#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/97/2219736.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_2219736_Fobs loop_ _publ_author_name 'Lechner, Marie-Charlotte' 'Aubert, Emmanuel' 'Guichard, Gilles' 'Didierjean, Claude' _publ_section_title ; tert-Butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate ; _journal_coeditor_code WW2125 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2039 _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 100.013 _cell_angle_gamma 90.000 _cell_length_a 6.0710 _cell_length_b 9.3703 _cell_length_c 9.3002 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.7948 _[local]_cod_data_source_file ww2125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mcl68 in P 21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 49.90 _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 0 882.90 772.28 9.08 o 2 0 0 5.06 3.38 0.42 o 3 0 0 342.48 367.42 7.83 o 4 0 0 0.04 4.09 1.66 o 5 0 0 243.92 232.28 6.47 o 6 0 0 13.37 7.66 2.55 o 7 0 0 4.82 -0.18 2.08 o 1 1 0 1112.74 1092.28 9.50 o 2 1 0 4.43 4.63 0.30 o 3 1 0 119.67 115.43 1.96 o 4 1 0 31.47 29.50 1.13 o 5 1 0 69.43 73.83 1.84 o 6 1 0 15.79 16.97 1.31 o 7 1 0 10.01 3.86 1.78 o 0 2 0 1374.22 1362.13 19.35 o 1 2 0 537.52 541.84 4.57 o 2 2 0 270.49 278.57 2.91 o 3 2 0 292.94 317.15 4.21 o 4 2 0 67.22 65.64 1.48 o 5 2 0 223.70 225.16 3.92 o 6 2 0 31.75 40.06 1.66 o 7 2 0 6.57 13.12 2.14 o 1 3 0 527.33 508.13 6.05 o 2 3 0 19.64 16.80 0.47 o 3 3 0 120.15 113.95 1.72 o 4 3 0 132.10 135.79 2.61 o 5 3 0 165.31 170.38 3.20 o 6 3 0 31.67 29.14 1.60 o 7 3 0 7.24 9.14 1.78 o 0 4 0 380.86 413.83 9.91 o 1 4 0 149.28 154.95 2.49 o 2 4 0 10.82 8.13 0.42 o 3 4 0 51.97 54.30 1.25 o 4 4 0 111.55 114.18 2.55 o 5 4 0 49.74 50.21 1.66 o 6 4 0 11.21 10.92 1.48 o 7 4 0 4.59 2.73 1.48 o 1 5 0 100.73 87.83 1.42 o 2 5 0 27.63 26.77 0.77 o 3 5 0 122.44 124.51 2.55 o 4 5 0 58.77 51.87 1.60 o 5 5 0 8.72 13.77 1.25 o 6 5 0 65.78 69.50 2.26 o 1 6 0 81.50 84.33 1.60 o 2 6 0 108.33 103.20 1.60 o 3 6 0 61.34 55.07 1.42 o 4 6 0 9.09 14.54 1.42 o 5 6 0 47.02 39.11 1.90 o 6 6 0 6.36 7.30 1.72 o 1 7 0 21.37 20.42 0.89 o 2 7 0 189.85 192.28 3.38 o 3 7 0 80.49 81.66 2.43 o 4 7 0 113.65 106.59 3.15 o 5 7 0 12.40 15.43 1.54 o 6 7 0 22.25 22.49 2.67 o 0 8 0 70.70 84.57 2.37 o 1 8 0 4.01 3.80 0.71 o 2 8 0 110.95 115.90 2.26 o 3 8 0 127.06 117.39 4.39 o 4 8 0 58.05 54.30 2.08 o 5 8 0 2.87 4.69 2.26 o 1 9 0 24.49 24.27 0.95 o 2 9 0 13.76 11.16 0.83 o 3 9 0 55.85 54.90 2.97 o 4 9 0 1.69 3.38 1.96 o 0 10 0 19.44 20.95 1.90 o 1 10 0 43.73 46.88 1.36 o 2 10 0 86.99 81.48 2.97 o 3 10 0 15.84 16.80 1.48 o 1 11 0 31.20 32.23 1.54 o 2 11 0 48.80 66.35 3.32 o -7 0 1 0.12 2.37 2.37 o -6 0 1 497.47 540.35 11.75 o -5 0 1 0.72 4.63 1.13 o -4 0 1 38.75 36.44 1.54 o -3 0 1 79.84 68.90 1.60 o -2 0 1 200.76 189.97 3.03 o -1 0 1 2236.77 2102.07 25.22 o 1 0 1 1300.88 1230.44 15.19 o 2 0 1 260.13 265.76 3.98 o 3 0 1 59.74 61.48 1.84 o 4 0 1 1.54 4.27 1.19 o 5 0 1 55.85 50.27 2.37 o 6 0 1 0.08 -1.54 1.54 o 7 0 1 5.60 3.68 2.02 o -7 1 1 3.01 12.34 2.31 o -6 1 1 22.12 31.81 1.84 o -5 1 1 93.22 87.66 2.26 o -4 1 1 18.01 13.83 0.77 o -3 1 1 195.78 208.84 2.61 o -2 1 1 45.16 45.88 0.77 o -1 1 1 1802.21 1745.63 16.14 o 0 1 1 879.15 870.20 9.97 o 1 1 1 1820.70 1798.51 14.48 o 2 1 1 364.65 358.40 3.98 o 3 1 1 122.37 133.77 2.08 o 4 1 1 61.62 62.14 1.31 o 5 1 1 44.17 34.01 1.19 o 6 1 1 76.59 94.18 2.49 o 7 1 1 20.17 23.09 1.84 o -7 2 1 7.31 15.79 2.08 o -6 2 1 18.65 21.90 1.13 o -5 2 1 52.81 56.91 2.43 o -4 2 1 18.49 20.42 0.59 o -3 2 1 795.15 855.13 10.27 o -2 2 1 75.60 81.01 1.13 o -1 2 1 1073.63 1046.17 8.78 o 0 2 1 670.70 629.79 6.47 o 1 2 1 99.50 97.39 1.01 o 2 2 1 555.21 567.83 5.28 o 3 2 1 428.96 454.66 5.99 o 4 2 1 55.28 48.31 1.36 o 5 2 1 3.88 3.44 1.13 o 6 2 1 97.54 98.16 2.31 o 7 2 1 0.51 0.00 1.66 o -7 3 1 4.46 3.62 1.72 o -6 3 1 11.60 14.72 1.42 o -5 3 1 94.43 81.31 2.08 o -4 3 1 22.64 23.32 0.95 o -3 3 1 13.30 10.56 0.47 o -2 3 1 4.52 4.75 0.42 o -1 3 1 454.67 457.98 4.51 o 0 3 1 1617.23 1659.70 17.51 o 1 3 1 341.81 347.12 3.92 o 2 3 1 322.31 338.04 3.56 o 3 3 1 249.28 255.84 3.56 o 4 3 1 44.55 48.43 1.42 o 5 3 1 64.29 58.52 1.72 o 6 3 1 17.79 19.64 1.19 o 7 3 1 2.81 5.70 1.54 o -7 4 1 19.01 16.32 1.54 o -6 4 1 36.48 46.88 1.66 o -5 4 1 55.70 48.19 1.72 o -4 4 1 59.42 46.11 1.31 o -3 4 1 160.24 160.77 2.73 o -2 4 1 94.90 96.85 1.31 o -1 4 1 3.21 3.20 0.36 o 0 4 1 100.06 99.94 1.31 o 1 4 1 4.37 4.63 0.42 o 2 4 1 198.17 191.39 2.43 o 3 4 1 2.36 5.82 0.53 o 4 4 1 88.60 83.15 1.84 o 5 4 1 140.13 140.89 2.97 o 6 4 1 12.75 19.58 1.48 o -6 5 1 61.43 61.19 2.20 o -5 5 1 152.00 162.20 3.80 o -4 5 1 83.63 88.31 2.14 o -3 5 1 0.56 1.90 0.71 o -2 5 1 214.98 201.54 2.73 o -1 5 1 11.57 10.86 0.53 o 0 5 1 511.14 520.71 7.30 o 1 5 1 628.96 626.53 7.42 o 2 5 1 163.40 162.20 2.97 o 3 5 1 101.14 101.19 1.96 o 4 5 1 1.41 1.25 0.83 o 5 5 1 96.59 90.44 2.37 o 6 5 1 8.21 10.98 1.25 o -6 6 1 8.88 16.97 1.96 o -5 6 1 102.57 109.61 3.44 o -4 6 1 79.55 67.77 2.02 o -3 6 1 224.50 236.91 5.10 o -2 6 1 1.77 1.72 0.47 o -1 6 1 158.66 172.64 2.79 o 0 6 1 48.47 49.14 1.19 o 1 6 1 58.58 56.50 1.36 o 2 6 1 133.50 142.55 2.91 o 3 6 1 94.96 90.27 2.26 o 4 6 1 27.58 27.12 1.48 o 5 6 1 35.17 31.63 1.72 o 6 6 1 16.86 14.42 1.90 o -6 7 1 5.28 10.03 1.78 o -5 7 1 11.38 17.51 1.78 o -4 7 1 94.46 83.15 3.26 o -3 7 1 37.56 39.29 1.66 o -2 7 1 333.05 336.38 5.10 o -1 7 1 124.93 126.47 2.43 o 0 7 1 215.22 220.18 4.27 o 1 7 1 21.14 23.98 0.89 o 2 7 1 55.69 59.11 1.36 o 3 7 1 185.72 187.77 3.92 o 4 7 1 51.44 46.17 1.96 o 5 7 1 37.65 33.53 2.37 o -5 8 1 32.80 27.36 1.90 o -4 8 1 31.23 35.67 2.02 o -3 8 1 18.69 24.15 1.72 o -2 8 1 155.73 150.50 3.03 o -1 8 1 122.67 122.85 2.31 o 0 8 1 85.30 83.20 2.43 o 1 8 1 71.39 70.68 1.60 o 2 8 1 29.60 32.34 1.07 o 3 8 1 30.97 31.10 1.36 o 4 8 1 1.07 -1.36 1.36 o 5 8 1 6.59 19.35 2.49 o -4 9 1 7.87 11.39 1.42 o -3 9 1 62.77 71.22 2.31 o -2 9 1 37.86 39.94 1.48 o -1 9 1 0.51 0.42 0.77 o 0 9 1 37.66 32.94 1.36 o 1 9 1 162.31 158.87 4.15 o 2 9 1 66.15 60.95 1.72 o 3 9 1 53.83 46.77 1.96 o 4 9 1 16.23 16.02 1.72 o -3 10 1 12.02 16.32 1.36 o -2 10 1 2.97 9.08 1.25 o -1 10 1 15.26 10.50 0.95 o 0 10 1 99.93 110.39 2.61 o 1 10 1 8.44 6.94 1.01 o 2 10 1 45.02 48.37 2.37 o 3 10 1 69.38 75.49 2.97 o -2 11 1 2.49 -0.47 1.13 o -1 11 1 2.63 6.05 1.36 o 0 11 1 4.84 2.61 1.07 o 1 11 1 20.20 18.99 1.78 o 2 11 1 72.08 83.09 3.98 o -7 0 2 1.98 1.96 2.26 o -6 0 2 109.65 110.92 4.27 o -5 0 2 12.83 9.73 1.48 o -4 0 2 1.56 1.01 0.47 o -3 0 2 219.51 218.57 4.04 o -2 0 2 92.21 82.02 1.42 o -1 0 2 366.65 356.97 3.98 o 0 0 2 485.18 479.23 7.77 o 1 0 2 605.70 580.59 7.72 o 2 0 2 837.31 903.08 14.18 o 3 0 2 80.39 76.20 2.08 o 4 0 2 141.31 129.26 3.09 o 5 0 2 2.27 5.04 1.13 o 6 0 2 0.58 8.61 1.90 o 7 0 2 14.77 22.97 3.38 o -7 1 2 2.02 4.27 1.48 o -6 1 2 18.95 14.42 1.72 o -5 1 2 62.04 66.59 1.78 o -4 1 2 146.73 166.05 2.79 o -3 1 2 78.06 70.15 1.60 o -2 1 2 481.47 476.02 4.87 o -1 1 2 550.18 546.53 4.81 o 0 1 2 2489.63 2498.68 22.02 o 1 1 2 48.56 51.28 0.71 o 2 1 2 35.44 37.57 0.83 o 3 1 2 169.51 163.86 2.55 o 4 1 2 140.24 141.07 2.31 o 5 1 2 104.70 100.53 1.96 o 6 1 2 7.86 4.99 1.01 o 7 1 2 5.50 3.62 1.66 o -7 2 2 8.42 10.68 1.66 o -6 2 2 5.42 2.37 1.13 o -5 2 2 44.50 43.62 2.26 o -4 2 2 107.19 109.85 2.67 o -3 2 2 113.81 110.80 1.90 o -2 2 2 218.89 229.85 2.61 o -1 2 2 635.46 643.80 5.93 o 0 2 2 1845.33 1820.82 16.32 o 1 2 2 731.60 729.97 7.83 o 2 2 2 159.62 161.19 2.08 o 3 2 2 91.75 94.78 1.72 o 4 2 2 81.16 90.15 1.66 o 5 2 2 106.19 114.84 2.73 o 6 2 2 31.24 27.89 1.31 o 7 2 2 9.70 4.63 1.54 o -7 3 2 6.31 9.44 1.54 o -6 3 2 96.35 95.96 2.97 o -5 3 2 24.28 27.77 1.31 o -4 3 2 80.50 84.51 1.96 o -3 3 2 256.36 266.05 3.86 o -2 3 2 200.75 189.32 2.26 o -1 3 2 612.50 627.53 6.29 o 0 3 2 1085.34 1119.82 12.05 o 1 3 2 451.72 472.10 5.34 o 2 3 2 2.38 3.44 0.47 o 3 3 2 613.70 643.74 8.78 o 4 3 2 67.77 65.52 1.48 o 5 3 2 5.43 1.54 0.89 o 6 3 2 2.02 5.28 1.01 o -7 4 2 4.96 9.85 1.42 o -6 4 2 27.05 29.08 1.60 o -5 4 2 22.09 19.05 1.25 o -4 4 2 45.85 56.08 1.66 o -3 4 2 74.08 76.50 1.48 o -2 4 2 145.96 145.64 2.08 o -1 4 2 483.38 522.55 6.23 o 0 4 2 319.93 321.13 4.21 o 1 4 2 696.95 707.89 8.25 o 2 4 2 382.19 367.77 5.46 o 3 4 2 63.01 60.89 1.48 o 4 4 2 7.33 6.11 0.95 o 5 4 2 85.54 78.52 1.84 o 6 4 2 18.38 22.91 1.25 o -6 5 2 33.81 42.97 2.08 o -5 5 2 233.16 236.79 4.51 o -4 5 2 29.65 28.55 1.60 o -3 5 2 64.79 60.18 1.60 o -2 5 2 125.86 135.25 2.55 o -1 5 2 172.65 171.63 2.67 o 0 5 2 176.97 177.98 2.67 o 1 5 2 46.10 49.02 1.01 o 2 5 2 94.83 92.70 2.02 o 3 5 2 9.35 9.02 0.95 o 4 5 2 54.12 51.34 1.48 o 5 5 2 9.53 10.21 1.13 o 6 5 2 65.48 73.65 4.39 o -6 6 2 15.28 10.68 1.72 o -5 6 2 24.14 27.12 1.54 o -4 6 2 337.31 364.57 6.53 o -3 6 2 282.35 302.97 5.46 o -2 6 2 84.32 81.78 1.72 o -1 6 2 9.31 7.72 0.42 o 0 6 2 27.08 27.18 1.01 o 1 6 2 7.48 7.00 0.65 o 2 6 2 67.18 61.84 1.54 o 3 6 2 41.28 26.71 1.19 o 4 6 2 19.86 18.46 1.60 o 5 6 2 3.60 5.99 1.42 o 6 6 2 1.55 -0.83 1.96 o -6 7 2 7.18 0.36 1.96 o -5 7 2 2.08 4.51 1.42 o -4 7 2 1.35 0.18 1.13 o -3 7 2 261.04 257.92 6.11 o -2 7 2 235.17 233.83 4.09 o -1 7 2 84.16 83.98 1.48 o 0 7 2 32.13 35.01 1.13 o 1 7 2 71.00 63.20 1.36 o 2 7 2 18.98 18.22 0.89 o 3 7 2 12.48 16.97 0.95 o 4 7 2 55.95 45.93 2.37 o 5 7 2 27.01 23.03 2.02 o -5 8 2 8.16 12.46 1.96 o -4 8 2 24.89 38.52 2.14 o -3 8 2 51.84 50.86 1.96 o -2 8 2 4.20 7.95 1.01 o -1 8 2 40.19 36.26 1.19 o 0 8 2 78.71 70.98 1.84 o 1 8 2 75.22 75.37 1.66 o 2 8 2 98.99 93.00 1.96 o 3 8 2 5.42 5.40 1.19 o 4 8 2 23.89 26.88 2.14 o 5 8 2 29.23 47.00 3.26 o -4 9 2 14.55 16.50 1.42 o -3 9 2 46.52 45.52 1.66 o -2 9 2 8.54 9.26 1.42 o -1 9 2 18.09 18.46 1.07 o 0 9 2 5.40 6.35 1.01 o 1 9 2 64.30 71.33 2.02 o 2 9 2 110.86 111.45 3.03 o 3 9 2 2.28 2.49 1.19 o 4 9 2 0.47 8.61 2.02 o -3 10 2 13.68 14.84 1.25 o -2 10 2 45.70 37.45 1.78 o -1 10 2 5.28 6.05 1.01 o 0 10 2 3.96 5.82 1.13 o 1 10 2 102.90 109.61 3.44 o 2 10 2 54.62 60.53 2.61 o 3 10 2 64.06 57.86 2.79 o -2 11 2 10.08 10.21 1.07 o -1 11 2 8.99 8.37 1.19 o 0 11 2 24.47 20.42 1.36 o 1 11 2 39.69 36.02 2.08 o 2 11 2 1.02 7.24 1.48 o -6 0 3 4.94 3.74 1.90 o -5 0 3 188.06 175.19 4.04 o -4 0 3 45.17 47.48 2.20 o -3 0 3 198.14 198.81 3.38 o -2 0 3 160.98 158.81 2.20 o -1 0 3 0.39 1.36 0.36 o 0 0 3 926.28 942.73 14.72 o 1 0 3 238.58 259.41 4.27 o 2 0 3 7.19 9.55 1.13 o 3 0 3 289.45 278.22 5.28 o 4 0 3 14.84 12.88 1.25 o 5 0 3 27.03 21.78 1.78 o 6 0 3 0.12 -0.71 1.36 o -7 1 3 7.76 9.73 1.96 o -6 1 3 18.62 15.31 1.42 o -5 1 3 116.80 119.17 2.61 o -4 1 3 32.88 35.90 1.42 o -3 1 3 414.17 411.87 5.16 o -2 1 3 81.81 75.67 1.01 o -1 1 3 196.64 193.06 2.02 o 0 1 3 1079.72 1113.35 11.93 o 1 1 3 295.96 283.32 3.26 o 2 1 3 547.92 562.37 7.06 o 3 1 3 334.15 337.45 4.45 o 4 1 3 96.58 99.76 2.08 o 5 1 3 92.24 89.44 1.96 o 6 1 3 6.81 10.50 1.01 o -7 2 3 30.08 30.68 2.14 o -6 2 3 115.90 112.34 2.73 o -5 2 3 159.03 154.95 3.62 o -4 2 3 60.60 60.53 1.48 o -3 2 3 109.99 112.11 1.78 o -2 2 3 127.76 127.30 1.66 o -1 2 3 1086.43 1101.06 10.74 o 0 2 3 654.95 649.02 7.72 o 1 2 3 722.70 749.91 8.61 o 2 2 3 203.09 196.79 2.67 o 3 2 3 119.05 116.08 2.08 o 4 2 3 266.73 272.52 3.74 o 5 2 3 37.23 35.55 1.19 o 6 2 3 10.15 8.07 1.25 o -7 3 3 22.61 14.84 2.08 o -6 3 3 8.12 6.71 1.13 o -5 3 3 17.44 21.72 1.19 o -4 3 3 88.69 85.99 2.20 o -3 3 3 462.68 495.43 5.76 o -2 3 3 185.09 205.52 2.85 o -1 3 3 76.19 69.79 1.19 o 0 3 3 602.58 621.54 7.48 o 1 3 3 188.30 184.92 2.73 o 2 3 3 49.48 49.97 0.95 o 3 3 3 98.91 106.88 2.26 o 4 3 3 29.99 33.23 1.13 o 5 3 3 48.92 43.98 1.54 o 6 3 3 2.19 7.36 2.08 o -7 4 3 3.26 -2.31 2.31 o -6 4 3 29.28 30.62 1.66 o -5 4 3 76.43 61.01 1.60 o -4 4 3 150.22 155.13 3.80 o -3 4 3 17.45 17.33 0.71 o -2 4 3 238.85 235.73 3.32 o -1 4 3 1295.83 1421.54 17.86 o 0 4 3 523.66 557.74 6.77 o 1 4 3 47.78 43.68 1.13 o 2 4 3 163.27 156.68 2.49 o 3 4 3 24.97 18.81 0.83 o 4 4 3 54.35 49.73 1.42 o 5 4 3 5.87 2.49 1.25 o 6 4 3 25.39 25.82 2.08 o -6 5 3 6.45 7.48 1.72 o -5 5 3 95.56 99.35 2.61 o -4 5 3 10.23 9.08 1.54 o -3 5 3 46.11 33.41 1.13 o -2 5 3 71.52 82.49 1.48 o -1 5 3 18.72 20.59 0.65 o 0 5 3 120.80 117.98 1.84 o 1 5 3 24.29 23.44 0.59 o 2 5 3 69.39 62.85 1.42 o 3 5 3 5.02 2.49 0.83 o 4 5 3 91.67 70.44 2.14 o 5 5 3 6.43 8.61 1.31 o 6 5 3 41.63 50.92 3.38 o -6 6 3 21.72 21.13 1.78 o -5 6 3 70.44 63.62 2.02 o -4 6 3 25.33 29.02 1.72 o -3 6 3 11.06 7.30 0.89 o -2 6 3 180.24 190.44 3.15 o -1 6 3 132.81 129.08 2.20 o 0 6 3 12.98 12.82 0.65 o 1 6 3 23.78 26.17 0.77 o 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