#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180858 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018990.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_2018990_Fobs loop_ _publ_author_name 'Mitchell, Lauren A.' 'Stanley, Julie M.' 'Espinosa De Hoyos, Liliana' 'Holliday, Bradley J.' _publ_section_title ; A comparison of 3,4,6a,7,10,10a-hexahydro-7,10-epoxypyrimido[2,1-a]isoindol-6(2H)-one and 2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione: structural and reactivity differences of two homologous tricyclic imides ; _journal_coeditor_code SF3191 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 638 _journal_page_last 641 _journal_volume 69 _journal_year 2013 _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 94.445 _cell_angle_gamma 90.000 _cell_length_a 4.9160 _cell_length_b 8.9980 _cell_length_c 21.6040 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file sf3191IIsup2.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' User-defined' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.93 _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 1 0 0 2827.96 2915.95 38.79 o 2 0 0 1354.11 1462.72 18.19 o 3 0 0 1316.49 1395.32 25.01 o 4 0 0 2.55 5.58 0.91 o 5 0 0 2.36 0.63 0.85 o 6 0 0 412.22 408.59 6.41 o 1 1 0 24.30 25.57 0.50 o 2 1 0 657.08 696.67 5.86 o 3 1 0 21.89 20.28 0.72 o 4 1 0 253.86 270.57 3.70 o 5 1 0 0.09 0.61 0.65 o 6 1 0 27.85 29.73 1.05 o 0 2 0 2312.93 2295.43 22.95 o 1 2 0 6014.85 6119.01 53.47 o 2 2 0 34.56 43.52 0.74 o 3 2 0 161.21 152.72 2.09 o 4 2 0 108.87 110.49 1.97 o 5 2 0 10.13 10.98 0.83 o 6 2 0 87.22 81.45 1.72 o 1 3 0 3211.95 3392.99 26.70 o 2 3 0 330.02 323.39 3.39 o 3 3 0 608.62 675.70 7.49 o 4 3 0 0.55 0.53 0.61 o 5 3 0 11.26 12.97 0.86 o 6 3 0 46.76 43.72 1.42 o 0 4 0 6.45 13.28 0.32 o 1 4 0 479.31 503.41 4.97 o 2 4 0 162.31 169.04 1.94 o 3 4 0 111.94 128.05 1.85 o 4 4 0 12.17 19.01 0.95 o 5 4 0 99.26 95.44 1.75 o 1 5 0 555.84 543.71 4.74 o 2 5 0 64.32 56.15 0.94 o 3 5 0 1643.17 1668.53 19.57 o 4 5 0 474.76 487.78 6.02 o 5 5 0 2.90 4.13 0.74 o 0 6 0 88.72 86.84 1.25 o 1 6 0 0.56 0.82 0.26 o 2 6 0 177.31 174.49 2.07 o 3 6 0 33.74 28.61 0.90 o 4 6 0 110.91 108.61 2.01 o 5 6 0 55.46 53.26 1.63 o 1 7 0 25.86 26.06 0.57 o 2 7 0 1131.59 1100.29 11.86 o 3 7 0 93.09 90.98 1.47 o 4 7 0 325.52 301.35 3.82 o 5 7 0 123.82 120.00 2.10 o 0 8 0 329.55 323.71 4.58 o 1 8 0 75.75 71.19 0.99 o 2 8 0 45.49 39.01 0.82 o 3 8 0 40.06 36.33 0.88 o 4 8 0 14.00 20.38 1.01 o 1 9 0 7.50 9.91 0.49 o 2 9 0 127.10 128.27 1.84 o 3 9 0 1.19 0.56 0.58 o 4 9 0 109.26 112.00 2.05 o 0 10 0 163.98 154.81 2.80 o 1 10 0 8.83 8.86 0.53 o 2 10 0 0.39 0.99 0.56 o 3 10 0 39.11 39.20 1.12 o 1 11 0 58.94 64.02 1.79 o 2 11 0 7.93 8.34 0.97 o -6 1 1 1.10 3.48 1.11 o -5 1 1 155.18 163.25 2.29 o -4 1 1 174.34 176.35 2.51 o -3 1 1 99.67 96.70 1.82 o -2 1 1 0.23 1.36 0.28 o -1 1 1 3023.43 3057.37 24.15 o 1 1 1 2247.82 2255.81 18.86 o 2 1 1 2127.10 2140.90 19.02 o 3 1 1 11.53 11.36 0.66 o 4 1 1 45.98 48.41 1.59 o 5 1 1 96.59 94.25 1.63 o 6 1 1 106.38 100.75 2.10 o -6 2 1 21.16 22.77 1.03 o -5 2 1 47.36 50.50 1.20 o -4 2 1 15.87 16.82 0.83 o -3 2 1 19.77 21.62 0.66 o -2 2 1 241.78 268.73 2.48 o -1 2 1 1728.09 1890.49 14.06 o 0 2 1 28.04 37.45 0.42 o 1 2 1 4.06 3.97 0.27 o 2 2 1 1413.35 1563.62 14.94 o 3 2 1 2.56 6.53 0.55 o 4 2 1 1.13 0.06 0.60 o 5 2 1 0.51 0.93 0.61 o 6 2 1 13.04 14.60 1.02 o -6 3 1 7.33 7.10 0.86 o -5 3 1 35.51 36.38 1.11 o -4 3 1 209.07 196.25 2.64 o -3 3 1 166.33 154.35 2.01 o -2 3 1 2544.70 2734.31 27.80 o -1 3 1 2139.99 2265.21 17.67 o 0 3 1 608.69 612.39 3.90 o 1 3 1 15.50 21.23 0.34 o 2 3 1 14.20 14.20 0.54 o 3 3 1 392.25 385.20 4.99 o 4 3 1 65.63 60.24 1.19 o 5 3 1 224.84 217.81 2.94 o 6 3 1 39.77 39.09 1.30 o -5 4 1 50.44 46.46 1.81 o -4 4 1 1601.15 1570.63 18.69 o -3 4 1 273.34 259.73 3.09 o -2 4 1 422.49 458.67 4.70 o -1 4 1 1298.51 1323.13 12.97 o 0 4 1 557.68 562.46 3.91 o 1 4 1 453.69 462.32 4.62 o 2 4 1 1614.78 1658.03 17.26 o 3 4 1 1770.41 1762.99 20.69 o 4 4 1 0.43 1.58 0.65 o 5 4 1 164.73 163.79 2.43 o -5 5 1 0.88 1.23 0.67 o -4 5 1 0.18 1.89 0.69 o -3 5 1 41.41 41.07 1.09 o -2 5 1 217.46 232.96 2.55 o -1 5 1 103.16 117.80 1.05 o 0 5 1 388.00 428.76 3.30 o 1 5 1 60.18 52.82 0.64 o 2 5 1 42.27 45.51 1.05 o 3 5 1 4.06 4.38 0.66 o 4 5 1 41.14 41.20 1.17 o 5 5 1 31.26 27.46 1.01 o -5 6 1 24.88 27.62 1.83 o -4 6 1 0.10 0.66 0.57 o -3 6 1 1.80 1.64 0.56 o -2 6 1 390.28 411.96 4.37 o -1 6 1 67.67 68.30 0.89 o 0 6 1 22.35 22.35 0.38 o 1 6 1 114.61 105.55 1.19 o 2 6 1 71.73 72.95 1.12 o 3 6 1 5.77 4.93 0.57 o 4 6 1 7.62 5.38 0.71 o 5 6 1 40.53 36.21 2.57 o -5 7 1 234.25 226.87 3.23 o -4 7 1 122.09 128.98 2.05 o -3 7 1 108.84 91.04 1.68 o -2 7 1 6.44 5.54 0.53 o -1 7 1 646.76 636.24 6.23 o 0 7 1 22.36 23.01 0.50 o 1 7 1 6.96 8.80 0.40 o 2 7 1 297.19 263.00 2.94 o 3 7 1 6.35 12.05 0.77 o 4 7 1 137.20 140.99 2.17 o 5 7 1 74.14 74.89 1.74 o -4 8 1 1.60 0.84 0.67 o -3 8 1 20.48 17.22 0.72 o -2 8 1 48.34 38.98 0.87 o -1 8 1 307.98 295.80 3.02 o 0 8 1 209.49 205.41 2.15 o 1 8 1 60.38 60.46 0.99 o 2 8 1 4.43 4.67 0.51 o 3 8 1 40.95 37.26 0.88 o 4 8 1 112.24 120.18 2.22 o -4 9 1 36.67 38.31 1.23 o -3 9 1 0.17 0.13 0.55 o -2 9 1 29.82 27.62 0.78 o -1 9 1 77.83 73.98 1.06 o 0 9 1 135.79 120.87 1.46 o 1 9 1 116.99 119.80 1.46 o 2 9 1 19.71 23.48 0.79 o 3 9 1 5.72 8.18 0.69 o 4 9 1 14.86 15.42 0.99 o -3 10 1 8.01 12.22 0.85 o -2 10 1 78.20 70.80 1.31 o -1 10 1 1.36 2.94 0.62 o 0 10 1 32.43 35.40 0.77 o 1 10 1 20.44 22.20 0.68 o 2 10 1 21.55 22.16 0.81 o 3 10 1 146.37 147.90 2.21 o -2 11 1 4.02 5.00 0.93 o -1 11 1 39.55 41.93 1.53 o 0 11 1 22.93 27.59 1.27 o 1 11 1 2.65 2.40 0.84 o 2 11 1 27.67 26.53 1.23 o -6 0 2 254.73 251.25 4.25 o -5 0 2 0.87 1.26 0.85 o -4 0 2 266.64 252.70 9.65 o -3 0 2 128.74 164.72 3.32 o -2 0 2 1182.70 1128.66 18.31 o -1 0 2 11415.29 11449.19 178.00 o 1 0 2 14383.54 14575.67 352.30 o 2 0 2 308.96 282.80 3.30 o 3 0 2 4.15 12.88 0.89 o 4 0 2 44.72 48.30 2.44 o 5 0 2 1.24 0.55 0.80 o 6 0 2 0.36 1.37 1.05 o -6 1 2 33.75 35.98 1.96 o -5 1 2 226.56 214.08 2.80 o -4 1 2 0.56 3.19 0.63 o -3 1 2 798.92 850.13 12.79 o -2 1 2 383.48 418.72 4.60 o -1 1 2 5185.55 5336.90 45.67 o 1 1 2 12069.97 12011.14 132.29 o 2 1 2 7.57 4.55 0.30 o 3 1 2 379.62 417.61 4.77 o 4 1 2 104.84 98.05 1.77 o 5 1 2 0.06 0.60 0.66 o 6 1 2 2.58 3.03 0.84 o -6 2 2 2.03 2.32 1.03 o -5 2 2 347.87 333.03 4.81 o -4 2 2 162.46 158.11 2.22 o -3 2 2 322.72 325.21 3.68 o -2 2 2 519.99 553.05 5.16 o -1 2 2 2119.74 2196.10 17.41 o 0 2 2 1584.70 1558.70 10.53 o 1 2 2 61.86 72.97 0.65 o 2 2 2 1195.35 1241.31 12.79 o 3 2 2 254.29 264.61 3.14 o 4 2 2 14.61 20.63 2.11 o 5 2 2 32.36 30.58 1.00 o 6 2 2 20.71 20.21 1.21 o -6 3 2 10.43 11.22 0.96 o -5 3 2 12.27 11.85 0.85 o -4 3 2 40.17 39.45 1.11 o -3 3 2 39.72 44.94 1.24 o -2 3 2 2821.56 2960.57 36.22 o -1 3 2 2026.66 2120.44 16.40 o 0 3 2 202.08 179.88 1.17 o 1 3 2 10.38 11.70 0.28 o 2 3 2 2751.64 3069.83 35.64 o 3 3 2 329.32 310.27 3.35 o 4 3 2 8.23 6.28 0.71 o 5 3 2 60.65 55.47 1.23 o 6 3 2 0.74 1.20 0.75 o -5 4 2 53.50 50.46 1.27 o -4 4 2 525.12 530.15 6.27 o -3 4 2 1.42 2.75 0.60 o -2 4 2 10.15 11.74 0.58 o -1 4 2 17.15 16.08 0.37 o 0 4 2 389.09 418.60 2.87 o 1 4 2 1028.04 1015.93 10.18 o 2 4 2 358.54 353.97 3.49 o 3 4 2 416.72 419.00 4.76 o 4 4 2 49.04 45.25 1.16 o 5 4 2 4.64 5.87 0.77 o -5 5 2 24.59 25.09 1.09 o -4 5 2 414.04 391.70 4.75 o -3 5 2 829.49 821.46 9.25 o -2 5 2 286.79 252.76 2.74 o -1 5 2 258.91 263.07 2.14 o 0 5 2 17.73 13.05 0.29 o 1 5 2 336.65 299.12 2.61 o 2 5 2 315.40 320.09 3.21 o 3 5 2 2.30 0.75 0.61 o 4 5 2 1055.95 1038.60 12.20 o 5 5 2 65.54 65.91 1.41 o -5 6 2 3.37 6.30 1.58 o -4 6 2 6.85 9.64 0.79 o -3 6 2 263.06 257.17 3.00 o -2 6 2 93.77 75.81 1.21 o -1 6 2 12.90 11.31 0.32 o 0 6 2 0.14 0.43 0.17 o 1 6 2 310.09 303.53 3.46 o 2 6 2 1.10 2.40 0.45 o 3 6 2 72.05 66.50 1.54 o 4 6 2 94.23 93.73 1.60 o 5 6 2 3.86 4.69 0.91 o -5 7 2 58.59 45.56 1.34 o -4 7 2 112.09 115.03 1.86 o -3 7 2 129.42 128.49 1.89 o -2 7 2 265.24 273.99 2.97 o -1 7 2 82.66 75.46 1.03 o 0 7 2 154.88 153.11 1.59 o 1 7 2 58.31 47.96 0.75 o 2 7 2 62.77 65.79 1.08 o 3 7 2 155.98 163.10 2.26 o 4 7 2 0.59 1.64 0.66 o 5 7 2 68.90 58.19 1.55 o -4 8 2 80.50 87.59 1.66 o -3 8 2 38.97 48.37 1.01 o -2 8 2 99.69 100.99 1.44 o -1 8 2 498.84 483.55 4.84 o 0 8 2 154.27 149.29 1.66 o 1 8 2 113.64 108.93 1.31 o 2 8 2 271.98 252.45 2.97 o 3 8 2 92.60 91.37 1.52 o 4 8 2 18.78 25.61 0.99 o -4 9 2 6.65 5.57 0.80 o -3 9 2 137.78 122.61 1.93 o -2 9 2 2.79 4.64 0.56 o -1 9 2 146.42 139.48 1.66 o 0 9 2 56.74 54.81 0.88 o 1 9 2 171.15 168.85 2.04 o 2 9 2 0.48 1.37 0.54 o 3 9 2 3.52 4.69 0.65 o -3 10 2 13.32 16.09 0.85 o -2 10 2 21.83 24.96 0.93 o -1 10 2 30.69 29.61 0.88 o 0 10 2 1.27 1.58 0.55 o 1 10 2 175.43 176.20 2.46 o 2 10 2 9.75 9.56 0.89 o 3 10 2 41.45 48.27 1.42 o -2 11 2 0.69 0.96 0.68 o -1 11 2 23.94 23.62 1.08 o 0 11 2 142.97 153.87 2.86 o 1 11 2 20.35 23.87 1.28 o 2 11 2 136.53 138.81 2.62 o -6 1 3 96.39 95.35 1.65 o -5 1 3 0.48 1.11 0.57 o -4 1 3 232.41 231.05 2.79 o -3 1 3 322.66 339.58 3.68 o -2 1 3 58.40 59.71 0.65 o -1 1 3 164.11 161.83 1.23 o 0 1 3 1845.13 1710.46 12.50 o 1 1 3 2303.58 2404.96 20.17 o 2 1 3 277.45 280.40 2.33 o 3 1 3 198.00 193.29 2.99 o 4 1 3 33.67 34.60 1.00 o 5 1 3 4.45 4.69 0.76 o 6 1 3 4.97 5.23 0.98 o -6 2 3 11.33 8.35 0.83 o -5 2 3 23.61 24.46 1.03 o -4 2 3 18.12 19.72 1.06 o -3 2 3 7.24 9.20 0.63 o -2 2 3 78.49 86.94 1.13 o -1 2 3 2065.83 2083.47 16.41 o 0 2 3 962.04 976.35 6.25 o 1 2 3 11.58 12.54 0.29 o 2 2 3 42.61 62.94 1.44 o 3 2 3 546.33 588.01 6.38 o 4 2 3 18.39 17.32 1.03 o 5 2 3 54.65 55.02 1.24 o 6 2 3 6.47 10.78 1.69 o -6 3 3 62.96 57.89 1.43 o -5 3 3 59.18 59.15 1.38 o -4 3 3 3.45 3.69 0.68 o -3 3 3 18.07 21.70 0.79 o -2 3 3 81.42 90.20 1.59 o -1 3 3 8.88 10.76 0.26 o 0 3 3 548.04 517.28 3.20 o 1 3 3 322.68 369.34 2.95 o 2 3 3 259.88 288.74 2.96 o 3 3 3 75.67 84.73 1.24 o 4 3 3 176.72 172.03 2.22 o 5 3 3 23.31 25.36 0.94 o 6 3 3 30.79 30.41 1.29 o -5 4 3 78.30 73.10 1.54 o -4 4 3 0.17 0.32 0.60 o -3 4 3 717.42 765.19 11.13 o -2 4 3 249.26 272.87 3.56 o -1 4 3 4.57 9.81 0.54 o 0 4 3 969.46 971.77 7.04 o 1 4 3 69.10 99.77 1.13 o 2 4 3 1.88 2.27 0.36 o 3 4 3 32.47 32.81 0.85 o 4 4 3 352.05 345.74 4.19 o 5 4 3 2.45 3.87 0.71 o -5 5 3 11.42 9.66 0.84 o -4 5 3 63.25 56.29 1.29 o -3 5 3 593.20 562.71 6.06 o -2 5 3 83.50 85.02 1.53 o -1 5 3 114.50 121.33 1.17 o 0 5 3 374.90 346.30 3.22 o 1 5 3 155.17 170.87 1.57 o 2 5 3 27.65 29.58 1.04 o 3 5 3 379.54 342.73 3.98 o 4 5 3 202.14 194.67 2.65 o 5 5 3 3.18 3.45 0.96 o -5 6 3 28.67 31.86 2.17 o -4 6 3 13.57 13.79 0.86 o -3 6 3 54.92 56.31 1.17 o -2 6 3 43.77 49.23 1.15 o -1 6 3 1050.94 1034.33 9.18 o 0 6 3 0.18 0.55 0.21 o 1 6 3 26.63 27.60 0.47 o 2 6 3 66.62 56.94 1.04 o 3 6 3 45.10 44.47 0.98 o 4 6 3 0.05 1.32 0.59 o 5 6 3 0.04 0.50 0.69 o -5 7 3 67.05 66.73 1.55 o -4 7 3 33.50 32.05 1.06 o -3 7 3 65.35 67.11 1.27 o -2 7 3 700.73 645.49 6.60 o -1 7 3 101.84 92.90 1.03 o 0 7 3 36.50 29.34 0.49 o 1 7 3 88.89 77.87 0.99 o 2 7 3 10.72 14.05 0.54 o 3 7 3 219.06 202.57 2.54 o 4 7 3 1.08 0.82 0.60 o -4 8 3 0.21 0.00 0.60 o -3 8 3 65.83 49.72 1.03 o -2 8 3 0.48 2.39 0.53 o -1 8 3 87.01 80.05 1.07 o 0 8 3 350.79 350.88 3.52 o 1 8 3 315.50 312.22 3.17 o 2 8 3 19.64 27.42 0.84 o 3 8 3 33.49 38.30 1.05 o 4 8 3 100.38 107.28 2.29 o -4 9 3 63.36 57.95 1.40 o -3 9 3 100.89 96.69 1.67 o -2 9 3 31.95 29.60 0.81 o -1 9 3 31.92 32.14 0.83 o 0 9 3 245.66 241.35 2.85 o 1 9 3 49.02 46.32 0.90 o 2 9 3 65.24 62.52 1.25 o 3 9 3 49.76 53.73 1.16 o -3 10 3 220.82 221.90 3.18 o -2 10 3 2.02 3.04 0.64 o -1 10 3 7.24 7.10 0.63 o 0 10 3 47.00 44.01 1.12 o 1 10 3 35.67 36.33 1.00 o 2 10 3 46.94 51.87 1.49 o 3 10 3 1.08 0.29 0.70 o -2 11 3 110.37 120.93 2.01 o -1 11 3 4.00 2.99 0.73 o 0 11 3 0.65 0.81 0.61 o 1 11 3 56.26 56.01 1.50 o -6 0 4 78.37 76.17 1.99 o -5 0 4 0.02 0.43 0.75 o -4 0 4 15.98 6.65 0.84 o -3 0 4 404.20 457.67 6.54 o -2 0 4 15.37 13.01 0.55 o -1 0 4 361.00 399.30 3.92 o 0 0 4 10402.28 9576.21 301.67 o 1 0 4 443.99 371.36 4.06 o 2 0 4 450.03 407.98 5.24 o 3 0 4 95.54 77.86 1.74 o 4 0 4 131.34 138.67 2.78 o 5 0 4 0.31 -0.15 0.74 o 6 0 4 15.94 17.87 2.68 o -6 1 4 245.49 234.19 2.93 o -5 1 4 10.27 12.39 0.72 o -4 1 4 60.65 68.18 1.25 o -3 1 4 77.62 81.77 1.24 o -2 1 4 775.35 792.64 6.91 o -1 1 4 177.07 215.85 1.46 o 0 1 4 1406.91 1367.65 9.55 o 1 1 4 13.05 8.61 0.23 o 2 1 4 191.10 205.83 2.44 o 3 1 4 28.90 25.23 0.70 o 4 1 4 0.87 0.31 0.51 o 5 1 4 671.14 667.42 8.29 o 6 1 4 20.30 27.92 1.57 o -6 2 4 8.52 8.65 0.80 o -5 2 4 153.61 150.69 2.26 o -4 2 4 395.57 386.67 4.54 o -3 2 4 520.65 559.46 6.15 o -2 2 4 112.63 133.33 1.54 o -1 2 4 432.05 447.94 3.13 o 0 2 4 2343.68 2301.12 17.28 o 1 2 4 77.87 63.08 0.60 o 2 2 4 1351.32 1390.51 13.62 o 3 2 4 8.08 9.74 0.45 o 4 2 4 41.90 43.40 1.11 o 5 2 4 29.40 28.78 0.94 o 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