4 8 1 69.52 74.86 2.14 o -3 8 1 156.57 167.47 2.08 o -2 8 1 11.28 10.68 0.78 o -1 8 1 83.72 100.72 2.99 o 0 8 1 203.05 260.82 5.50 o 1 8 1 109.98 136.26 4.66 o 2 8 1 159.77 169.73 3.56 o 3 8 1 9.02 7.88 0.66 o 4 8 1 26.94 28.75 1.68 o 5 8 1 11.07 12.00 1.52 o -5 9 1 0.38 -0.56 0.97 o -4 9 1 16.44 16.22 1.32 o -3 9 1 17.70 16.96 1.20 o -2 9 1 9.53 10.26 0.77 o -1 9 1 13.81 14.82 0.70 o 0 9 1 7.86 7.88 0.49 o 1 9 1 46.37 51.78 1.81 o 2 9 1 57.89 62.76 1.27 o 3 9 1 49.12 49.18 3.34 o 4 9 1 34.72 33.29 1.47 o 5 9 1 1.01 0.54 0.74 o -4 10 1 4.66 3.96 0.79 o -3 10 1 10.52 10.31 0.79 o -2 10 1 20.70 22.58 0.95 o -1 10 1 24.38 26.90 0.97 o 0 10 1 9.39 10.78 0.72 o 1 10 1 5.23 5.85 0.56 o 2 10 1 5.41 6.03 0.73 o 3 10 1 19.93 17.81 0.91 o 4 10 1 1.25 0.54 0.60 o -2 11 1 4.46 3.77 0.70 o -1 11 1 26.24 30.77 1.54 o 0 11 1 28.81 32.10 2.20 o 1 11 1 55.52 62.13 3.45 o 2 11 1 13.33 14.46 0.88 o -8 0 2 9.84 22.32 2.12 o -7 0 2 15.60 15.27 1.44 o -6 0 2 14.37 13.07 1.69 o -5 0 2 190.96 192.12 4.34 o -4 0 2 960.97 1041.34 4.63 o -3 0 2 1488.52 1556.14 16.82 o -2 0 2 350.35 326.00 9.25 o -1 0 2 236.13 230.72 2.39 o 0 0 2 507.66 447.22 1.53 o 1 0 2 2721.47 2468.44 9.48 o 2 0 2 2537.17 2387.54 8.73 o 3 0 2 22.96 15.08 0.91 o 4 0 2 24.56 22.32 1.07 o 5 0 2 0.73 0.20 0.73 o 6 0 2 11.53 10.57 0.93 o 7 0 2 57.12 55.28 7.51 o -8 1 2 4.33 3.58 0.85 o -7 1 2 3.06 3.25 0.84 o -6 1 2 49.61 51.93 1.74 o -5 1 2 220.04 231.95 4.23 o -4 1 2 27.96 24.91 1.41 o -3 1 2 138.57 136.75 2.73 o -2 1 2 414.03 404.35 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