#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/93/2209330.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_2209330_Fobs loop_ _publ_author_name 'Wu, Jie-Hua' 'Zhang, Chun-Tao' 'Zhou, Li-Na' 'Wang, Jing-Kang' _publ_section_title ; (1R,5R,6R)-Ethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate ; _journal_coeditor_code TK2033 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2331 _journal_page_last o2332 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.256 _cell_angle_gamma 90.000 _cell_length_a 14.1854 _cell_length_b 5.2973 _cell_length_c 18.6609 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file tk2033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.95 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3 0 0 13535.07 14048.56 420.37 o 4 0 0 558.66 510.81 8.56 o 5 0 0 675.31 639.99 11.87 o 6 0 0 2640.59 2479.36 51.18 o 7 0 0 5984.51 6610.80 172.25 o 8 0 0 337.57 421.09 8.59 o 9 0 0 277.90 247.68 6.08 o 10 0 0 523.96 575.35 11.65 o 11 0 0 0.98 2.91 1.90 o 12 0 0 275.26 328.49 9.10 o 13 0 0 50.69 42.57 3.27 o 14 0 0 29.21 41.20 11.17 o 15 0 0 7.40 3.53 2.12 o 16 0 0 9.78 6.92 2.74 o 1 1 0 286.15 273.96 2.43 o 2 1 0 1142.01 1099.27 14.53 o 4 1 0 1476.72 1435.29 18.63 o 5 1 0 665.63 683.46 10.41 o 6 1 0 1117.12 1330.62 18.10 o 7 1 0 0.61 0.00 0.73 o 8 1 0 7.30 7.33 1.38 o 9 1 0 53.37 49.52 2.32 o 10 1 0 32.89 25.64 1.79 o 11 1 0 12.64 11.81 1.54 o 12 1 0 10.91 7.44 1.44 o 13 1 0 238.22 237.44 4.77 o 14 1 0 4.41 2.47 1.42 o 15 1 0 21.47 20.16 2.91 o 16 1 0 1.63 0.92 1.26 o 0 2 0 508.07 401.46 4.33 o 1 2 0 383.06 408.56 3.83 o 2 2 0 15.12 9.40 0.59 o 3 2 0 81.27 85.98 1.72 o 4 2 0 5.49 5.70 0.81 o 5 2 0 0.03 0.00 0.60 o 6 2 0 1.63 0.40 0.73 o 7 2 0 166.26 173.91 4.04 o 8 2 0 79.39 74.59 2.01 o 9 2 0 173.86 176.76 4.04 o 10 2 0 83.99 91.16 3.80 o 11 2 0 0.31 0.00 1.28 o 12 2 0 24.91 28.27 2.03 o 13 2 0 5.94 6.50 1.62 o 14 2 0 2.33 2.05 1.53 o 15 2 0 7.74 8.04 2.55 o 16 2 0 4.70 4.83 1.56 o 1 3 0 2.26 1.28 0.43 o 2 3 0 0.80 2.24 0.64 o 3 3 0 27.33 42.18 1.01 o 4 3 0 102.55 101.91 2.35 o 5 3 0 61.60 64.23 1.37 o 6 3 0 69.76 71.95 3.22 o 7 3 0 160.91 137.88 5.22 o 8 3 0 0.48 1.09 1.31 o 9 3 0 2.51 4.93 1.42 o 10 3 0 166.29 161.56 6.68 o 11 3 0 33.41 42.75 7.66 o 12 3 0 19.10 16.96 2.86 o 13 3 0 0.12 0.66 1.51 o 14 3 0 0.04 0.00 1.75 o 0 4 0 4.75 5.43 0.79 o 1 4 0 0.12 0.78 0.58 o 2 4 0 111.55 114.93 2.28 o 3 4 0 187.53 190.24 3.34 o 4 4 0 7.05 8.24 0.93 o 5 4 0 28.11 30.17 1.32 o 6 4 0 62.04 69.66 1.82 o 7 4 0 0.65 0.29 0.66 o 8 4 0 4.87 4.18 1.08 o 9 4 0 35.01 35.03 1.62 o 10 4 0 0.66 0.52 0.84 o 11 4 0 0.87 0.01 0.76 o 12 4 0 20.73 14.39 2.46 o 13 4 0 16.25 17.03 2.50 o 1 5 0 22.41 26.88 1.88 o 2 5 0 31.52 29.92 1.82 o 3 5 0 26.31 33.47 1.61 o 4 5 0 8.97 9.11 1.08 o 5 5 0 0.26 0.15 0.99 o 6 5 0 0.45 1.17 1.09 o 7 5 0 3.34 2.08 1.37 o 8 5 0 3.51 2.92 1.15 o 9 5 0 6.73 4.78 1.63 o 10 5 0 26.59 30.55 2.17 o 0 6 0 13.79 10.44 4.96 o 1 6 0 21.53 26.24 4.52 o 2 6 0 61.87 79.57 5.59 o 3 6 0 61.29 71.51 6.16 o 4 6 0 19.74 22.58 3.09 o 5 6 0 15.80 17.85 2.08 o -16 1 1 2.55 0.00 1.23 o -15 1 1 0.04 0.00 1.09 o -14 1 1 58.12 71.47 4.01 o -13 1 1 22.95 19.64 1.81 o -12 1 1 25.16 20.42 1.86 o -11 1 1 0.78 0.23 0.94 o -10 1 1 17.67 14.84 1.33 o -8 1 1 1182.13 1208.61 20.86 o -7 1 1 80.73 97.11 1.61 o -6 1 1 103.28 85.15 1.74 o -5 1 1 274.72 305.03 3.66 o -4 1 1 114.00 117.40 1.73 o -3 1 1 639.06 542.94 5.92 o -2 1 1 1656.98 1362.81 16.09 o -1 1 1 4911.44 4531.93 67.59 o 0 1 1 7003.92 6623.83 83.98 o 1 1 1 209.28 194.84 2.95 o 2 1 1 618.29 524.87 6.99 o 3 1 1 163.65 136.83 2.30 o 4 1 1 463.66 450.01 7.21 o 5 1 1 35.20 27.06 1.32 o 6 1 1 491.42 568.31 7.53 o 7 1 1 139.16 137.15 3.44 o 8 1 1 21.43 24.01 1.73 o 10 1 1 8.08 7.74 1.48 o 11 1 1 1.03 1.13 1.07 o 12 1 1 115.98 148.40 4.76 o 13 1 1 90.69 69.05 2.94 o 14 1 1 2.54 2.29 1.60 o 15 1 1 7.19 8.86 1.84 o 16 1 1 0.05 0.28 1.46 o -16 2 1 0.86 2.78 1.56 o -15 2 1 0.41 1.02 1.21 o -14 2 1 4.86 4.39 1.15 o -13 2 1 19.03 14.85 1.87 o -12 2 1 2.33 2.34 1.19 o -11 2 1 3.16 4.92 1.69 o -10 2 1 37.85 43.92 4.99 o -9 2 1 0.69 1.91 1.08 o -8 2 1 66.42 65.88 2.58 o -7 2 1 15.67 11.69 1.14 o -6 2 1 701.61 750.32 12.35 o -5 2 1 3.65 3.14 0.74 o -4 2 1 70.86 79.09 1.20 o -3 2 1 51.58 44.46 0.91 o -2 2 1 75.68 74.70 1.12 o -1 2 1 24.53 18.74 0.64 o 1 2 1 1393.19 1394.58 24.31 o 2 2 1 778.43 800.16 12.80 o 3 2 1 1691.91 1605.14 20.57 o 4 2 1 15.05 10.75 1.00 o 5 2 1 3.36 3.75 0.95 o 6 2 1 438.98 446.90 7.71 o 7 2 1 100.48 106.06 2.10 o 8 2 1 44.67 53.43 2.00 o 9 2 1 181.70 196.87 4.01 o 10 2 1 426.23 433.71 7.35 o 11 2 1 39.08 45.87 2.74 o 12 2 1 1.79 2.28 1.31 o 13 2 1 23.57 27.67 1.98 o 14 2 1 11.95 11.45 2.29 o 15 2 1 2.62 3.27 1.78 o -15 3 1 5.30 5.82 2.00 o -14 3 1 36.53 40.88 2.66 o -13 3 1 37.90 41.17 3.42 o -12 3 1 24.57 32.10 2.19 o -11 3 1 113.72 126.99 3.22 o -10 3 1 226.27 220.21 5.40 o -9 3 1 126.43 111.85 6.77 o -8 3 1 108.71 103.87 4.52 o -7 3 1 124.11 130.85 2.23 o -6 3 1 53.77 60.09 1.80 o -5 3 1 45.74 44.93 1.16 o -4 3 1 82.43 100.28 1.73 o -3 3 1 34.51 35.07 1.47 o -2 3 1 7.01 8.90 0.55 o -1 3 1 9.65 11.84 0.70 o 0 3 1 18.01 27.23 0.77 o 1 3 1 14.29 14.95 1.09 o 2 3 1 860.27 941.26 10.71 o 3 3 1 480.78 519.50 7.00 o 4 3 1 209.37 213.62 5.11 o 5 3 1 457.20 469.56 8.85 o 6 3 1 258.96 257.86 7.19 o 7 3 1 55.66 57.26 2.94 o 8 3 1 47.53 40.21 2.20 o 9 3 1 70.12 66.51 2.37 o 10 3 1 39.12 37.08 3.61 o 11 3 1 30.74 34.67 2.28 o 12 3 1 96.07 93.36 3.25 o 13 3 1 33.51 42.31 3.21 o 14 3 1 0.82 0.06 1.41 o -13 4 1 2.85 1.89 1.30 o -12 4 1 10.02 10.12 1.67 o -11 4 1 20.84 20.83 2.08 o -10 4 1 39.80 37.70 1.60 o -9 4 1 0.72 0.19 0.72 o -8 4 1 75.70 80.20 2.08 o -7 4 1 100.21 105.33 2.66 o -6 4 1 56.56 59.39 1.89 o -5 4 1 54.07 54.85 1.45 o -4 4 1 90.80 93.54 2.20 o -3 4 1 164.92 187.41 4.35 o -2 4 1 17.59 21.39 0.99 o -1 4 1 119.83 141.26 2.50 o 0 4 1 259.17 295.20 4.70 o 1 4 1 160.67 188.31 2.74 o 2 4 1 2.11 3.21 0.73 o 3 4 1 0.59 0.00 0.68 o 4 4 1 3.12 2.67 0.86 o 5 4 1 5.64 5.86 1.01 o 6 4 1 32.64 36.96 3.42 o 7 4 1 0.29 0.61 0.78 o 8 4 1 106.36 114.35 5.67 o 9 4 1 33.71 31.23 1.63 o 10 4 1 5.96 5.96 1.16 o 11 4 1 0.00 1.03 1.14 o 12 4 1 10.67 5.78 1.18 o 13 4 1 0.63 1.55 1.47 o -10 5 1 0.24 0.29 1.14 o -9 5 1 0.08 0.00 1.11 o -8 5 1 16.12 18.68 1.78 o -7 5 1 49.75 49.39 1.68 o -6 5 1 133.71 150.09 3.69 o -5 5 1 51.86 54.31 1.76 o -4 5 1 19.83 14.17 3.65 o -3 5 1 74.67 86.16 3.62 o -2 5 1 15.13 13.85 1.38 o -1 5 1 7.69 4.80 1.27 o 0 5 1 42.99 46.77 1.75 o 1 5 1 2.56 4.28 1.32 o 2 5 1 116.60 133.00 3.32 o 3 5 1 66.01 71.04 2.91 o 4 5 1 0.59 0.44 0.69 o 5 5 1 7.23 8.17 1.16 o 6 5 1 15.60 17.40 1.45 o 7 5 1 7.92 6.63 1.40 o 8 5 1 0.47 0.69 1.03 o 9 5 1 2.58 0.37 1.13 o 10 5 1 28.23 24.49 2.62 o -6 6 1 15.35 17.08 2.28 o -5 6 1 18.48 20.29 2.08 o -4 6 1 5.07 3.96 1.40 o -3 6 1 0.15 0.00 1.24 o -2 6 1 1.88 0.96 2.13 o -1 6 1 23.43 21.15 3.01 o 0 6 1 16.78 14.68 2.05 o 1 6 1 0.67 0.00 1.49 o 2 6 1 9.16 8.39 1.96 o 3 6 1 10.14 5.45 1.43 o 4 6 1 1.69 1.92 1.07 o 5 6 1 0.11 0.00 0.96 o -17 0 2 0.92 0.00 1.61 o -16 0 2 8.44 6.87 2.78 o -15 0 2 13.90 12.87 3.17 o -14 0 2 231.22 196.74 11.11 o -13 0 2 80.21 85.55 3.41 o -12 0 2 46.11 55.10 3.46 o -11 0 2 113.66 110.13 3.09 o -10 0 2 77.40 80.89 2.67 o -8 0 2 0.32 0.78 0.74 o -7 0 2 3421.71 3770.41 68.75 o -6 0 2 984.85 1131.56 16.35 o -5 0 2 438.06 449.97 6.19 o -4 0 2 2259.64 2132.22 32.36 o -3 0 2 58.43 57.48 1.09 o -2 0 2 474.14 400.26 10.84 o 2 0 2 1204.32 1005.70 16.14 o 3 0 2 120.47 99.76 2.20 o 4 0 2 615.41 469.94 8.23 o 5 0 2 6087.60 6668.78 171.24 o 6 0 2 1248.26 1311.73 26.28 o 7 0 2 749.94 842.41 16.17 o 8 0 2 950.49 976.46 19.54 o 9 0 2 43.41 50.17 2.55 o 10 0 2 36.35 38.17 2.53 o 11 0 2 339.12 333.62 9.17 o 12 0 2 218.69 217.36 7.33 o 13 0 2 256.66 246.35 8.50 o 14 0 2 86.91 90.43 4.63 o 15 0 2 18.29 14.10 2.87 o 16 0 2 0.04 0.04 2.02 o -16 1 2 7.85 9.82 1.51 o -15 1 2 0.02 0.64 1.01 o -14 1 2 68.87 66.67 3.94 o -13 1 2 42.71 44.92 1.83 o -12 1 2 6.64 8.49 1.35 o -11 1 2 172.90 190.71 3.76 o -10 1 2 5.25 7.20 1.25 o -9 1 2 126.31 127.48 2.38 o -8 1 2 622.36 576.73 11.69 o -7 1 2 124.75 122.67 4.09 o -6 1 2 70.68 70.17 2.08 o -5 1 2 437.58 461.62 7.10 o -4 1 2 251.00 249.95 2.87 o -3 1 2 3354.62 3334.64 48.42 o -2 1 2 181.40 128.21 2.26 o -1 1 2 5655.05 5504.20 79.48 o 0 1 2 7035.85 6497.81 416.77 o 1 1 2 211.53 223.58 3.49 o 2 1 2 54.44 57.68 1.43 o 3 1 2 41.55 39.43 1.25 o 4 1 2 378.08 377.59 4.81 o 5 1 2 56.25 52.15 1.32 o 6 1 2 33.80 30.65 1.16 o 7 1 2 11.47 16.92 1.22 o 8 1 2 92.25 129.79 2.80 o 9 1 2 155.31 136.46 3.59 o 10 1 2 0.07 0.39 1.15 o 11 1 2 92.59 106.79 3.81 o 12 1 2 33.66 35.99 2.84 o 13 1 2 16.12 11.02 1.88 o 14 1 2 15.72 13.87 2.72 o 15 1 2 1.50 2.45 1.51 o 16 1 2 1.22 2.02 1.45 o -16 2 2 3.09 2.53 1.36 o -15 2 2 1.59 2.79 1.27 o -14 2 2 0.04 0.00 1.30 o -13 2 2 6.98 7.30 1.18 o -12 2 2 9.34 6.47 2.70 o -11 2 2 9.04 9.34 2.06 o -10 2 2 63.03 58.60 2.35 o -9 2 2 10.83 10.02 1.13 o -8 2 2 2.45 2.98 1.12 o -7 2 2 149.99 136.25 2.33 o -6 2 2 18.24 22.46 1.01 o -5 2 2 69.35 66.34 1.62 o -4 2 2 1576.55 1714.72 23.71 o -3 2 2 21.68 22.96 0.63 o -2 2 2 0.99 0.77 0.24 o -1 2 2 2274.82 2324.70 23.90 o 0 2 2 429.89 418.19 3.95 o 1 2 2 45.01 49.32 0.97 o 2 2 2 515.51 490.09 6.32 o 3 2 2 6.42 6.12 0.66 o 4 2 2 40.86 32.46 1.41 o 5 2 2 592.09 594.22 9.34 o 6 2 2 241.18 242.80 4.42 o 7 2 2 59.39 66.04 1.88 o 8 2 2 23.66 28.22 2.01 o 9 2 2 19.55 19.30 1.60 o 10 2 2 12.45 9.97 2.03 o 12 2 2 15.72 14.55 1.63 o 13 2 2 8.34 8.66 1.84 o 14 2 2 14.31 13.79 2.10 o 15 2 2 2.06 3.76 1.75 o -15 3 2 1.45 3.92 1.72 o -14 3 2 0.05 0.00 1.44 o -13 3 2 0.91 1.59 0.88 o -12 3 2 2.66 2.51 0.99 o -11 3 2 42.75 50.31 2.90 o -10 3 2 92.93 103.61 4.59 o -9 3 2 39.77 44.38 6.05 o -8 3 2 115.90 116.29 2.96 o -7 3 2 0.01 0.00 0.50 o -6 3 2 93.67 91.61 3.92 o -5 3 2 171.78 183.54 3.27 o -4 3 2 331.87 362.66 4.34 o -3 3 2 274.48 285.00 4.02 o -2 3 2 363.95 366.21 3.76 o -1 3 2 224.54 235.35 3.22 o 0 3 2 670.49 763.44 7.83 o 1 3 2 915.04 945.82 11.00 o 2 3 2 30.04 37.18 1.42 o 3 3 2 137.36 117.35 1.91 o 4 3 2 101.39 95.89 2.22 o 5 3 2 4.01 7.05 0.91 o 6 3 2 24.13 24.59 1.65 o 7 3 2 42.87 39.04 3.02 o 8 3 2 1.04 0.00 1.06 o 9 3 2 24.11 29.17 2.59 o 10 3 2 0.03 0.17 1.09 o 11 3 2 0.00 0.00 1.21 o 12 3 2 37.15 44.93 3.00 o 13 3 2 40.99 47.60 3.42 o 14 3 2 0.47 0.92 1.73 o -13 4 2 0.04 0.40 1.56 o -12 4 2 0.03 1.39 1.55 o -11 4 2 6.62 5.59 1.32 o -10 4 2 0.52 0.00 1.17 o -9 4 2 7.07 10.16 1.55 o -8 4 2 0.15 0.00 0.52 o -7 4 2 58.86 58.19 1.58 o -6 4 2 64.72 72.88 2.45 o -5 4 2 20.87 20.79 0.84 o -4 4 2 4.10 4.23 1.19 o -3 4 2 3.83 2.77 0.83 o -2 4 2 3.41 3.10 0.68 o -1 4 2 0.24 0.44 0.61 o 0 4 2 1.71 2.06 0.90 o 1 4 2 0.03 0.00 0.57 o 2 4 2 6.23 5.60 0.94 o 3 4 2 4.40 5.27 1.01 o 4 4 2 4.46 5.18 0.98 o 5 4 2 12.91 13.92 1.27 o 6 4 2 32.86 39.29 2.01 o 7 4 2 26.56 30.70 1.96 o 8 4 2 8.49 10.77 1.45 o 9 4 2 0.00 0.00 0.83 o 10 4 2 8.18 5.93 1.54 o 11 4 2 4.14 3.44 1.12 o 12 4 2 5.45 4.86 2.13 o -10 5 2 4.61 5.22 1.68 o -9 5 2 3.79 3.63 1.44 o -8 5 2 2.09 3.27 1.46 o -7 5 2 1.53 1.53 1.46 o -6 5 2 7.27 9.62 1.46 o -5 5 2 21.39 25.03 1.83 o -4 5 2 79.48 80.98 3.37 o -3 5 2 67.70 77.33 2.52 o -2 5 2 38.64 40.13 2.51 o -1 5 2 66.00 77.67 2.86 o 0 5 2 13.54 8.55 1.07 o 1 5 2 10.67 9.84 1.33 o 2 5 2 55.20 59.39 2.22 o 3 5 2 35.98 33.50 1.89 o 4 5 2 25.65 28.29 1.56 o 5 5 2 18.02 17.39 1.35 o 6 5 2 5.64 5.70 1.01 o 7 5 2 3.51 2.84 1.26 o 8 5 2 0.36 0.27 0.97 o 9 5 2 1.03 1.28 1.06 o 10 5 2 10.99 10.84 2.43 o -6 6 2 0.81 0.00 1.33 o -5 6 2 0.82 1.84 1.23 o -4 6 2 1.25 1.92 1.20 o -3 6 2 3.48 3.14 1.71 o -2 6 2 2.91 2.11 1.57 o -1 6 2 0.90 0.00 2.41 o 0 6 2 2.93 2.57 1.60 o 1 6 2 8.93 7.34 1.93 o 2 6 2 3.01 3.64 1.15 o 3 6 2 1.15 2.05 1.02 o 4 6 2 4.94 4.64 1.70 o 5 6 2 2.14 1.04 1.11 o -16 1 3 0.25 1.06 1.14 o -15 1 3 44.60 60.45 4.06 o -14 1 3 11.81 9.33 1.65 o -13 1 3 44.56 55.64 1.72 o -12 1 3 21.14 17.15 1.41 o -11 1 3 0.17 0.00 0.89 o -10 1 3 125.04 124.92 3.47 o -9 1 3 348.85 363.76 8.65 o -8 1 3 378.24 432.16 10.85 o -7 1 3 334.37 391.33 4.83 o -6 1 3 225.59 220.81 2.79 o -5 1 3 86.02 65.07 0.93 o -4 1 3 184.72 163.40 1.86 o -3 1 3 7416.61 7671.23 124.10 o -2 1 3 3597.79 3253.53 41.90 o -1 1 3 9193.31 8635.56 142.69 o 0 1 3 218.70 195.34 2.60 o 1 1 3 1283.01 1277.80 15.51 o 2 1 3 1095.30 1040.98 12.72 o 3 1 3 346.02 288.76 3.77 o 4 1 3 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