#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017602.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_2017602_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 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.5214 _cell_length_b 10.2982 _cell_length_c 22.8999 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file fa3218IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' SAM159' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.25 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 6072.03 6033.92 146.49 o 4 0 0 265.24 233.61 22.59 o 6 0 0 1218.45 1304.29 99.88 o 1 1 0 388.24 395.61 7.43 o 2 1 0 333.44 314.58 8.64 o 3 1 0 15.15 8.13 7.63 o 4 1 0 201.96 226.20 16.03 o 5 1 0 594.64 627.78 28.42 o 6 1 0 0.86 47.19 44.73 o 7 1 0 53.09 25.72 64.16 o 0 2 0 207.16 212.64 6.91 o 1 2 0 13.52 51.20 3.92 o 2 2 0 492.99 445.18 9.51 o 3 2 0 5241.76 5234.03 81.10 o 4 2 0 441.03 446.63 18.64 o 5 2 0 529.68 569.15 25.42 o 6 2 0 388.80 428.17 42.11 o 7 2 0 185.23 133.67 79.87 o 1 3 0 503.70 501.55 10.15 o 2 3 0 7476.50 7469.77 100.56 o 3 3 0 97.47 103.41 7.25 o 4 3 0 2759.78 2636.92 66.03 o 5 3 0 130.10 131.67 18.98 o 6 3 0 87.26 74.33 68.96 o 0 4 0 33.14 27.77 7.97 o 1 4 0 6967.06 7410.69 96.69 o 2 4 0 4.35 14.22 6.95 o 3 4 0 5129.17 5022.72 75.19 o 4 4 0 1262.46 1213.82 39.81 o 5 4 0 2241.41 2284.66 62.54 o 6 4 0 14.31 25.46 41.20 o 1 5 0 5105.87 5366.66 72.86 o 2 5 0 760.86 662.40 14.55 o 3 5 0 30.00 24.17 10.89 o 4 5 0 620.52 612.60 23.64 o 5 5 0 209.61 239.33 55.41 o 6 5 0 1.38 46.09 40.42 o 0 6 0 10567.33 11320.96 219.21 o 1 6 0 31.89 28.83 7.71 o 2 6 0 2589.87 2712.28 45.24 o 3 6 0 33.53 29.00 9.70 o 4 6 0 837.99 789.95 32.22 o 5 6 0 31.32 109.55 34.37 o 6 6 0 345.54 365.36 101.63 o 1 7 0 3499.59 3552.90 66.53 o 2 7 0 584.82 591.12 18.57 o 3 7 0 131.23 182.94 18.85 o 4 7 0 182.62 252.91 30.00 o 5 7 0 468.71 574.01 47.06 o 6 7 0 1.12 6.12 46.09 o 0 8 0 2163.00 2238.71 73.93 o 1 8 0 204.86 236.18 20.28 o 2 8 0 768.85 752.26 25.08 o 3 8 0 1402.82 1377.93 48.99 o 4 8 0 62.09 136.28 30.57 o 5 8 0 129.52 181.02 36.88 o 1 9 0 488.90 478.92 26.25 o 2 9 0 1743.89 1897.69 54.45 o 3 9 0 269.94 264.90 27.75 o 4 9 0 1273.10 1307.92 65.96 o 5 9 0 142.30 188.80 71.08 o 0 10 0 6.26 79.78 32.52 o 1 10 0 79.24 99.86 25.07 o 2 10 0 38.69 16.39 22.08 o 3 10 0 2343.56 2362.76 87.27 o 4 10 0 2.06 31.85 36.10 o 1 11 0 336.20 339.25 34.50 o 2 11 0 1637.61 1523.71 58.92 o 3 11 0 28.28 82.23 44.54 o 4 11 0 337.78 308.97 45.29 o 0 12 0 1080.58 951.62 70.79 o 1 12 0 222.48 201.68 38.25 o 2 12 0 9.89 83.19 30.31 o 3 12 0 288.65 317.78 46.85 o 1 13 0 1196.65 1080.79 56.98 o 1 0 1 1558.26 1475.06 28.14 o 2 0 1 17369.01 17249.26 266.19 o 3 0 1 1818.10 1871.53 35.75 o 4 0 1 1773.79 1710.93 38.82 o 5 0 1 73.75 79.40 15.16 o 6 0 1 1.81 55.29 26.10 o 7 0 1 10.78 -31.01 40.85 o -7 1 1 27.48 36.91 57.79 o -6 1 1 457.16 477.98 36.39 o -5 1 1 890.38 879.06 29.80 o -4 1 1 599.52 573.65 20.20 o -3 1 1 2441.00 2244.75 35.84 o -2 1 1 752.06 698.77 13.22 o -1 1 1 10523.84 10413.61 151.89 o 1 1 1 10526.58 10432.36 154.37 o 2 1 1 750.40 713.44 15.36 o 3 1 1 2439.16 2276.86 41.30 o 4 1 1 599.73 620.62 23.84 o 5 1 1 889.44 864.20 32.60 o 6 1 1 457.06 459.09 51.06 o 7 1 1 27.55 54.37 56.83 o -7 2 1 168.77 70.02 43.93 o -6 2 1 16.02 22.50 27.70 o -5 2 1 1036.52 1058.89 33.62 o -4 2 1 1559.07 1538.03 33.49 o -3 2 1 671.43 640.70 13.91 o -2 2 1 1095.12 1017.68 18.27 o -1 2 1 11293.22 11526.71 139.35 o 0 2 1 276.44 275.76 5.99 o 1 2 1 11298.35 11514.72 143.38 o 2 2 1 1094.01 1043.07 17.19 o 3 2 1 671.29 632.02 15.06 o 4 2 1 1560.17 1584.71 39.14 o 5 2 1 1036.65 1068.55 36.88 o 6 2 1 15.92 32.95 22.32 o 7 2 1 168.60 205.18 48.72 o -6 3 1 247.92 285.06 58.72 o -5 3 1 380.42 363.06 21.55 o -4 3 1 63.94 85.51 13.04 o -3 3 1 1007.47 1026.15 28.28 o -2 3 1 3469.75 3581.57 51.25 o -1 3 1 1870.97 1950.51 27.90 o 0 3 1 9447.66 10167.71 129.42 o 1 3 1 1871.51 1940.89 27.93 o 2 3 1 3470.58 3626.09 48.68 o 3 3 1 1007.41 1029.16 20.84 o 4 3 1 63.77 76.47 11.35 o 5 3 1 381.02 366.30 22.46 o 6 3 1 247.87 328.78 28.83 o -6 4 1 187.01 268.84 44.17 o -5 4 1 1379.80 1455.26 40.26 o -4 4 1 1310.23 1281.14 33.05 o -3 4 1 5.87 6.14 7.32 o -2 4 1 3168.87 3376.95 51.45 o -1 4 1 6081.20 6467.85 88.42 o 0 4 1 34.13 48.50 5.49 o 1 4 1 6081.14 6368.34 84.12 o 2 4 1 3170.18 3382.62 65.18 o 3 4 1 5.85 14.16 6.99 o 4 4 1 1310.43 1307.95 31.18 o 5 4 1 1380.38 1521.37 60.18 o 6 4 1 186.92 215.59 40.63 o -6 5 1 458.47 414.23 40.39 o -5 5 1 49.72 53.43 22.02 o -4 5 1 863.96 841.32 30.23 o -3 5 1 2323.74 2333.64 45.96 o -2 5 1 563.32 516.72 13.83 o -1 5 1 1868.57 2004.18 31.35 o 0 5 1 5517.42 5952.13 80.05 o 1 5 1 1866.47 2067.22 33.24 o 2 5 1 562.59 528.62 13.29 o 3 5 1 2325.10 2390.16 58.24 o 4 5 1 864.90 778.75 41.16 o 5 5 1 50.06 42.33 17.66 o 6 5 1 458.71 470.42 50.73 o -6 6 1 17.21 20.50 38.00 o -5 6 1 100.02 82.64 24.80 o -4 6 1 1142.93 1205.16 52.83 o -3 6 1 238.85 207.09 14.32 o -2 6 1 4021.17 3978.08 66.20 o -1 6 1 889.67 908.08 20.55 o 0 6 1 184.46 207.04 10.24 o 1 6 1 889.84 891.46 20.49 o 2 6 1 4019.78 3969.49 63.72 o 3 6 1 239.56 221.61 12.27 o 4 6 1 1142.07 1153.08 40.52 o 5 6 1 100.02 96.97 25.39 o 6 6 1 17.22 69.32 43.31 o -6 7 1 48.39 50.19 31.92 o -5 7 1 565.94 591.39 39.91 o -4 7 1 208.21 232.68 37.64 o -3 7 1 2702.10 2803.24 80.29 o -2 7 1 156.08 151.40 12.31 o -1 7 1 806.64 837.10 27.09 o 0 7 1 7.82 32.92 12.63 o 1 7 1 806.74 835.91 24.31 o 2 7 1 156.65 184.40 13.69 o 3 7 1 2700.80 2693.50 69.22 o 4 7 1 207.94 239.57 34.77 o 5 7 1 566.06 547.47 39.20 o 6 7 1 48.47 96.32 51.91 o -5 8 1 201.32 239.82 36.24 o -4 8 1 1092.27 1117.03 91.61 o -3 8 1 1377.44 1338.10 68.04 o -2 8 1 1727.06 1748.65 44.28 o -1 8 1 3993.62 4047.82 90.72 o 0 8 1 1149.29 1173.12 34.84 o 1 8 1 3994.76 4013.08 81.70 o 2 8 1 1729.02 1763.77 40.45 o 3 8 1 1376.66 1270.26 39.99 o 4 8 1 1093.18 1116.86 55.96 o 5 8 1 201.48 271.66 42.41 o -5 9 1 193.62 272.31 51.44 o -4 9 1 513.30 496.42 41.74 o -3 9 1 719.96 735.22 44.17 o -2 9 1 766.96 768.97 33.38 o -1 9 1 189.90 235.84 21.70 o 0 9 1 177.89 159.27 29.95 o 1 9 1 189.72 228.09 21.52 o 2 9 1 767.07 791.52 29.27 o 3 9 1 719.20 671.62 42.73 o 4 9 1 513.71 467.86 58.32 o 5 9 1 193.88 191.59 37.21 o -4 10 1 74.09 84.58 34.00 o -3 10 1 15.96 21.03 26.99 o -2 10 1 46.15 21.99 24.69 o -1 10 1 1520.23 1600.25 57.60 o 0 10 1 736.63 771.55 38.81 o 1 10 1 1519.88 1488.24 55.71 o 2 10 1 46.38 117.93 32.31 o 3 10 1 15.98 28.74 43.65 o 4 10 1 74.08 79.44 40.33 o -4 11 1 130.47 195.81 66.26 o -3 11 1 86.46 59.55 30.01 o -2 11 1 766.34 744.33 48.02 o -1 11 1 352.61 336.52 37.98 o 0 11 1 3238.45 3152.21 106.29 o 1 11 1 352.85 338.30 38.33 o 2 11 1 766.35 691.58 48.65 o 3 11 1 86.33 174.17 69.69 o 4 11 1 130.68 32.08 37.43 o -3 12 1 163.42 96.30 39.73 o -2 12 1 778.86 778.43 46.95 o -1 12 1 933.53 944.87 56.81 o 0 12 1 248.53 213.44 38.82 o 1 12 1 933.94 985.77 58.97 o 2 12 1 778.07 829.71 48.29 o 3 12 1 163.26 164.79 52.04 o -1 13 1 48.47 52.63 32.01 o 0 13 1 11.74 -3.93 35.72 o 1 13 1 48.58 24.97 31.55 o 1 0 2 11480.55 11276.34 149.98 o 2 0 2 2048.73 2134.66 32.51 o 3 0 2 3289.60 3554.57 61.37 o 4 0 2 127.93 127.62 12.79 o 5 0 2 220.38 218.42 15.90 o 6 0 2 655.29 624.64 40.69 o 7 0 2 372.43 386.08 72.45 o -7 1 2 133.18 183.12 65.21 o -6 1 2 548.69 600.49 51.25 o -5 1 2 428.42 438.92 20.49 o -4 1 2 1314.40 1385.78 33.64 o -3 1 2 769.25 781.98 16.48 o -2 1 2 3785.71 3690.57 51.05 o -1 1 2 6634.23 6621.77 93.19 o 1 1 2 6631.25 6821.19 88.74 o 2 1 2 3784.01 3748.27 63.21 o 3 1 2 768.01 771.62 18.48 o 4 1 2 1314.37 1392.51 44.90 o 5 1 2 427.91 470.21 21.86 o 6 1 2 548.70 564.87 33.52 o 7 1 2 133.28 146.08 60.05 o -7 2 2 87.39 73.42 71.09 o -6 2 2 164.78 169.36 27.58 o -5 2 2 239.06 272.42 18.38 o -4 2 2 780.48 782.81 20.60 o -3 2 2 3114.36 3039.42 47.08 o -2 2 2 2166.68 2053.79 28.99 o -1 2 2 2337.17 2437.73 35.91 o 0 2 2 3201.27 3334.49 51.58 o 1 2 2 2340.65 2353.50 34.16 o 2 2 2 2168.15 2019.16 30.21 o 3 2 2 3116.55 3077.90 46.93 o 4 2 2 779.74 760.89 24.41 o 5 2 2 239.09 263.21 30.02 o 6 2 2 164.82 183.89 26.55 o 7 2 2 87.43 113.80 44.53 o -6 3 2 30.21 11.29 33.10 o -5 3 2 687.62 689.95 22.86 o -4 3 2 1304.08 1254.90 27.17 o -3 3 2 2909.28 2798.48 42.28 o -2 3 2 827.93 737.02 23.43 o -1 3 2 1935.83 1907.23 30.56 o 0 3 2 4676.80 5088.47 73.88 o 1 3 2 1935.95 1948.86 27.97 o 2 3 2 828.18 726.15 14.34 o 3 3 2 2911.14 2833.20 44.27 o 4 3 2 1304.48 1306.80 26.81 o 5 3 2 687.41 672.63 37.61 o 6 3 2 30.11 34.03 23.82 o -6 4 2 104.02 162.76 53.45 o -5 4 2 697.24 665.55 29.14 o -4 4 2 2037.92 2026.10 39.97 o -3 4 2 2592.11 2572.92 44.32 o -2 4 2 4617.97 4773.60 72.56 o -1 4 2 4027.30 4354.91 65.18 o 0 4 2 895.34 912.95 17.27 o 1 4 2 4023.97 4383.37 59.32 o 2 4 2 4617.72 4765.75 67.54 o 3 4 2 2591.25 2547.34 46.77 o 4 4 2 2038.97 1975.56 36.49 o 5 4 2 697.26 695.92 29.57 o 6 4 2 103.99 157.98 55.82 o -6 5 2 299.09 339.76 47.71 o -5 5 2 172.26 171.81 25.13 o -4 5 2 368.99 339.56 16.65 o -3 5 2 1234.01 1211.03 27.69 o -2 5 2 990.08 987.64 21.27 o -1 5 2 1693.73 1766.16 33.33 o 0 5 2 4563.01 5030.75 72.13 o 1 5 2 1691.40 1736.23 29.40 o 2 5 2 990.65 962.85 20.34 o 3 5 2 1233.18 1265.38 28.62 o 4 5 2 370.31 362.70 19.26 o 5 5 2 173.02 161.42 20.32 o 6 5 2 298.85 347.07 49.71 o -6 6 2 578.31 500.98 54.38 o -5 6 2 663.50 698.40 82.00 o -4 6 2 464.78 486.24 32.04 o -3 6 2 1332.36 1297.98 41.19 o -2 6 2 1645.24 1615.42 32.19 o -1 6 2 2067.67 2071.58 42.10 o 0 6 2 2260.65 2254.15 37.44 o 1 6 2 2066.99 2064.30 36.79 o 2 6 2 1645.79 1645.77 30.66 o 3 6 2 1332.75 1356.68 37.92 o 4 6 2 464.62 483.16 28.13 o 5 6 2 663.70 684.99 40.34 o 6 6 2 578.01 568.67 57.15 o -6 7 2 310.35 302.85 36.68 o -5 7 2 292.16 319.87 34.97 o -4 7 2 242.26 267.35 30.71 o -3 7 2 188.85 172.81 13.60 o -2 7 2 551.82 533.49 22.04 o -1 7 2 2550.31 2649.13 57.12 o 0 7 2 2978.44 3039.20 63.77 o 1 7 2 2550.89 2617.85 56.15 o 2 7 2 552.77 516.78 16.38 o 3 7 2 188.60 205.38 17.26 o 4 7 2 242.33 273.57 29.87 o 5 7 2 291.79 314.60 34.38 o 6 7 2 310.20 362.61 78.99 o -5 8 2 276.04 284.24 43.46 o -4 8 2 84.79 92.84 29.30 o -3 8 2 716.29 739.17 36.17 o -2 8 2 953.44 930.49 30.51 o -1 8 2 2218.73 2289.66 58.72 o 0 8 2 1697.95 1703.78 47.88 o 1 8 2 2218.24 2293.93 52.59 o 2 8 2 953.20 940.86 27.47 o 3 8 2 717.05 658.16 28.77 o 4 8 2 84.71 84.49 27.53 o 5 8 2 276.19 291.68 42.18 o -5 9 2 386.56 361.13 43.97 o -4 9 2 788.26 893.93 51.64 o -3 9 2 481.81 508.01 28.94 o -2 9 2 417.74 446.34 27.25 o -1 9 2 1891.35 1879.23 60.27 o 0 9 2 1054.67 1071.02 43.70 o 1 9 2 1890.47 1844.96 52.46 o 2 9 2 417.03 464.56 26.35 o 3 9 2 482.03 555.64 38.51 o 4 9 2 788.06 876.49 51.74 o 5 9 2 386.90 441.68 49.93 o -4 10 2 548.07 502.46 53.47 o -3 10 2 1087.68 1042.16 54.07 o -2 10 2 1115.00 1102.15 41.91 o -1 10 2 511.18 554.89 35.35 o 0 10 2 26.93 91.94 41.43 o 1 10 2 511.12 532.53 40.17 o 2 10 2 1115.45 1156.88 48.86 o 3 10 2 1088.01 1178.59 69.56 o 4 10 2 548.11 525.05 58.68 o -4 11 2 386.53 389.42 71.92 o -3 11 2 597.79 625.62 46.85 o -2 11 2 900.73 735.11 48.37 o -1 11 2 307.05 340.47 92.07 o 0 11 2 31.15 -5.83 29.71 o 1 11 2 307.00 348.31 33.78 o 2 11 2 901.25 920.19 46.45 o 3 11 2 597.75 691.78 61.27 o 4 11 2 386.83 399.02 75.26 o -3 12 2 118.10 87.72 114.62 o -2 12 2 368.90 368.93 37.82 o -1 12 2 741.83 728.97 51.96 o 0 12 2 717.81 627.01 47.22 o 1 12 2 742.04 740.23 57.09 o 2 12 2 368.13 407.44 85.46 o 3 12 2 117.71 67.23 49.88 o -1 13 2 335.18 255.76 39.74 o 0 13 2 839.94 737.82 57.13 o 1 13 2 335.39 251.29 38.29 o 1 0 3 3155.74 3105.54 39.06 o 2 0 3 131.01 107.88 4.37 o 3 0 3 8560.64 8639.00 129.77 o 4 0 3 429.78 440.75 18.62 o 5 0 3 669.59 672.92 26.14 o 6 0 3 120.97 119.07 34.38 o 7 0 3 30.11 74.47 63.98 o -7 1 3 241.23 246.84 73.07 o -6 1 3 144.17 135.64 46.87 o -5 1 3 241.00 241.61 16.91 o -4 1 3 2671.60 2638.03 45.90 o -3 1 3 557.54 526.40 14.50 o -2 1 3 4709.54 4459.11 61.23 o -1 1 3 110.83 113.28 3.61 o 0 1 3 3897.27 3911.06 50.41 o 1 1 3 111.33 113.94 3.97 o 2 1 3 4707.81 4488.18 67.29 o 3 1 3 557.19 536.63 17.70 o 4 1 3 2671.87 2703.02 66.35 o 5 1 3 241.14 247.59 24.84 o 6 1 3 143.98 189.59 42.98 o 7 1 3 241.28 281.55 66.79 o -7 2 3 57.90 87.28 64.99 o -6 2 3 297.97 284.33 33.12 o -5 2 3 473.90 509.54 23.20 o -4 2 3 948.69 987.53 25.87 o -3 2 3 941.82 866.96 19.11 o -2 2 3 2410.56 2389.82 36.56 o -1 2 3 859.62 838.61 13.82 o 0 2 3 18614.07 19839.78 290.15 o 1 2 3 860.99 853.02 14.65 o 2 2 3 2407.72 2359.81 31.66 o 3 2 3 941.43 880.78 17.39 o 4 2 3 948.95 952.71 46.88 o 5 2 3 474.07 510.63 36.70 o 6 2 3 297.82 298.18 29.82 o 7 2 3 58.06 95.71 63.54 o -6 3 3 335.16 400.01 45.96 o -5 3 3 368.80 376.35 18.24 o -4 3 3 26.60 29.02 9.02 o -3 3 3 384.35 394.41 10.74 o -2 3 3 1425.59 1446.80 22.58 o -1 3 3 10879.35 11478.66 160.87 o 0 3 3 2304.25 2415.39 38.01 o 1 3 3 10879.50 11566.82 152.86 o 2 3 3 1426.76 1442.55 22.61 o 3 3 3 384.64 389.01 10.32 o 4 3 3 26.61 9.40 6.67 o 5 3 3 368.45 465.05 33.42 o 6 3 3 334.92 348.07 34.18 o -6 4 3 566.34 587.65 86.36 o -5 4 3 1090.60 1130.68 40.38 o -4 4 3 1082.95 1108.12 26.10 o -3 4 3 251.99 266.21 10.94 o -2 4 3 2398.11 2410.26 38.97 o -1 4 3 2144.19 2271.12 39.45 o 0 4 3 5531.97 5597.88 78.12 o 1 4 3 2143.33 2240.17 33.10 o 2 4 3 2398.18 2400.04 37.53 o 3 4 3 251.53 268.97 13.06 o 4 4 3 1083.15 1079.95 30.94 o 5 4 3 1091.62 1098.24 44.58 o 6 4 3 565.91 663.27 53.98 o -6 5 3 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