#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017603.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_2017603_Fobs loop_ _publ_author_name 'G\'omez, Sandra L.' 'Palma, Alirio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated molecules and hydrogen-bonded chains and sheets ; _journal_coeditor_code FA3218 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o233 _journal_page_last o240 _journal_volume 66 _journal_year 2010 _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 96.080 _cell_angle_gamma 90.000 _cell_length_a 15.3626 _cell_length_b 11.5436 _cell_length_c 7.8832 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file fa3218Vsup6.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' sam145n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.31 _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 1652.33 1751.24 37.74 o 4 0 0 14366.48 15651.24 294.60 o 5 0 0 12550.76 13850.85 263.72 o 6 0 0 14656.29 16702.90 317.14 o 7 0 0 3856.15 4219.71 108.56 o 8 0 0 631.14 719.89 27.93 o 9 0 0 10014.37 11029.64 277.74 o 10 0 0 2784.19 2818.40 90.46 o 11 0 0 1465.08 1489.48 59.28 o 12 0 0 794.33 789.09 45.83 o 13 0 0 2221.02 2184.40 70.16 o 14 0 0 68.96 33.75 27.55 o 15 0 0 3407.46 3896.06 128.33 o 16 0 0 1110.64 1056.53 82.01 o 17 0 0 1551.46 1585.70 154.30 o 18 0 0 24.27 48.41 60.67 o 19 0 0 2535.65 2984.76 187.71 o 2 1 0 1597.23 1396.45 37.62 o 3 1 0 2129.52 2084.22 45.30 o 4 1 0 1376.05 1406.56 28.60 o 5 1 0 11526.56 12191.65 219.60 o 6 1 0 130.74 111.07 7.58 o 7 1 0 16000.54 19019.82 275.63 o 8 1 0 3866.77 4301.41 74.55 o 9 1 0 1519.04 1547.61 31.07 o 10 1 0 6836.44 7216.34 117.50 o 11 1 0 6720.56 7135.33 117.62 o 12 1 0 2199.88 2266.42 52.45 o 13 1 0 184.89 210.31 17.46 o 14 1 0 1828.73 1902.94 53.17 o 15 1 0 147.83 149.43 28.39 o 16 1 0 3583.20 3689.79 111.38 o 17 1 0 160.52 95.52 39.97 o 18 1 0 315.81 263.00 51.87 o 19 1 0 679.19 722.45 77.38 o 0 2 0 7897.01 7215.74 175.41 o 1 2 0 2102.10 2010.43 38.17 o 2 2 0 381.05 349.22 9.69 o 3 2 0 362.46 334.58 8.03 o 4 2 0 2067.85 2009.00 39.83 o 5 2 0 19.20 22.59 5.25 o 6 2 0 4495.85 4736.77 99.32 o 7 2 0 1310.62 1447.61 45.51 o 8 2 0 35.57 57.80 10.43 o 9 2 0 596.08 528.31 19.95 o 10 2 0 656.04 661.32 27.92 o 11 2 0 265.69 259.69 17.81 o 12 2 0 3.53 24.33 14.70 o 13 2 0 573.46 592.99 26.43 o 14 2 0 7.49 -20.25 20.25 o 15 2 0 1587.50 1751.83 60.82 o 16 2 0 149.71 101.95 33.70 o 17 2 0 448.95 462.70 51.60 o 18 2 0 1.28 -38.70 59.70 o 19 2 0 219.68 174.93 58.64 o 1 3 0 275.55 221.04 8.78 o 2 3 0 130.63 124.37 6.92 o 3 3 0 441.69 448.24 13.52 o 4 3 0 329.69 301.34 8.70 o 5 3 0 949.36 963.20 20.83 o 6 3 0 1801.96 2095.19 44.36 o 7 3 0 69.01 33.05 7.65 o 8 3 0 73.16 60.74 9.89 o 9 3 0 446.53 374.80 18.49 o 10 3 0 166.09 172.86 17.10 o 11 3 0 71.05 86.57 20.13 o 12 3 0 42.34 32.36 16.30 o 13 3 0 1.93 -16.19 19.69 o 14 3 0 278.82 297.09 29.19 o 15 3 0 26.85 30.62 30.36 o 16 3 0 8.93 12.04 33.45 o 17 3 0 93.54 103.03 43.57 o 18 3 0 51.67 111.21 50.25 o 19 3 0 9.37 -21.83 64.09 o 0 4 0 5661.58 5320.45 122.47 o 1 4 0 776.69 742.44 15.03 o 2 4 0 2429.02 2374.58 43.62 o 3 4 0 2783.66 2871.54 51.93 o 4 4 0 33.29 63.52 8.32 o 5 4 0 1266.56 1122.55 21.58 o 6 4 0 2520.16 2503.72 42.64 o 7 4 0 128.55 108.17 10.70 o 8 4 0 546.36 503.59 17.01 o 9 4 0 451.70 381.05 16.77 o 10 4 0 830.94 803.96 30.28 o 11 4 0 339.52 345.56 22.56 o 12 4 0 230.95 225.76 24.39 o 13 4 0 444.32 467.96 31.80 o 14 4 0 52.28 48.24 34.32 o 15 4 0 1856.97 1843.61 69.97 o 16 4 0 464.78 503.34 44.52 o 17 4 0 503.03 508.20 48.60 o 18 4 0 117.26 120.92 54.87 o 19 4 0 226.63 60.10 75.09 o 1 5 0 4184.24 3738.85 60.93 o 2 5 0 41.38 38.53 7.92 o 3 5 0 6723.69 6844.82 115.23 o 4 5 0 4138.62 4288.79 76.61 o 5 5 0 8116.94 8001.19 134.88 o 6 5 0 56.14 28.61 7.76 o 7 5 0 2599.76 2491.00 42.93 o 8 5 0 1487.51 1358.43 30.22 o 9 5 0 3051.94 3005.79 57.46 o 10 5 0 7854.44 8052.00 181.96 o 11 5 0 160.72 124.62 19.69 o 12 5 0 62.06 35.53 26.31 o 13 5 0 519.20 526.99 33.94 o 14 5 0 2254.20 2426.71 72.64 o 15 5 0 112.37 80.26 28.50 o 16 5 0 1647.29 1787.32 72.15 o 17 5 0 9.63 -2.77 38.26 o 18 5 0 550.28 602.99 91.39 o 0 6 0 24314.55 25693.48 634.77 o 1 6 0 1683.42 1683.36 31.98 o 2 6 0 9238.14 9597.36 167.70 o 3 6 0 775.33 685.90 22.84 o 4 6 0 4453.40 4241.26 77.39 o 5 6 0 1995.54 1839.61 40.73 o 6 6 0 7191.54 7456.55 129.23 o 7 6 0 351.05 281.39 22.09 o 8 6 0 936.35 864.87 27.76 o 9 6 0 7734.01 7871.83 150.48 o 10 6 0 2187.33 2097.02 50.82 o 11 6 0 3210.50 3428.89 87.03 o 12 6 0 714.17 636.10 40.87 o 13 6 0 1015.20 1055.53 45.70 o 14 6 0 41.98 37.23 28.26 o 15 6 0 3793.87 3879.52 103.64 o 16 6 0 363.33 298.76 44.08 o 17 6 0 607.89 601.26 53.45 o 18 6 0 135.15 127.86 47.77 o 1 7 0 3935.43 3918.95 66.11 o 2 7 0 12.56 1.86 13.23 o 3 7 0 654.88 603.77 22.68 o 4 7 0 1058.61 975.75 30.38 o 5 7 0 3387.77 3457.02 67.57 o 6 7 0 553.64 513.33 21.42 o 7 7 0 2978.05 3024.37 62.60 o 8 7 0 779.51 826.45 31.00 o 9 7 0 1204.56 1251.21 50.00 o 10 7 0 963.78 912.18 33.67 o 11 7 0 2829.40 2762.69 69.18 o 12 7 0 983.46 915.38 41.21 o 13 7 0 118.57 59.10 25.66 o 14 7 0 1135.10 1108.06 49.95 o 15 7 0 16.64 -18.35 32.06 o 16 7 0 1864.28 1909.81 77.42 o 17 7 0 33.74 33.21 52.54 o 0 8 0 429.94 431.93 32.58 o 1 8 0 35.00 27.82 7.86 o 2 8 0 124.91 106.21 14.79 o 3 8 0 212.00 213.80 19.11 o 4 8 0 1170.36 1247.73 36.40 o 5 8 0 427.92 498.88 25.69 o 6 8 0 476.03 461.47 21.98 o 7 8 0 247.89 224.49 19.15 o 8 8 0 209.22 179.50 21.08 o 9 8 0 386.19 386.48 30.12 o 10 8 0 67.24 76.40 27.71 o 11 8 0 61.78 91.79 31.42 o 12 8 0 1.33 1.26 32.55 o 13 8 0 2.74 -0.85 40.51 o 14 8 0 43.79 89.37 46.18 o 15 8 0 295.75 295.74 50.21 o 16 8 0 176.18 178.93 56.84 o 1 9 0 489.54 476.51 15.43 o 2 9 0 325.13 323.96 29.81 o 3 9 0 932.59 960.57 32.00 o 4 9 0 59.47 79.75 21.28 o 5 9 0 358.35 283.67 21.92 o 6 9 0 21.71 20.15 18.85 o 7 9 0 19.63 10.42 22.10 o 8 9 0 344.77 342.92 26.37 o 9 9 0 1.39 55.56 26.56 o 10 9 0 88.62 51.73 27.44 o 11 9 0 96.69 134.46 33.84 o 12 9 0 1.97 7.69 35.43 o 13 9 0 7.07 20.93 38.93 o 14 9 0 53.88 104.83 52.16 o 15 9 0 270.56 195.32 67.07 o 0 10 0 1527.58 1528.97 101.18 o 1 10 0 102.05 63.34 18.44 o 2 10 0 110.23 110.49 17.64 o 3 10 0 77.33 60.16 24.98 o 4 10 0 381.36 403.47 30.78 o 5 10 0 130.05 103.47 28.63 o 6 10 0 1353.88 1495.35 59.61 o 7 10 0 162.71 190.95 29.75 o 8 10 0 619.56 662.26 45.36 o 9 10 0 312.99 369.52 34.99 o 10 10 0 456.20 489.53 43.41 o 11 10 0 219.49 240.59 47.04 o 12 10 0 190.56 151.78 58.53 o 13 10 0 642.46 677.58 64.79 o 14 10 0 35.39 -10.57 55.65 o 1 11 0 2309.66 2386.66 75.37 o 2 11 0 40.98 25.51 32.36 o 3 11 0 703.38 765.94 43.69 o 4 11 0 37.20 62.23 28.75 o 5 11 0 1694.75 1907.79 70.97 o 6 11 0 137.12 155.02 33.85 o 7 11 0 734.78 947.57 59.84 o 8 11 0 487.56 596.17 60.38 o 9 11 0 852.62 922.67 62.72 o 10 11 0 573.25 649.17 66.65 o 11 11 0 536.48 578.14 68.18 o 12 11 0 429.86 537.45 70.03 o 13 11 0 22.83 91.08 67.25 o 0 12 0 1618.78 1592.70 126.10 o 1 12 0 145.51 110.68 38.86 o 2 12 0 2983.30 3420.39 113.20 o 3 12 0 725.98 686.06 51.21 o 4 12 0 1499.08 1603.16 67.02 o 5 12 0 655.81 637.21 48.73 o 6 12 0 1062.82 1158.81 67.02 o 7 12 0 452.16 519.29 52.83 o 8 12 0 108.35 76.88 47.15 o 9 12 0 1930.19 2166.09 107.98 o 10 12 0 163.70 128.63 59.71 o 11 12 0 845.29 1055.51 99.64 o 1 13 0 647.27 678.96 48.38 o 2 13 0 29.59 -35.19 35.19 o 3 13 0 271.00 214.65 45.93 o 4 13 0 93.70 153.59 45.46 o 5 13 0 638.82 687.21 66.48 o 6 13 0 152.85 64.18 54.04 o 7 13 0 330.03 351.46 63.17 o 8 13 0 3.98 -41.82 58.27 o 9 13 0 654.42 779.66 90.63 o 0 14 0 97.55 91.92 95.69 o 1 14 0 22.89 26.80 80.05 o 2 14 0 1.05 53.20 66.54 o 3 14 0 4.40 -42.26 45.14 o 4 14 0 32.59 25.86 52.09 o 5 14 0 10.41 29.93 52.85 o 6 14 0 13.84 63.61 60.47 o 7 14 0 17.05 33.32 77.43 o -19 1 1 3.23 -55.82 103.89 o -18 1 1 277.03 210.80 55.59 o -17 1 1 61.89 17.83 39.88 o -16 1 1 1027.25 1096.96 60.67 o -15 1 1 28.22 -1.03 20.77 o -14 1 1 452.41 510.15 28.80 o -13 1 1 30.16 17.68 17.26 o -12 1 1 2925.56 3339.40 72.29 o -11 1 1 36.52 40.04 15.76 o -10 1 1 688.91 713.82 23.84 o -9 1 1 299.15 321.81 16.22 o -8 1 1 1566.90 1600.00 33.28 o -7 1 1 11950.10 14553.81 198.39 o -6 1 1 1974.92 2066.35 35.97 o -5 1 1 1035.00 1122.10 23.55 o -4 1 1 165.05 173.71 7.39 o -3 1 1 121.86 123.07 5.93 o -2 1 1 1037.79 1060.53 19.87 o -1 1 1 28.72 39.28 4.33 o 0 1 1 24.05 29.09 2.97 o 1 1 1 22.00 4.39 2.96 o 2 1 1 1316.58 1371.03 18.30 o 3 1 1 1583.91 1610.00 21.15 o 4 1 1 1316.42 1375.59 19.10 o 5 1 1 935.81 928.89 15.79 o 6 1 1 3777.98 4257.11 60.99 o 7 1 1 1641.73 1769.83 31.63 o 8 1 1 291.44 298.40 11.33 o 9 1 1 570.94 516.16 21.97 o 10 1 1 2.98 25.38 9.26 o 11 1 1 890.05 905.78 29.04 o 12 1 1 1458.95 1424.61 39.65 o 13 1 1 1350.43 1464.39 50.72 o 14 1 1 398.99 411.91 35.34 o 15 1 1 1400.22 1373.65 54.23 o 16 1 1 318.40 241.28 40.94 o 17 1 1 7.77 53.16 46.43 o 18 1 1 894.60 806.74 67.26 o 19 1 1 7.34 16.39 63.80 o -19 2 1 583.79 607.81 64.51 o -18 2 1 49.48 53.45 47.62 o -17 2 1 3915.28 4302.77 144.68 o -16 2 1 439.57 298.56 37.83 o -15 2 1 1479.44 1594.24 58.02 o -14 2 1 27.92 28.84 20.68 o -13 2 1 648.59 661.35 26.26 o -12 2 1 2401.62 2578.78 63.62 o -11 2 1 4066.03 4296.74 92.14 o -10 2 1 2.09 0.46 9.15 o -9 2 1 1301.65 1285.98 31.20 o -8 2 1 125.82 76.58 8.60 o -7 2 1 6861.86 7278.82 104.27 o -6 2 1 1493.18 1622.07 29.29 o -5 2 1 6800.65 6942.45 112.97 o -4 2 1 35.54 33.29 7.36 o -3 2 1 3064.39 3077.94 55.35 o -2 2 1 10269.59 10399.75 162.93 o -1 2 1 39159.62 39077.32 681.18 o 0 2 1 26888.52 27172.92 400.35 o 1 2 1 196.69 203.76 6.57 o 2 2 1 6971.19 7219.29 91.73 o 3 2 1 599.28 575.74 10.93 o 4 2 1 22791.04 23706.93 321.41 o 5 2 1 677.64 641.57 13.96 o 6 2 1 3251.60 3275.09 51.24 o 7 2 1 4292.47 4623.52 70.04 o 8 2 1 7552.86 8004.04 114.90 o 9 2 1 1412.63 1380.14 34.77 o 10 2 1 5895.98 6201.31 117.11 o 11 2 1 20.11 15.58 14.75 o 12 2 1 47.38 37.18 16.41 o 13 2 1 3528.74 3437.30 81.11 o 14 2 1 547.67 642.65 37.86 o 15 2 1 721.60 749.77 41.88 o 16 2 1 708.08 749.16 64.50 o 17 2 1 928.62 936.51 68.70 o 18 2 1 5.46 13.63 56.59 o 19 2 1 1257.52 1197.92 123.04 o -19 3 1 204.04 104.34 54.11 o -18 3 1 1104.85 1163.68 74.48 o -17 3 1 535.71 616.23 54.54 o -16 3 1 2779.41 2963.35 94.75 o -15 3 1 175.84 188.81 29.09 o -14 3 1 3091.22 3114.50 78.65 o -13 3 1 245.01 216.60 32.94 o -12 3 1 10398.71 10952.32 243.33 o -11 3 1 1217.22 1198.35 42.22 o -10 3 1 10703.27 11349.66 191.09 o -9 3 1 504.72 446.28 19.23 o -8 3 1 4877.48 5062.67 91.16 o -7 3 1 8084.73 8187.09 118.83 o -6 3 1 11621.70 11891.88 189.42 o -5 3 1 2144.72 2174.21 37.52 o -4 3 1 1497.75 1488.74 27.96 o -3 3 1 18307.70 18578.46 308.06 o -2 3 1 885.67 812.02 22.43 o -1 3 1 16058.42 15625.48 257.45 o 0 3 1 16393.16 16255.98 232.01 o 1 3 1 8317.68 8249.07 116.64 o 2 3 1 9.36 -0.33 4.34 o 3 3 1 15934.03 16281.15 217.01 o 4 3 1 560.63 528.32 12.84 o 5 3 1 7377.49 7392.62 103.35 o 6 3 1 101.51 96.93 7.24 o 7 3 1 6588.70 6771.48 91.24 o 8 3 1 2651.27 2761.10 50.90 o 9 3 1 12369.89 13493.91 234.37 o 10 3 1 883.37 855.45 29.45 o 11 3 1 1525.74 1685.06 47.98 o 12 3 1 1263.21 1221.43 40.93 o 13 3 1 4132.81 4080.85 93.53 o 14 3 1 1207.06 1284.60 45.76 o 15 3 1 2579.37 2787.87 89.22 o 16 3 1 466.89 491.61 43.78 o 17 3 1 65.90 85.13 44.86 o 18 3 1 2432.12 2449.90 105.36 o 19 3 1 426.42 351.94 63.57 o -19 4 1 128.55 127.02 57.74 o -18 4 1 45.42 44.26 50.43 o -17 4 1 1917.19 1984.99 93.85 o -16 4 1 833.53 853.63 52.52 o -15 4 1 1046.08 1138.29 49.64 o -14 4 1 7.08 47.28 25.40 o -13 4 1 279.56 302.29 30.70 o -12 4 1 24.05 37.92 30.85 o -11 4 1 6266.09 6526.15 132.85 o -10 4 1 42.99 74.55 21.76 o -9 4 1 1279.52 1137.97 35.66 o -8 4 1 2030.44 1930.84 35.36 o -7 4 1 7495.93 7517.50 110.16 o -6 4 1 2696.95 2663.05 45.74 o -5 4 1 8566.05 8844.38 132.37 o -4 4 1 1034.32 934.90 20.03 o -3 4 1 1304.19 1267.74 24.35 o -2 4 1 16924.86 17702.92 309.64 o -1 4 1 5297.41 5428.93 94.20 o 0 4 1 3897.92 3735.72 57.96 o 1 4 1 805.21 746.76 17.34 o 2 4 1 7331.77 7450.14 107.47 o 3 4 1 1321.87 1374.18 25.40 o 4 4 1 9304.97 9558.94 142.37 o 5 4 1 1101.69 1036.31 20.84 o 6 4 1 1708.79 1665.63 29.46 o 7 4 1 124.74 96.40 9.69 o 8 4 1 5245.39 5268.84 81.99 o 9 4 1 726.19 663.96 24.40 o 10 4 1 3679.96 3853.88 85.38 o 11 4 1 28.79 6.61 17.04 o 12 4 1 213.79 261.77 25.17 o 13 4 1 2094.21 2090.19 59.32 o 14 4 1 1520.82 1696.04 61.77 o 15 4 1 994.72 1049.95 58.15 o 16 4 1 642.14 698.82 48.81 o 17 4 1 664.40 765.09 53.47 o 18 4 1 10.61 50.84 51.56 o -18 5 1 1060.66 1159.10 67.84 o -17 5 1 48.51 31.18 40.96 o -16 5 1 685.46 650.69 48.33 o -15 5 1 0.61 -0.67 28.53 o -14 5 1 209.78 218.38 31.92 o -13 5 1 158.32 206.00 27.39 o -12 5 1 1328.77 1218.93 51.32 o -11 5 1 432.42 436.94 33.28 o -10 5 1 8.79 16.14 15.35 o -9 5 1 97.98 56.35 15.78 o -8 5 1 130.98 118.94 9.98 o -7 5 1 250.82 190.33 12.00 o -6 5 1 258.09 225.09 9.71 o -5 5 1 367.22 374.67 13.28 o -4 5 1 49.08 43.04 7.53 o -3 5 1 18.46 31.68 5.38 o -2 5 1 17.57 16.18 5.22 o -1 5 1 105.05 72.77 5.62 o 0 5 1 1002.93 945.78 19.53 o 1 5 1 24.91 11.67 5.80 o 2 5 1 872.83 927.47 21.54 o 3 5 1 1023.69 924.19 25.52 o 4 5 1 817.27 831.65 27.73 o 5 5 1 1261.87 1205.31 24.22 o 6 5 1 92.18 57.39 8.93 o 7 5 1 239.74 224.30 12.86 o 8 5 1 721.58 638.87 26.69 o 9 5 1 1361.91 1253.13 40.03 o 10 5 1 63.45 43.06 12.66 o 11 5 1 669.90 602.02 36.25 o 12 5 1 905.59 910.30 42.51 o 13 5 1 94.84 116.45 28.70 o 14 5 1 694.89 727.46 40.61 o 15 5 1 447.35 539.80 44.34 o 16 5 1 84.89 92.41 37.63 o 17 5 1 1.11 -18.22 41.93 o 18 5 1 53.55 59.01 63.75 o -18 6 1 80.57 134.73 50.62 o -17 6 1 173.82 191.60 46.48 o -16 6 1 0.96 0.49 37.69 o -15 6 1 421.09 381.49 37.29 o -14 6 1 37.31 9.06 27.09 o -13 6 1 68.40 31.61 25.64 o -12 6 1 315.63 297.92 28.04 o -11 6 1 38.52 -4.28 19.25 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