#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/57/2225740.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_2225740_Fobs loop_ _publ_author_name 'Koyanagi, Takaoki' 'Edler, Kate L.' 'Parrott, II, Raleigh W.' 'Hitchcock, Shawn R.' 'Ferrence, Gregory M.' _publ_section_title ; (6R)-2-tert-Butyl-6-[(4R,5S)-3-isopropyl-4-methyl-5-phenyloxazolidin-2-yl]phenol ; _journal_coeditor_code ZL2268 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o898 _journal_page_last o899 _journal_volume 66 _journal_year 2010 _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 101.615 _cell_angle_gamma 90.000 _cell_length_a 9.5077 _cell_length_b 7.3257 _cell_length_c 14.9830 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file zl2268Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08mz346_0m in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.37 _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 2977.03 2931.13 38.42 o 2 0 0 4793.96 4854.65 61.69 o 3 0 0 175.98 162.71 4.90 o 4 0 0 257.38 260.88 3.23 o 5 0 0 142.66 134.12 1.80 o 6 0 0 34.52 31.28 0.63 o 7 0 0 104.46 98.04 1.84 o 8 0 0 388.66 392.06 6.00 o 9 0 0 41.69 38.55 1.13 o 10 0 0 50.43 51.11 1.38 o 11 0 0 7.79 8.72 1.59 o 12 0 0 27.89 29.46 1.19 o 1 1 0 5343.60 5281.23 74.00 o 2 1 0 2058.57 1978.57 17.84 o 3 1 0 664.33 674.15 7.78 o 4 1 0 372.72 408.22 4.95 o 5 1 0 29.13 25.54 0.46 o 6 1 0 188.26 189.75 2.16 o 7 1 0 134.41 134.60 1.50 o 8 1 0 52.20 48.27 0.86 o 9 1 0 40.63 43.33 0.85 o 10 1 0 30.24 27.61 0.72 o 11 1 0 21.16 18.67 0.73 o 12 1 0 16.84 20.46 0.74 o 0 2 0 1254.25 1261.38 14.83 o 1 2 0 2913.75 2957.51 27.45 o 2 2 0 6.87 7.17 0.32 o 3 2 0 266.24 263.66 2.51 o 4 2 0 343.06 363.19 3.43 o 5 2 0 617.76 611.94 5.68 o 6 2 0 4.51 2.98 0.21 o 7 2 0 32.30 33.80 0.67 o 8 2 0 164.67 155.98 1.98 o 9 2 0 35.06 35.95 0.78 o 10 2 0 38.53 38.49 0.86 o 11 2 0 92.20 96.22 1.55 o 1 3 0 268.62 237.37 2.09 o 2 3 0 233.34 250.84 2.22 o 3 3 0 777.64 810.57 6.83 o 4 3 0 360.39 384.67 3.65 o 5 3 0 20.80 20.47 0.42 o 6 3 0 15.97 16.32 0.42 o 7 3 0 30.93 34.96 0.64 o 8 3 0 143.55 132.48 1.74 o 9 3 0 100.24 102.11 1.49 o 10 3 0 16.90 17.24 0.63 o 11 3 0 65.43 69.61 1.46 o 0 4 0 689.62 741.51 10.82 o 1 4 0 177.14 190.02 1.75 o 2 4 0 327.04 339.76 2.99 o 3 4 0 305.82 313.33 2.79 o 4 4 0 180.70 175.49 1.68 o 5 4 0 49.88 50.78 0.74 o 6 4 0 9.46 9.08 0.36 o 7 4 0 47.92 47.89 0.79 o 8 4 0 53.17 53.74 0.88 o 9 4 0 29.28 28.36 0.67 o 10 4 0 41.78 41.56 1.07 o 1 5 0 275.09 311.93 2.80 o 2 5 0 71.98 71.75 0.83 o 3 5 0 11.93 9.95 0.31 o 4 5 0 1.42 1.95 0.37 o 5 5 0 65.73 60.00 0.87 o 6 5 0 67.04 66.03 0.95 o 7 5 0 52.39 48.17 1.03 o 8 5 0 8.24 8.05 0.46 o 9 5 0 17.26 14.89 0.88 o 10 5 0 14.92 15.71 0.96 o 0 6 0 25.22 25.48 0.67 o 1 6 0 81.35 77.18 0.92 o 2 6 0 72.88 70.50 0.87 o 3 6 0 155.18 153.06 1.57 o 4 6 0 47.58 48.04 0.78 o 5 6 0 7.87 8.13 0.52 o 6 6 0 64.31 59.04 1.81 o 7 6 0 7.94 8.22 0.58 o 8 6 0 7.61 7.83 1.13 o 9 6 0 5.61 5.24 0.78 o 1 7 0 58.16 56.95 0.96 o 2 7 0 181.98 184.54 2.18 o 3 7 0 41.88 42.12 0.77 o 4 7 0 46.56 49.43 1.14 o 5 7 0 22.24 23.30 0.83 o 6 7 0 2.32 2.18 0.45 o 7 7 0 31.26 33.34 1.05 o 8 7 0 8.80 7.92 1.47 o 0 8 0 46.61 48.70 1.47 o 1 8 0 72.02 75.12 1.33 o 2 8 0 7.90 6.58 1.15 o 3 8 0 24.04 25.46 2.76 o 4 8 0 3.43 2.51 0.62 o 5 8 0 7.98 7.23 1.17 o 6 8 0 10.54 11.56 1.92 o 1 9 0 61.42 68.47 1.57 o 2 9 0 74.43 76.00 2.10 o 3 9 0 30.89 24.78 2.04 o -12 0 1 1.26 1.27 0.74 o -11 0 1 16.43 16.66 0.88 o -10 0 1 62.94 62.52 2.95 o -9 0 1 134.99 130.89 2.45 o -8 0 1 56.14 61.88 1.42 o -7 0 1 260.07 229.85 8.54 o -6 0 1 17.85 13.16 0.41 o -5 0 1 40.15 51.79 1.16 o -4 0 1 38.70 32.45 0.56 o -3 0 1 2662.40 2733.78 55.44 o -2 0 1 2936.79 2905.07 34.41 o -1 0 1 688.06 672.43 8.07 o 0 0 1 1429.69 1310.55 26.38 o 1 0 1 2553.07 2430.95 30.98 o 2 0 1 30.12 32.87 2.05 o 3 0 1 35.46 34.93 0.56 o 4 0 1 5.52 7.68 0.30 o 5 0 1 0.37 0.53 0.16 o 6 0 1 52.12 60.05 0.99 o 7 0 1 16.41 16.21 0.57 o 8 0 1 97.24 87.27 1.79 o 9 0 1 11.44 11.72 0.71 o 10 0 1 0.61 0.63 0.44 o 11 0 1 6.95 7.57 0.69 o -12 1 1 17.73 18.43 0.71 o -11 1 1 6.04 6.20 0.45 o -10 1 1 2.93 2.78 0.35 o -9 1 1 80.02 77.74 1.20 o -8 1 1 530.90 513.53 5.43 o -7 1 1 456.78 442.27 4.67 o -6 1 1 307.10 314.13 3.05 o -5 1 1 1.28 2.51 0.34 o -4 1 1 702.14 743.47 7.22 o -3 1 1 1323.72 1299.71 15.27 o -2 1 1 4610.00 4561.44 42.14 o -1 1 1 1748.62 1648.41 15.11 o 0 1 1 1155.26 1123.29 11.58 o 1 1 1 1519.37 1474.74 14.44 o 2 1 1 892.48 933.85 7.80 o 3 1 1 81.28 79.86 0.85 o 4 1 1 369.47 383.89 5.11 o 5 1 1 317.28 331.58 3.17 o 6 1 1 6.04 6.81 0.26 o 7 1 1 37.07 36.30 0.61 o 8 1 1 89.59 84.54 1.24 o 9 1 1 18.06 18.45 0.58 o 10 1 1 18.05 20.39 0.65 o 11 1 1 25.96 24.92 0.75 o -11 2 1 32.26 31.43 0.82 o -10 2 1 46.56 48.29 0.95 o -9 2 1 6.71 6.05 0.39 o -8 2 1 0.92 0.88 0.26 o -7 2 1 65.39 61.04 0.85 o -6 2 1 30.55 30.82 0.53 o -5 2 1 171.73 191.98 1.94 o -4 2 1 1778.79 1879.70 21.29 o -3 2 1 265.23 282.27 2.67 o -2 2 1 619.76 619.73 6.39 o -1 2 1 351.67 352.90 3.78 o 0 2 1 2173.14 2086.37 21.28 o 1 2 1 2322.18 2308.60 19.24 o 2 2 1 201.51 214.93 1.89 o 3 2 1 78.88 96.29 0.94 o 4 2 1 1005.52 1100.10 9.99 o 5 2 1 526.37 535.25 5.01 o 6 2 1 119.96 125.14 1.96 o 7 2 1 142.79 136.47 1.54 o 8 2 1 114.72 113.38 1.38 o 9 2 1 27.35 28.06 0.72 o 10 2 1 23.25 20.26 0.67 o 11 2 1 29.78 31.71 0.84 o -11 3 1 21.09 24.64 1.15 o -10 3 1 0.26 0.16 0.30 o -9 3 1 8.65 9.61 0.46 o -8 3 1 115.57 116.41 1.42 o -7 3 1 187.75 184.74 1.99 o -6 3 1 196.02 196.93 2.05 o -5 3 1 174.57 176.25 1.83 o -4 3 1 10.08 12.81 0.33 o -3 3 1 5.48 4.74 0.21 o -2 3 1 948.25 1045.84 8.74 o -1 3 1 171.27 163.57 1.49 o 0 3 1 45.02 54.04 0.60 o 1 3 1 2.52 3.19 0.18 o 2 3 1 47.41 47.26 0.55 o 3 3 1 73.76 79.41 0.83 o 4 3 1 184.90 198.45 1.83 o 5 3 1 47.19 49.02 0.70 o 6 3 1 10.85 9.89 0.35 o 7 3 1 143.60 134.06 1.71 o 8 3 1 0.36 0.52 0.26 o 9 3 1 36.65 36.91 0.75 o 10 3 1 45.06 47.76 1.21 o 11 3 1 10.84 10.47 0.67 o -11 4 1 3.27 3.18 0.80 o -10 4 1 38.08 38.50 1.04 o -9 4 1 76.36 85.91 1.21 o -8 4 1 29.45 29.06 0.63 o -7 4 1 46.83 47.36 0.77 o -6 4 1 8.82 8.73 0.34 o -5 4 1 192.09 199.94 2.08 o -4 4 1 181.54 202.87 1.90 o -3 4 1 91.82 108.32 1.10 o -2 4 1 332.08 336.67 2.96 o -1 4 1 35.20 38.98 0.51 o 0 4 1 691.95 793.83 7.33 o 1 4 1 128.40 114.92 1.27 o 2 4 1 507.83 514.25 4.43 o 3 4 1 34.93 34.15 0.49 o 4 4 1 421.46 433.27 3.80 o 5 4 1 1.84 3.71 0.25 o 6 4 1 18.28 17.47 0.47 o 7 4 1 65.12 66.74 1.07 o 8 4 1 42.06 45.07 0.81 o 9 4 1 15.23 16.01 0.62 o 10 4 1 23.70 24.01 1.10 o -10 5 1 3.31 3.63 0.67 o -9 5 1 3.53 3.08 0.47 o -8 5 1 15.21 13.84 0.58 o -7 5 1 8.03 8.63 0.39 o -6 5 1 97.23 91.51 1.18 o -5 5 1 10.18 13.67 0.42 o -4 5 1 263.49 276.36 2.55 o -3 5 1 49.09 46.29 0.62 o -2 5 1 7.80 9.45 0.29 o -1 5 1 228.67 243.56 2.24 o 0 5 1 96.90 102.89 1.08 o 1 5 1 6.13 8.24 0.32 o 2 5 1 141.95 145.78 1.45 o 3 5 1 80.49 76.12 0.88 o 4 5 1 93.36 100.21 1.09 o 5 5 1 20.81 24.26 0.54 o 6 5 1 36.86 31.52 0.64 o 7 5 1 14.81 13.49 0.54 o 8 5 1 17.04 16.37 1.03 o 9 5 1 8.45 8.75 0.52 o 10 5 1 36.54 38.25 1.47 o -9 6 1 1.65 2.10 0.88 o -8 6 1 12.70 13.13 0.71 o -7 6 1 16.64 16.91 0.75 o -6 6 1 39.80 41.13 0.88 o -5 6 1 34.97 32.16 0.76 o -4 6 1 119.59 129.60 1.76 o -3 6 1 95.78 91.03 1.05 o -2 6 1 44.64 44.46 0.65 o -1 6 1 201.49 212.19 2.04 o 0 6 1 14.32 13.47 0.39 o 1 6 1 131.76 120.63 1.43 o 2 6 1 112.19 113.56 1.23 o 3 6 1 33.58 29.66 0.53 o 4 6 1 111.11 111.95 1.36 o 5 6 1 26.79 26.63 0.67 o 6 6 1 7.35 6.91 0.43 o 7 6 1 18.12 19.20 0.79 o 8 6 1 13.70 12.49 1.05 o 9 6 1 3.20 2.22 0.56 o -8 7 1 26.60 24.41 1.46 o -7 7 1 27.60 29.28 1.06 o -6 7 1 28.20 29.11 0.94 o -5 7 1 30.89 36.06 0.85 o -4 7 1 1.22 1.33 0.33 o -3 7 1 43.92 44.52 0.80 o -2 7 1 76.69 77.74 1.28 o -1 7 1 391.01 383.52 3.93 o 0 7 1 96.87 99.84 1.32 o 1 7 1 64.71 67.70 1.01 o 2 7 1 15.62 13.45 0.42 o 3 7 1 18.24 18.21 0.59 o 4 7 1 18.77 19.17 1.03 o 5 7 1 3.00 2.58 0.53 o 6 7 1 0.41 0.85 0.43 o 7 7 1 23.24 23.17 1.65 o 8 7 1 0.88 1.40 0.57 o -6 8 1 59.22 62.79 1.47 o -5 8 1 10.36 9.75 0.97 o -4 8 1 3.77 2.61 0.54 o -3 8 1 29.87 31.03 0.83 o -2 8 1 26.19 23.22 0.94 o -1 8 1 36.83 36.20 0.90 o 0 8 1 32.88 33.45 0.87 o 1 8 1 67.46 66.95 2.19 o 2 8 1 12.48 9.44 1.40 o 3 8 1 19.02 19.51 2.24 o 4 8 1 53.33 57.99 1.75 o 5 8 1 20.28 24.26 3.44 o 6 8 1 32.96 35.11 4.04 o -3 9 1 17.59 13.81 1.66 o -2 9 1 22.62 23.41 1.21 o -1 9 1 32.96 34.16 1.39 o 0 9 1 79.01 77.84 1.71 o 1 9 1 4.01 1.41 1.84 o 2 9 1 30.69 30.07 2.53 o 3 9 1 50.95 51.83 3.05 o -12 0 2 1.86 0.95 0.53 o -11 0 2 0.51 0.13 0.42 o -10 0 2 44.95 45.06 1.28 o -9 0 2 74.60 74.55 1.65 o -8 0 2 861.83 798.08 11.56 o -7 0 2 170.65 161.48 2.71 o -6 0 2 25.37 26.03 0.55 o -5 0 2 180.10 175.54 2.28 o -4 0 2 108.04 104.38 1.63 o -3 0 2 954.31 978.79 15.92 o -2 0 2 2363.55 2324.36 31.46 o -1 0 2 16.67 15.65 0.30 o 0 0 2 306.48 300.54 6.12 o 1 0 2 1176.34 1113.56 13.18 o 2 0 2 1497.96 1428.13 22.09 o 3 0 2 8.99 11.65 0.47 o 4 0 2 679.37 728.09 8.69 o 5 0 2 672.88 727.82 8.73 o 6 0 2 405.06 382.19 9.46 o 7 0 2 40.19 40.29 0.81 o 8 0 2 242.22 225.64 3.72 o 9 0 2 3.91 3.42 0.49 o 10 0 2 73.29 70.65 1.70 o 11 0 2 24.09 25.28 1.06 o -12 1 2 18.06 18.78 0.70 o -11 1 2 0.41 0.15 0.32 o -10 1 2 22.26 22.70 0.65 o -9 1 2 94.45 88.82 1.31 o -8 1 2 140.38 139.07 1.76 o -7 1 2 291.57 273.50 2.73 o -6 1 2 239.88 239.35 2.38 o -5 1 2 365.78 387.75 3.66 o -4 1 2 154.54 161.58 1.81 o -3 1 2 1593.88 1590.16 14.28 o -2 1 2 3954.33 3781.15 31.57 o -1 1 2 312.04 296.56 2.81 o 0 1 2 8349.20 8081.20 176.64 o 1 1 2 165.63 159.13 1.53 o 2 1 2 507.75 498.26 4.21 o 3 1 2 421.96 418.80 3.78 o 4 1 2 93.46 107.01 1.04 o 5 1 2 235.11 240.02 2.37 o 6 1 2 101.05 103.35 1.19 o 7 1 2 94.22 97.16 1.17 o 8 1 2 92.43 89.27 1.29 o 9 1 2 14.84 13.79 0.54 o 10 1 2 22.95 23.49 0.69 o 11 1 2 25.52 28.91 1.16 o -12 2 2 9.91 10.70 0.64 o -11 2 2 40.52 41.06 0.92 o -10 2 2 6.29 6.51 0.43 o -9 2 2 67.39 65.57 1.08 o -8 2 2 5.60 5.02 0.45 o -7 2 2 51.00 51.55 0.76 o -6 2 2 739.00 752.29 6.95 o -5 2 2 45.22 42.83 0.67 o -4 2 2 3078.96 3207.25 31.34 o -3 2 2 919.73 977.47 8.19 o -2 2 2 1376.68 1383.18 13.96 o -1 2 2 304.23 307.08 2.86 o 0 2 2 3347.29 3327.50 34.74 o 1 2 2 206.42 230.70 2.01 o 2 2 2 135.77 129.34 1.22 o 3 2 2 636.67 716.76 6.68 o 4 2 2 377.63 410.61 3.63 o 5 2 2 178.66 189.66 1.94 o 6 2 2 21.12 20.10 0.45 o 7 2 2 68.91 69.03 0.94 o 8 2 2 204.94 205.48 2.22 o 9 2 2 81.58 76.99 1.23 o 10 2 2 15.03 15.96 0.61 o 11 2 2 12.55 12.56 0.90 o -11 3 2 6.92 8.26 0.51 o -10 3 2 37.80 37.41 0.85 o -9 3 2 0.91 0.36 0.27 o -8 3 2 55.75 58.40 0.88 o -7 3 2 6.26 6.51 0.31 o -6 3 2 107.55 106.04 1.24 o -5 3 2 360.51 387.88 3.72 o -4 3 2 199.17 220.74 2.19 o -3 3 2 391.77 426.91 4.08 o -2 3 2 528.88 547.68 4.65 o -1 3 2 168.34 186.09 1.84 o 0 3 2 125.14 122.65 1.44 o 1 3 2 1667.87 1765.45 16.30 o 2 3 2 160.20 166.63 1.53 o 3 3 2 94.47 85.30 0.88 o 4 3 2 31.82 32.85 0.61 o 5 3 2 32.10 31.31 0.59 o 6 3 2 77.91 75.75 0.99 o 7 3 2 40.19 37.49 0.68 o 8 3 2 251.19 255.07 2.69 o 9 3 2 219.99 229.69 3.65 o 10 3 2 11.12 12.03 0.66 o 11 3 2 7.72 8.17 0.62 o -11 4 2 11.56 11.29 0.70 o -10 4 2 28.50 25.30 0.88 o -9 4 2 7.76 9.78 0.43 o -8 4 2 35.95 40.90 0.74 o -7 4 2 39.39 33.55 0.64 o -6 4 2 38.21 37.30 0.64 o -5 4 2 55.84 50.28 0.73 o -4 4 2 21.05 21.68 0.39 o -3 4 2 34.81 38.77 0.56 o -2 4 2 34.95 32.20 0.48 o -1 4 2 315.85 340.64 2.99 o 0 4 2 257.26 263.10 2.36 o 1 4 2 178.75 162.42 1.82 o 2 4 2 63.80 71.76 0.79 o 3 4 2 337.71 331.71 2.95 o 4 4 2 38.36 33.08 0.50 o 5 4 2 42.86 40.92 0.66 o 6 4 2 159.84 154.28 1.90 o 7 4 2 43.32 48.34 0.93 o 8 4 2 101.37 101.91 1.52 o 9 4 2 74.70 75.95 1.30 o 10 4 2 25.38 28.66 1.12 o -10 5 2 0.40 -0.13 0.65 o -9 5 2 27.59 28.97 1.00 o -8 5 2 0.59 -0.32 0.32 o -7 5 2 32.82 31.67 0.76 o -6 5 2 146.42 134.49 1.82 o -5 5 2 145.67 134.37 1.54 o -4 5 2 140.82 145.99 1.61 o -3 5 2 320.57 309.84 3.11 o -2 5 2 181.20 190.62 1.81 o -1 5 2 45.72 41.62 0.57 o 0 5 2 31.18 28.28 0.50 o 1 5 2 37.87 39.88 0.56 o 2 5 2 4.20 5.88 0.24 o 3 5 2 13.40 13.48 0.35 o 4 5 2 16.02 17.44 0.39 o 5 5 2 162.01 159.20 2.01 o 6 5 2 18.01 16.49 0.64 o 7 5 2 66.53 62.83 1.11 o 8 5 2 40.33 42.99 0.94 o 9 5 2 40.93 43.09 0.99 o -9 6 2 14.10 11.38 0.84 o -8 6 2 5.81 4.73 0.45 o -7 6 2 19.00 19.58 0.66 o -6 6 2 3.91 5.18 0.42 o -5 6 2 10.74 11.63 0.51 o -4 6 2 41.38 38.53 0.82 o -3 6 2 83.35 78.75 1.23 o -2 6 2 137.49 139.38 1.63 o -1 6 2 17.35 18.74 0.48 o 0 6 2 4.46 6.91 0.33 o 1 6 2 1.87 2.27 0.24 o 2 6 2 3.26 3.48 0.24 o 3 6 2 64.05 63.51 0.83 o 4 6 2 58.98 57.77 1.00 o 5 6 2 30.34 33.39 0.76 o 6 6 2 41.66 41.87 0.98 o 7 6 2 48.14 50.53 1.11 o 8 6 2 17.94 19.85 0.72 o 9 6 2 22.68 23.18 0.98 o -8 7 2 55.45 59.56 1.42 o -7 7 2 21.57 25.13 0.91 o -6 7 2 3.12 3.58 0.41 o -5 7 2 1.30 1.46 0.43 o -4 7 2 10.77 11.80 0.54 o -3 7 2 34.01 35.28 0.72 o -2 7 2 16.50 14.53 0.50 o -1 7 2 89.59 93.25 1.42 o 0 7 2 103.72 106.76 1.39 o 1 7 2 37.87 38.39 0.81 o 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