#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230645.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_2230645_Fobs loop_ _publ_author_name 'Boualy, Brahim' 'Harrad, Mohamed Anoir' 'El Firdoussi, Larbi' 'Ali, Mustapha Ait' 'Rizzoli, Corrado' _publ_section_title ; (5R)-5-[(1R)-2,2-Dichloro-1-methylcyclopropyl]-2-methylcyclohex-2-en-1-one ; _journal_coeditor_code GK2382 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1638 _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 104.435 _cell_angle_gamma 90.000 _cell_length_a 6.5722 _cell_length_b 8.4802 _cell_length_c 10.8022 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.8214 _[local]_cod_data_source_file gk2382Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BOU6 - P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.73 _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 -10 0 3.81 3.92 0.18 o 1 -10 0 3.95 4.01 0.09 o 1 -9 0 4.83 5.01 0.13 o 2 -9 0 4.94 5.16 0.20 o 3 -9 0 1.19 1.22 0.06 o 0 -8 0 0.68 0.79 0.09 o 1 -8 0 22.85 22.99 0.49 o 2 -8 0 11.00 11.55 0.39 o 3 -8 0 21.78 27.44 0.58 o 4 -8 0 2.07 2.04 0.09 o 1 -7 0 73.61 80.04 1.80 o 2 -7 0 3.01 3.57 0.11 o 3 -7 0 6.84 7.12 0.26 o 4 -7 0 12.33 9.99 0.32 o 5 -7 0 5.29 7.26 0.23 o 0 -6 0 71.42 89.37 1.12 o 1 -6 0 31.42 36.78 0.53 o 2 -6 0 46.13 40.77 0.80 o 3 -6 0 27.24 29.34 0.58 o 4 -6 0 20.17 19.90 1.14 o 5 -6 0 12.91 13.34 0.37 o 6 -6 0 13.47 13.21 0.17 o 1 -5 0 36.82 41.17 0.53 o 2 -5 0 14.66 11.85 0.36 o 3 -5 0 15.43 14.03 1.40 o 4 -5 0 5.95 5.02 0.12 o 5 -5 0 4.03 5.31 0.15 o 6 -5 0 0.39 0.62 0.13 o 0 -4 0 1535.92 1775.17 37.63 o 1 -4 0 20.71 20.19 0.32 o 2 -4 0 45.60 50.76 2.38 o 3 -4 0 56.27 61.68 3.57 o 4 -4 0 116.07 123.63 1.27 o 5 -4 0 108.99 113.12 0.78 o 6 -4 0 32.63 32.83 0.40 o 7 -4 0 1.35 1.14 0.11 o 1 -3 0 385.03 446.99 10.62 o 2 -3 0 273.37 246.12 24.39 o 3 -3 0 115.58 124.44 3.20 o 4 -3 0 191.69 198.18 0.93 o 5 -3 0 133.01 136.75 1.33 o 6 -3 0 8.30 9.06 0.22 o 7 -3 0 17.29 18.36 0.26 o 0 -2 0 3512.16 4114.47 76.19 o 1 -2 0 1430.95 1547.35 108.87 o 2 -2 0 49.41 51.23 1.11 o 3 -2 0 196.94 216.20 1.58 o 4 -2 0 54.63 63.24 0.50 o 5 -2 0 25.35 26.63 0.37 o 6 -2 0 42.33 41.45 1.10 o 7 -2 0 2.37 2.93 0.12 o 1 -1 0 563.16 638.42 16.85 o 2 -1 0 1805.46 2099.48 4.70 o 3 -1 0 118.60 144.55 0.61 o 4 -1 0 16.95 20.82 0.28 o 5 -1 0 176.40 201.30 0.99 o 6 -1 0 7.21 12.51 1.24 o 7 -1 0 24.41 26.08 0.33 o 1 0 0 800.32 974.52 4.98 o 2 0 0 221.24 235.13 0.60 o 3 0 0 109.14 125.03 0.96 o 4 0 0 260.91 289.59 1.22 o 5 0 0 30.45 37.25 0.43 o 6 0 0 33.50 36.41 0.44 o 7 0 0 10.05 9.96 0.43 o 1 1 0 607.75 716.68 1.17 o 2 1 0 1690.17 1972.45 7.12 o 3 1 0 141.12 170.40 0.66 o 4 1 0 13.46 16.10 0.25 o 5 1 0 180.34 203.52 1.97 o 6 1 0 6.59 7.24 0.20 o 7 1 0 24.55 25.68 0.33 o 2 2 0 60.01 64.21 0.51 o 3 2 0 168.14 178.02 0.71 o 4 2 0 51.23 58.64 0.48 o 5 2 0 39.87 41.07 0.46 o 6 2 0 44.94 43.40 0.48 o 7 2 0 1.83 1.71 0.09 o 3 3 0 129.53 144.26 0.98 o 4 3 0 186.90 192.76 1.20 o 5 3 0 128.22 128.95 1.39 o 6 3 0 10.62 11.31 0.24 o 7 3 0 18.41 19.02 0.26 o 4 4 0 129.93 140.22 1.17 o 5 4 0 111.02 116.63 0.95 o 6 4 0 34.05 32.61 0.41 o 7 4 0 1.87 1.60 0.08 o 5 5 0 4.66 6.25 0.27 o 6 5 0 0.35 0.62 0.11 o 5 6 0 13.55 14.65 0.39 o 6 6 0 13.45 13.34 0.30 o -1 -10 1 0.27 0.34 0.06 o 0 -10 1 2.37 2.22 0.11 o 1 -10 1 1.40 1.95 0.09 o -3 -9 1 0.01 0.17 0.10 o -2 -9 1 1.67 1.57 0.10 o -1 -9 1 0.49 0.78 0.08 o 0 -9 1 2.77 2.68 0.13 o 1 -9 1 0.09 0.02 0.08 o 2 -9 1 1.32 1.43 0.10 o 3 -9 1 5.70 6.13 0.15 o -5 -8 1 0.77 0.83 0.06 o -4 -8 1 0.28 0.42 0.06 o -3 -8 1 3.60 4.04 0.18 o -2 -8 1 15.34 12.90 0.63 o -1 -8 1 10.55 10.58 0.42 o 0 -8 1 4.01 4.18 0.17 o 1 -8 1 20.74 22.93 0.35 o 2 -8 1 2.00 2.70 0.13 o 3 -8 1 14.96 14.30 0.26 o 4 -8 1 1.85 1.54 0.09 o -5 -7 1 1.85 0.88 0.08 o -4 -7 1 30.89 28.09 0.55 o -3 -7 1 3.57 5.17 0.36 o -2 -7 1 14.69 14.72 0.32 o -1 -7 1 30.27 33.98 1.56 o 0 -7 1 16.53 17.20 0.31 o 1 -7 1 43.04 44.15 0.95 o 2 -7 1 20.24 20.50 0.54 o 3 -7 1 25.54 26.36 1.85 o 4 -7 1 0.33 0.26 0.06 o 5 -7 1 6.00 6.40 0.16 o -6 -6 1 6.50 7.24 0.24 o -5 -6 1 0.70 0.55 0.11 o -4 -6 1 23.46 22.30 0.91 o -3 -6 1 47.01 54.67 2.79 o -2 -6 1 122.38 128.44 3.85 o -1 -6 1 76.43 73.64 1.96 o 0 -6 1 117.97 135.35 4.29 o 1 -6 1 87.98 91.36 2.20 o 2 -6 1 10.87 11.72 0.24 o 3 -6 1 0.32 0.72 0.39 o 4 -6 1 2.71 1.77 0.21 o 5 -6 1 4.42 4.36 0.15 o 6 -6 1 3.12 2.31 0.09 o -6 -5 1 1.80 2.26 0.16 o -5 -5 1 19.81 18.68 0.45 o -4 -5 1 78.90 76.21 2.17 o -3 -5 1 42.71 43.25 1.53 o -2 -5 1 52.48 64.49 3.05 o -1 -5 1 684.82 771.51 35.36 o 0 -5 1 45.42 58.32 1.09 o 1 -5 1 38.64 37.81 1.80 o 2 -5 1 65.38 65.81 4.20 o 3 -5 1 53.51 51.56 7.51 o 4 -5 1 27.83 27.80 3.56 o 5 -5 1 18.15 18.29 0.74 o 6 -5 1 1.23 1.42 0.12 o -7 -4 1 1.64 1.48 0.11 o -6 -4 1 16.47 17.24 0.41 o -5 -4 1 17.35 20.98 0.48 o -4 -4 1 47.86 60.17 0.75 o -3 -4 1 71.82 73.42 2.85 o -2 -4 1 291.22 317.23 6.64 o -1 -4 1 766.96 916.85 25.43 o 0 -4 1 126.04 126.58 5.73 o 1 -4 1 380.04 405.08 27.12 o 2 -4 1 39.18 38.20 5.82 o 3 -4 1 81.73 81.60 12.20 o 4 -4 1 224.28 206.19 13.88 o 5 -4 1 1.03 1.04 0.14 o 6 -4 1 8.68 7.44 0.27 o -7 -3 1 30.32 32.28 0.50 o -6 -3 1 8.21 8.39 0.31 o -5 -3 1 37.97 40.44 0.65 o -4 -3 1 43.05 50.00 0.65 o -3 -3 1 321.30 391.37 1.60 o -2 -3 1 418.52 492.19 21.27 o -1 -3 1 568.65 599.05 5.38 o 0 -3 1 156.08 151.95 8.35 o 1 -3 1 188.54 197.17 17.31 o 2 -3 1 551.80 490.18 95.41 o 3 -3 1 55.61 55.89 5.18 o 4 -3 1 28.79 27.36 0.50 o 5 -3 1 41.65 41.90 0.67 o 6 -3 1 1.98 2.20 0.17 o 7 -3 1 0.61 0.77 0.09 o -7 -2 1 3.72 3.18 0.18 o -6 -2 1 17.06 20.15 0.47 o -5 -2 1 181.25 204.55 1.42 o -4 -2 1 118.41 131.45 1.01 o -3 -2 1 125.37 126.13 0.84 o -2 -2 1 210.51 266.26 1.01 o -1 -2 1 1034.13 1038.31 161.51 o 0 -2 1 3468.23 3868.32 147.72 o 1 -2 1 475.48 479.06 90.51 o 2 -2 1 163.67 167.65 21.67 o 3 -2 1 83.92 88.53 0.74 o 4 -2 1 621.37 625.85 2.30 o 5 -2 1 108.25 109.25 1.06 o 6 -2 1 4.44 4.24 0.22 o 7 -2 1 5.45 5.54 0.21 o -7 -1 1 43.50 43.34 0.63 o -6 -1 1 40.98 44.76 0.70 o -5 -1 1 56.93 58.68 0.75 o -4 -1 1 88.34 107.28 0.88 o -3 -1 1 826.55 962.36 2.21 o -2 -1 1 183.79 190.77 0.78 o -1 -1 1 5584.41 4679.59 9.34 o 0 -1 1 708.44 692.81 2.70 o 1 -1 1 192.74 203.70 36.84 o 2 -1 1 1661.05 1664.72 2.55 o 3 -1 1 177.04 186.10 1.02 o 4 -1 1 167.13 178.46 1.19 o 5 -1 1 157.24 163.28 1.28 o 6 -1 1 16.59 15.48 0.41 o 7 -1 1 17.54 15.13 0.35 o -7 0 1 9.47 9.09 0.30 o -6 0 1 32.14 28.70 0.56 o -5 0 1 70.57 74.55 0.84 o -4 0 1 91.74 95.97 0.82 o -3 0 1 157.72 165.94 0.89 o -2 0 1 110.14 116.56 1.43 o -1 0 1 81.71 75.25 0.34 o 0 0 1 321.93 240.62 1.44 o 1 0 1 411.56 424.99 0.91 o 2 0 1 9.11 10.52 0.19 o 3 0 1 217.26 236.47 1.13 o 4 0 1 1269.04 1391.70 3.33 o 5 0 1 92.81 96.06 0.98 o 6 0 1 6.09 5.92 0.25 o 7 0 1 9.59 10.31 0.29 o -7 1 1 41.66 41.59 0.61 o -6 1 1 39.64 49.69 0.73 o -5 1 1 46.85 47.13 0.67 o -4 1 1 78.21 94.53 0.82 o -3 1 1 858.90 978.02 2.23 o -2 1 1 148.28 141.20 0.67 o -1 1 1 5574.48 5854.47 3.89 o 2 1 1 1595.67 1736.12 2.61 o 3 1 1 155.48 164.22 0.96 o 4 1 1 169.88 188.50 1.22 o 5 1 1 157.17 163.78 1.28 o 6 1 1 17.11 16.98 0.43 o 7 1 1 17.55 16.32 0.36 o -7 2 1 4.36 4.19 0.20 o -6 2 1 22.02 24.48 0.51 o -5 2 1 181.70 200.13 1.40 o -4 2 1 112.70 121.24 0.96 o -3 2 1 119.37 115.12 0.80 o -2 2 1 248.46 305.59 1.09 o 3 2 1 73.53 85.91 0.73 o 4 2 1 610.37 631.86 2.31 o 5 2 1 94.40 90.98 0.97 o 6 2 1 3.68 3.06 0.20 o 7 2 1 5.08 5.16 0.21 o -7 3 1 29.77 30.31 0.48 o -6 3 1 7.08 6.61 0.27 o -5 3 1 45.44 45.69 0.69 o -4 3 1 36.90 42.14 0.60 o -3 3 1 334.19 382.98 1.58 o 4 3 1 22.94 22.96 0.46 o 5 3 1 38.42 37.89 0.64 o 6 3 1 3.46 3.71 0.20 o 7 3 1 0.97 1.06 0.10 o -7 4 1 1.34 1.19 0.10 o -6 4 1 16.39 16.91 0.41 o -5 4 1 16.82 19.92 0.47 o -4 4 1 47.88 55.92 0.73 o 5 4 1 1.48 1.93 0.16 o 6 4 1 10.19 8.58 0.29 o -6 5 1 1.22 1.44 0.14 o -5 5 1 20.88 19.45 0.46 o 6 5 1 1.15 1.67 0.12 o -6 6 1 8.45 9.13 0.26 o -5 6 1 0.44 0.29 0.09 o -1 -10 2 0.61 0.80 0.06 o 0 -10 2 1.88 2.47 0.10 o 1 -10 2 5.87 6.35 0.43 o -3 -9 2 4.38 4.43 0.64 o -2 -9 2 1.69 1.93 0.19 o -1 -9 2 6.37 6.97 0.69 o 0 -9 2 7.65 9.51 0.79 o 1 -9 2 4.03 4.42 0.15 o 2 -9 2 8.28 8.22 0.19 o 3 -9 2 2.32 2.84 0.10 o -5 -8 2 0.70 0.54 0.10 o -4 -8 2 1.86 2.58 0.28 o -3 -8 2 11.47 13.93 0.44 o -2 -8 2 0.81 0.95 0.14 o -1 -8 2 3.21 2.24 0.19 o 0 -8 2 5.89 6.25 0.45 o 1 -8 2 12.55 14.49 0.96 o 2 -8 2 9.72 9.84 0.23 o 3 -8 2 3.39 3.16 0.13 o 4 -8 2 1.89 1.87 0.10 o -5 -7 2 1.09 0.49 0.09 o -4 -7 2 14.58 13.59 0.27 o -3 -7 2 4.69 3.83 0.22 o -2 -7 2 13.06 11.81 0.28 o -1 -7 2 20.80 24.40 0.60 o 0 -7 2 23.01 21.07 1.05 o 1 -7 2 1.26 1.03 0.09 o 2 -7 2 3.84 3.30 0.15 o 3 -7 2 12.01 10.12 0.64 o 4 -7 2 2.60 2.37 0.26 o 5 -7 2 7.43 7.15 0.42 o -6 -6 2 4.50 4.18 0.19 o -5 -6 2 1.49 0.89 0.12 o -4 -6 2 19.07 22.21 1.25 o -3 -6 2 38.17 39.83 1.06 o -2 -6 2 92.58 88.79 1.44 o -1 -6 2 60.70 63.35 1.75 o 0 -6 2 30.10 36.01 1.24 o 1 -6 2 177.10 193.10 9.87 o 2 -6 2 64.96 69.24 3.83 o 3 -6 2 75.48 71.10 7.29 o 4 -6 2 26.80 25.36 2.06 o 5 -6 2 18.97 19.44 1.24 o -6 -5 2 5.31 6.12 0.25 o -5 -5 2 17.10 14.15 0.40 o -4 -5 2 138.59 129.40 5.96 o -3 -5 2 38.43 36.97 4.46 o -2 -5 2 5.92 22.76 17.61 o -1 -5 2 48.02 50.97 0.53 o 0 -5 2 101.21 111.54 3.40 o 1 -5 2 55.72 56.66 1.58 o 2 -5 2 3.31 2.43 0.11 o 3 -5 2 373.74 326.89 40.42 o 4 -5 2 31.03 27.78 2.95 o 5 -5 2 10.79 9.97 0.54 o 6 -5 2 1.09 0.77 0.09 o -7 -4 2 5.75 5.84 0.21 o -6 -4 2 15.02 16.11 0.41 o -5 -4 2 12.02 13.53 0.38 o -4 -4 2 13.12 16.76 0.41 o -3 -4 2 18.12 19.38 0.61 o -2 -4 2 262.13 263.28 22.07 o -1 -4 2 65.40 65.91 3.23 o 0 -4 2 320.22 330.32 8.16 o 1 -4 2 304.87 313.84 20.83 o 2 -4 2 77.15 79.77 13.18 o 3 -4 2 65.53 58.37 7.57 o 4 -4 2 41.89 37.67 2.96 o 5 -4 2 21.68 20.82 0.47 o 6 -4 2 5.88 4.29 0.20 o -7 -3 2 16.64 19.64 0.40 o -6 -3 2 0.35 0.23 0.09 o -5 -3 2 40.60 43.27 0.67 o -4 -3 2 116.29 126.60 1.04 o -3 -3 2 486.78 506.27 1.83 o -2 -3 2 768.78 796.05 89.06 o -1 -3 2 385.12 458.72 80.45 o 0 -3 2 346.73 363.59 5.85 o 1 -3 2 41.28 41.62 5.55 o 2 -3 2 382.56 341.15 52.75 o 3 -3 2 165.73 162.34 17.45 o 4 -3 2 81.68 74.77 0.85 o 5 -3 2 14.64 13.96 0.39 o 6 -3 2 30.80 31.35 0.54 o 7 -3 2 0.76 0.57 0.07 o -7 -2 2 3.34 3.30 0.19 o -6 -2 2 29.76 29.47 0.56 o -5 -2 2 73.83 82.64 0.90 o -4 -2 2 8.62 7.54 0.25 o -3 -2 2 68.28 84.98 0.69 o -2 -2 2 432.08 398.79 1.28 o -1 -2 2 3391.11 3180.70 470.37 o 0 -2 2 1331.53 1300.75 12.55 o 1 -2 2 577.64 573.73 88.77 o 2 -2 2 398.97 388.16 53.56 o 3 -2 2 79.44 68.15 0.68 o 4 -2 2 409.83 385.98 1.87 o 5 -2 2 40.69 41.97 0.67 o 6 -2 2 4.44 3.86 0.21 o 7 -2 2 2.50 2.29 0.13 o -7 -1 2 16.19 18.03 0.42 o -6 -1 2 14.60 16.75 0.43 o -5 -1 2 33.36 37.60 0.60 o -4 -1 2 5.25 13.45 0.31 o -3 -1 2 1260.45 1529.13 2.83 o -2 -1 2 2314.31 2434.94 3.02 o -1 -1 2 377.37 342.21 0.90 o 0 -1 2 383.75 366.57 14.27 o 1 -1 2 712.62 631.38 60.80 o 2 -1 2 58.95 49.81 0.47 o 3 -1 2 479.72 494.55 1.77 o 4 -1 2 1.59 1.48 0.14 o 5 -1 2 9.44 9.08 0.32 o 6 -1 2 32.60 32.60 0.58 o 7 -1 2 7.62 7.07 0.22 o -7 0 2 16.22 20.17 0.44 o -6 0 2 0.58 1.13 0.14 o -5 0 2 98.24 103.45 0.99 o -4 0 2 0.27 0.35 0.07 o -3 0 2 3.75 6.94 0.19 o -2 0 2 60.08 55.06 0.42 o -1 0 2 8.57 8.79 0.14 o 0 0 2 1541.71 1190.87 4.94 o 1 0 2 3.11 3.72 0.11 o 2 0 2 3.38 1.52 0.09 o 3 0 2 17.87 21.35 0.36 o 4 0 2 378.85 372.81 1.77 o 5 0 2 25.92 27.66 0.54 o 6 0 2 1.55 1.64 0.15 o 7 0 2 0.76 0.48 0.09 o -7 1 2 20.05 21.84 0.45 o -6 1 2 13.85 13.91 0.40 o -5 1 2 41.72 49.47 0.68 o -4 1 2 6.38 5.22 0.20 o -3 1 2 1250.77 1471.24 2.77 o -2 1 2 2402.19 2651.27 3.15 o -1 1 2 431.56 461.89 1.05 o 2 1 2 104.52 107.39 0.68 o 3 1 2 494.91 537.49 1.84 o 4 1 2 4.16 4.43 0.21 o 5 1 2 12.16 11.65 0.35 o 6 1 2 37.48 38.49 0.63 o 7 1 2 7.31 6.35 0.21 o -7 2 2 3.08 2.88 0.18 o -6 2 2 26.51 25.05 0.52 o -5 2 2 79.08 83.61 0.90 o -4 2 2 9.34 7.87 0.25 o -3 2 2 83.56 96.46 0.74 o -2 2 2 464.42 491.14 1.42 o 3 2 2 77.41 76.52 0.72 o 4 2 2 426.53 448.01 2.01 o 5 2 2 35.01 33.62 0.60 o 6 2 2 4.53 4.30 0.22 o 7 2 2 2.08 2.10 0.12 o -7 3 2 15.92 17.17 0.37 o -6 3 2 0.19 0.09 0.09 o -5 3 2 38.85 37.55 0.62 o -4 3 2 119.19 118.17 1.00 o -3 3 2 475.51 489.07 1.80 o 4 3 2 91.02 96.88 0.96 o 5 3 2 19.36 19.09 0.45 o 6 3 2 28.30 30.97 0.54 o 7 3 2 0.52 0.46 0.06 o -7 4 2 4.53 4.21 0.18 o -6 4 2 20.06 19.45 0.44 o -5 4 2 10.98 11.55 0.36 o -4 4 2 13.39 14.94 0.38 o 5 4 2 21.67 23.38 0.50 o 6 4 2 4.46 3.49 0.19 o -6 5 2 5.45 5.51 0.23 o -5 5 2 17.17 13.29 0.38 o 6 5 2 0.63 0.49 0.08 o -6 6 2 3.50 2.81 0.16 o -5 6 2 1.08 0.70 0.11 o 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