#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236911.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_2236911_Fobs loop_ _publ_author_name 'G\"und\"uz, Miyase G\"ozde' 'Butcher, Ray J.' '\"Ozt\"urk Yildirim, Sema' 'El-Khouly, Ahmed' '\,Safak, Cihat' '\,Sim\,sek, Rahime' _publ_section_title ; Ethyl 4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate ; _journal_coeditor_code HG5269 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3404 _journal_page_last o3405 _journal_volume 68 _journal_year 2012 _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 105.582 _cell_angle_gamma 90.000 _cell_length_a 14.0044 _cell_length_b 16.8802 _cell_length_c 18.8341 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7955 _[local]_cod_data_source_file hg5269Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HU-5j' _shelx_refln_list_code 4 _shelx_f_calc_maximum 469.16 _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 2 0 0 124573.66 106129.97 386.64 o 3 0 0 26.57 42.38 13.09 o 4 0 0 48466.10 50880.07 433.29 o 5 0 0 5.74 78.05 21.80 o 6 0 0 10576.75 11135.03 269.46 o 7 0 0 2.37 21.64 21.36 o 8 0 0 15461.14 14763.99 377.49 o 9 0 0 40.71 79.12 24.78 o 10 0 0 4382.90 5088.21 267.26 o 11 0 0 98.85 102.60 18.61 o 12 0 0 708.38 531.75 41.32 o 13 0 0 0.07 12.89 8.64 o 14 0 0 4130.95 4434.58 106.30 o 15 0 0 16.72 23.40 7.29 o 16 0 0 80.81 118.18 21.54 o 1 1 0 2.57 16.35 2.51 o 2 1 0 4849.12 4330.29 85.67 o 3 1 0 801.31 895.97 34.33 o 4 1 0 11925.97 12709.55 155.22 o 5 1 0 336.22 228.43 31.28 o 6 1 0 21141.90 23662.71 278.28 o 7 1 0 331.08 475.98 47.05 o 8 1 0 4288.36 4257.41 119.13 o 9 1 0 750.16 856.26 73.46 o 10 1 0 4559.34 4193.79 246.63 o 11 1 0 125.78 133.08 14.73 o 12 1 0 710.31 745.42 34.08 o 13 1 0 4.59 5.22 7.87 o 14 1 0 123.21 131.23 20.12 o 15 1 0 1.23 0.25 6.25 o 16 1 0 721.43 686.19 32.87 o 0 2 0 4263.77 4028.97 52.05 o 1 2 0 22017.00 19856.75 356.18 o 2 2 0 246.68 193.20 11.67 o 3 2 0 27781.27 28579.82 867.01 o 4 2 0 26661.76 25830.28 227.47 o 5 2 0 46.63 93.71 18.99 o 6 2 0 4327.33 5248.57 149.40 o 7 2 0 2522.21 3073.03 125.73 o 8 2 0 2525.32 2778.51 136.29 o 9 2 0 189.12 237.61 59.44 o 10 2 0 2100.58 2148.21 177.24 o 11 2 0 1730.82 1636.80 66.73 o 12 2 0 48.95 74.08 18.26 o 13 2 0 287.79 378.02 36.26 o 14 2 0 224.03 205.41 38.22 o 15 2 0 118.42 103.15 13.21 o 16 2 0 7.93 8.47 7.50 o 1 3 0 28195.60 24889.68 1022.88 o 2 3 0 5769.57 7083.26 288.12 o 3 3 0 10893.48 12201.63 332.58 o 4 3 0 350.20 331.07 23.85 o 5 3 0 38245.31 42405.42 1248.87 o 6 3 0 24.33 58.89 15.95 o 7 3 0 862.51 670.00 79.69 o 8 3 0 38.02 83.10 37.75 o 9 3 0 11887.82 12133.88 402.02 o 10 3 0 7.04 47.12 13.84 o 11 3 0 226.37 142.96 21.49 o 12 3 0 21.08 31.68 12.72 o 13 3 0 224.86 189.62 26.93 o 14 3 0 3.27 24.40 8.89 o 15 3 0 1211.90 1259.75 73.35 o 16 3 0 4.39 4.20 5.92 o 0 4 0 626.44 623.73 29.57 o 1 4 0 24236.05 25004.92 129.69 o 3 4 0 1902.30 2304.93 57.45 o 4 4 0 36.73 44.87 11.78 o 5 4 0 3818.60 4742.19 186.51 o 6 4 0 6.27 43.06 15.12 o 7 4 0 17098.42 16204.29 409.58 o 8 4 0 365.00 209.63 53.16 o 9 4 0 66.34 131.78 45.23 o 10 4 0 2.50 39.12 13.30 o 11 4 0 899.00 790.54 53.72 o 12 4 0 12.26 36.72 17.29 o 13 4 0 19.06 38.26 10.80 o 14 4 0 2.88 5.68 10.00 o 15 4 0 459.50 424.90 32.77 o 16 4 0 8.65 19.59 7.35 o 1 5 0 68611.52 75392.20 1830.44 o 2 5 0 1649.54 1913.76 92.54 o 3 5 0 5826.99 6086.84 169.18 o 4 5 0 1079.83 1385.65 73.19 o 5 5 0 16963.13 17616.41 384.14 o 6 5 0 67.46 85.46 24.25 o 7 5 0 172.01 144.77 43.23 o 8 5 0 1014.08 867.78 107.51 o 9 5 0 994.35 1017.98 121.86 o 10 5 0 14.28 49.75 71.70 o 11 5 0 4476.90 4749.91 132.55 o 12 5 0 150.07 159.41 27.21 o 13 5 0 2767.97 3026.37 103.39 o 14 5 0 72.57 94.85 18.99 o 15 5 0 75.88 83.61 15.89 o 16 5 0 13.20 10.52 10.53 o 0 6 0 387.82 511.72 35.22 o 1 6 0 2096.48 2447.52 47.39 o 2 6 0 2866.14 2905.21 89.11 o 3 6 0 60.49 32.07 16.42 o 4 6 0 6497.27 6952.01 169.35 o 5 6 0 1822.85 2261.29 107.65 o 6 6 0 1223.92 1356.10 93.53 o 7 6 0 2258.89 2047.85 155.17 o 8 6 0 291.99 212.27 57.74 o 9 6 0 2435.81 2521.66 103.17 o 10 6 0 1416.19 1398.30 104.60 o 11 6 0 60.77 75.59 19.32 o 12 6 0 11.53 22.88 14.29 o 13 6 0 62.03 73.46 18.33 o 14 6 0 101.39 139.66 22.21 o 15 6 0 0.34 0.97 6.63 o 16 6 0 0.05 0.09 4.30 o 1 7 0 1732.53 2103.26 97.99 o 2 7 0 36196.96 37862.23 2492.37 o 3 7 0 2216.33 2854.80 104.40 o 4 7 0 18661.05 20480.18 607.52 o 5 7 0 241.59 253.17 38.76 o 6 7 0 4072.69 3770.31 157.44 o 7 7 0 92.57 146.29 35.77 o 8 7 0 6157.51 6120.62 291.11 o 9 7 0 290.73 374.00 42.79 o 10 7 0 2557.46 2630.56 100.23 o 11 7 0 108.08 126.28 23.61 o 12 7 0 1670.64 1706.78 82.01 o 13 7 0 0.14 15.95 11.34 o 14 7 0 67.40 80.37 16.90 o 15 7 0 1.07 6.41 8.14 o 16 7 0 668.87 622.29 25.84 o 0 8 0 4181.78 3505.47 105.19 o 1 8 0 820.42 779.36 68.91 o 2 8 0 36063.66 42444.43 2989.25 o 3 8 0 434.10 435.51 43.69 o 4 8 0 17162.97 18186.68 791.45 o 5 8 0 99.10 94.51 25.16 o 6 8 0 4730.15 4606.78 181.14 o 7 8 0 143.23 111.05 33.64 o 8 8 0 3754.11 3740.85 170.56 o 9 8 0 99.88 86.55 13.42 o 10 8 0 3941.07 4266.86 129.33 o 11 8 0 43.48 41.65 15.57 o 12 8 0 1395.42 1592.10 77.61 o 13 8 0 10.50 13.14 9.95 o 14 8 0 1267.25 1332.10 58.90 o 15 8 0 25.07 31.02 7.66 o 1 9 0 1189.53 1337.27 126.48 o 2 9 0 7364.72 8344.28 776.56 o 3 9 0 839.52 1072.80 103.43 o 4 9 0 1821.41 2140.73 109.47 o 5 9 0 23.17 46.33 19.38 o 6 9 0 2072.67 1919.24 121.39 o 7 9 0 87.94 27.36 20.44 o 8 9 0 2778.73 2987.11 56.26 o 9 9 0 33.89 41.69 15.16 o 10 9 0 1055.58 1068.80 64.26 o 11 9 0 0.73 -0.38 10.43 o 12 9 0 222.64 198.04 27.56 o 13 9 0 41.72 64.70 16.50 o 14 9 0 429.82 499.77 33.33 o 15 9 0 69.84 80.87 7.30 o 0 10 0 3772.73 3566.86 215.41 o 1 10 0 4.78 173.92 56.12 o 2 10 0 234.08 307.27 67.53 o 3 10 0 2353.18 2407.00 227.55 o 4 10 0 3527.18 3726.71 269.68 o 5 10 0 3290.66 3440.18 153.95 o 6 10 0 754.39 696.66 78.99 o 7 10 0 341.08 310.89 22.50 o 8 10 0 1245.70 1342.75 47.62 o 9 10 0 1950.06 1944.96 60.13 o 10 10 0 123.25 91.79 20.53 o 11 10 0 1840.81 1852.16 81.03 o 12 10 0 68.60 67.08 16.67 o 13 10 0 85.01 86.77 16.03 o 14 10 0 55.61 53.62 8.31 o 1 11 0 7.32 186.38 41.83 o 2 11 0 1217.36 1019.31 125.37 o 3 11 0 3557.74 3298.73 238.14 o 4 11 0 92.12 127.55 50.56 o 5 11 0 1639.49 1419.31 75.42 o 6 11 0 46.68 46.61 9.82 o 7 11 0 102.58 144.26 18.47 o 8 11 0 162.50 161.17 15.70 o 9 11 0 1294.11 1197.91 46.66 o 10 11 0 7.55 11.47 9.38 o 11 11 0 123.82 85.89 18.45 o 12 11 0 8.68 -1.29 8.18 o 13 11 0 341.64 346.70 19.79 o 14 11 0 107.40 86.52 10.93 o 0 12 0 346.20 281.27 67.93 o 1 12 0 489.71 500.63 63.74 o 2 12 0 749.28 714.69 76.85 o 3 12 0 14060.06 13448.81 501.72 o 4 12 0 335.96 332.54 21.57 o 5 12 0 2293.24 2562.56 56.18 o 6 12 0 10.47 19.01 8.50 o 7 12 0 3165.47 2806.62 79.72 o 8 12 0 104.92 181.81 29.14 o 9 12 0 195.22 158.97 17.83 o 10 12 0 25.61 19.71 8.89 o 11 12 0 624.75 693.97 32.70 o 12 12 0 2.80 5.85 7.91 o 13 12 0 41.76 11.12 6.52 o 1 13 0 1218.50 951.40 55.09 o 2 13 0 44.14 76.94 20.37 o 3 13 0 63.22 55.78 12.18 o 4 13 0 536.72 642.84 25.24 o 5 13 0 2.56 29.64 8.53 o 6 13 0 14.73 38.92 13.58 o 7 13 0 0.16 25.04 9.73 o 8 13 0 119.36 82.08 15.23 o 9 13 0 141.48 120.05 16.88 o 10 13 0 73.27 105.98 15.27 o 11 13 0 5.87 15.35 11.32 o 12 13 0 2.90 8.88 7.43 o 13 13 0 456.33 338.10 20.53 o 0 14 0 166.51 159.61 23.73 o 1 14 0 2433.32 2476.67 66.87 o 2 14 0 625.27 497.37 26.44 o 3 14 0 670.99 650.02 32.92 o 4 14 0 3056.47 2677.45 78.07 o 5 14 0 198.36 186.81 15.60 o 6 14 0 548.41 397.98 31.33 o 7 14 0 350.63 338.38 28.39 o 8 14 0 177.05 155.54 19.72 o 9 14 0 31.56 31.50 9.59 o 10 14 0 327.77 273.17 20.85 o 11 14 0 4.73 7.11 7.72 o 12 14 0 38.12 21.02 6.82 o 1 15 0 443.78 442.48 32.63 o 2 15 0 2886.53 2660.24 78.98 o 3 15 0 590.81 588.70 31.60 o 4 15 0 4273.62 3724.23 92.87 o 5 15 0 292.95 285.47 22.49 o 6 15 0 1177.61 1069.66 49.39 o 7 15 0 117.86 128.80 18.49 o 8 15 0 2.88 -0.77 8.11 o 9 15 0 12.75 15.34 7.27 o 10 15 0 0.45 3.00 5.59 o 11 15 0 28.66 42.74 10.03 o 0 16 0 574.02 576.71 35.59 o 1 16 0 43.08 22.03 9.62 o 2 16 0 64.71 95.61 17.21 o 3 16 0 114.06 149.49 22.29 o 4 16 0 1321.52 1188.14 53.20 o 5 16 0 69.20 43.62 12.91 o 6 16 0 1377.70 1536.81 56.83 o 7 16 0 8.17 13.42 8.06 o 8 16 0 9.00 12.55 7.61 o 9 16 0 23.44 26.23 7.59 o 10 16 0 0.51 -5.22 6.69 o 1 17 0 30.56 10.61 8.33 o 2 17 0 111.32 70.96 14.53 o 3 17 0 562.22 533.66 34.54 o 4 17 0 135.87 120.14 21.40 o 5 17 0 5.07 17.19 13.94 o 6 17 0 241.78 265.43 31.67 o 7 17 0 187.72 221.19 27.28 o 8 17 0 321.33 304.05 28.55 o 9 17 0 19.17 41.32 11.94 o 0 18 0 364.14 355.23 24.72 o 1 18 0 0.13 8.64 7.24 o 2 18 0 104.46 109.78 12.76 o 3 18 0 6.82 12.00 6.93 o 4 18 0 347.78 350.38 35.23 o 5 18 0 263.62 265.85 30.06 o 6 18 0 8.25 26.01 12.31 o 7 18 0 310.74 386.20 30.94 o 8 18 0 18.22 25.22 9.58 o 1 19 0 93.73 124.41 11.92 o 2 19 0 0.42 6.59 5.64 o 3 19 0 2.15 5.59 6.94 o 4 19 0 0.07 1.26 6.37 o 5 19 0 466.30 364.18 21.15 o 6 19 0 99.23 114.70 11.55 o 7 19 0 8.88 13.21 4.69 o 0 20 0 28.55 30.77 12.62 o 1 20 0 347.45 353.97 21.55 o 2 20 0 30.18 31.75 7.07 o 3 20 0 39.82 21.94 6.33 o 4 20 0 72.95 118.98 10.93 o 5 20 0 28.56 12.69 4.71 o -16 1 1 103.90 90.24 10.06 o -15 1 1 478.83 487.97 23.38 o -14 1 1 157.95 163.06 22.46 o -13 1 1 173.11 241.59 19.07 o -12 1 1 430.06 420.49 41.77 o -11 1 1 292.71 324.43 28.66 o -10 1 1 2.77 -32.51 32.51 o -9 1 1 2662.75 2713.25 100.67 o -8 1 1 2392.18 2548.10 108.70 o -7 1 1 10363.49 11872.54 209.69 o -6 1 1 527.83 599.52 43.66 o -5 1 1 2663.35 2406.47 74.03 o -4 1 1 3920.24 4179.23 82.72 o -3 1 1 1995.21 1821.03 39.11 o -2 1 1 194.94 244.70 11.00 o 0 1 1 26.80 56.30 7.09 o 1 1 1 112.52 102.04 9.34 o 2 1 1 90.74 104.43 11.35 o 3 1 1 14470.35 13880.24 149.82 o 4 1 1 1430.41 1678.31 62.62 o 5 1 1 1743.35 1771.74 73.51 o 6 1 1 2373.31 2581.83 81.27 o 7 1 1 2422.54 1835.77 93.84 o 8 1 1 65.71 42.66 18.41 o 9 1 1 6256.56 6615.44 209.38 o 10 1 1 1140.42 1082.15 32.95 o 11 1 1 2411.18 2223.58 64.94 o 12 1 1 267.98 229.83 19.49 o 13 1 1 307.48 336.72 22.46 o 14 1 1 49.16 43.68 8.83 o 15 1 1 131.32 102.88 25.07 o 16 1 1 2.13 -2.56 7.78 o -16 2 1 102.26 111.50 10.43 o -15 2 1 68.10 46.78 12.40 o -14 2 1 871.62 822.58 39.59 o -13 2 1 565.74 604.35 45.49 o -12 2 1 1932.36 1744.51 76.97 o -11 2 1 1614.16 1580.57 68.15 o -10 2 1 4551.51 4599.13 255.18 o -9 2 1 756.98 633.41 89.43 o -8 2 1 701.49 892.33 53.00 o -7 2 1 2919.24 3063.03 109.77 o -6 2 1 3650.42 4211.30 113.61 o -5 2 1 4145.46 4366.13 168.29 o -4 2 1 2974.93 2746.38 68.68 o -3 2 1 31629.70 31192.97 165.22 o -2 2 1 3530.89 4395.46 287.80 o -1 2 1 9328.98 8832.77 109.41 o 0 2 1 3428.54 3296.03 141.65 o 1 2 1 12037.92 11849.45 441.07 o 2 2 1 13925.59 15887.70 594.45 o 3 2 1 1.96 26.34 8.82 o 4 2 1 14359.76 16260.04 466.43 o 5 2 1 1902.85 1561.25 72.04 o 7 2 1 61.05 209.07 31.59 o 8 2 1 3614.14 4231.18 200.46 o 9 2 1 4487.43 4056.97 234.05 o 10 2 1 65.64 135.42 15.59 o 11 2 1 1.61 2.36 11.30 o 12 2 1 812.92 770.94 52.88 o 13 2 1 101.33 84.26 18.27 o 14 2 1 19.02 25.39 9.47 o 15 2 1 0.84 5.04 9.00 o 16 2 1 104.75 90.22 16.84 o -16 3 1 2.44 5.96 5.66 o -15 3 1 740.50 800.48 72.16 o -14 3 1 108.23 83.90 18.05 o -13 3 1 171.57 207.97 23.06 o -12 3 1 1006.67 832.03 54.05 o -11 3 1 171.71 152.72 65.36 o -10 3 1 731.70 779.30 74.78 o -9 3 1 1302.18 1345.33 131.24 o -8 3 1 34.63 11.47 15.24 o -7 3 1 1154.64 1308.36 71.96 o -6 3 1 118.13 86.74 18.04 o -5 3 1 5552.30 5901.70 93.37 o -4 3 1 90.19 162.55 18.68 o -3 3 1 552.92 906.17 243.65 o -2 3 1 20463.43 20152.60 604.90 o -1 3 1 25927.02 22568.28 202.03 o 0 3 1 8044.73 7803.92 375.65 o 1 3 1 2318.40 2317.54 124.96 o 2 3 1 28632.04 32184.73 1435.47 o 3 3 1 8736.13 9821.84 125.64 o 4 3 1 71.49 27.31 13.30 o 5 3 1 730.18 659.88 47.36 o 6 3 1 374.42 358.98 39.64 o 7 3 1 988.61 673.95 81.58 o 8 3 1 5144.34 5040.95 252.77 o 9 3 1 915.70 840.96 113.23 o 10 3 1 6.86 42.23 14.39 o 11 3 1 1263.07 1153.31 63.51 o 12 3 1 897.64 785.63 54.28 o 13 3 1 64.95 104.15 20.13 o 14 3 1 15.49 7.76 20.93 o 15 3 1 6.06 10.78 8.36 o 16 3 1 62.35 77.69 9.70 o -16 4 1 40.05 36.06 7.93 o -15 4 1 24.16 38.81 11.58 o -14 4 1 3.87 1.51 17.14 o -13 4 1 30.00 55.35 14.90 o -12 4 1 1659.11 1495.33 55.72 o -11 4 1 56.88 32.72 88.83 o -10 4 1 2190.01 2282.81 96.09 o -9 4 1 3.67 50.22 41.46 o -8 4 1 5.34 43.35 35.79 o -7 4 1 279.98 383.05 65.52 o -6 4 1 6.12 79.28 24.50 o -5 4 1 731.82 513.87 37.86 o -3 4 1 634.59 817.12 45.14 o -2 4 1 33987.60 37517.09 332.57 o -1 4 1 10.97 15.65 5.50 o 0 4 1 61135.05 61794.71 906.65 o 2 4 1 929.40 1016.29 38.38 o 3 4 1 66.08 118.85 19.76 o 4 4 1 13.61 75.69 17.97 o 5 4 1 118.51 68.44 16.45 o 6 4 1 785.23 950.98 91.67 o 7 4 1 0.14 29.11 30.12 o 8 4 1 30.86 90.94 39.38 o 9 4 1 275.29 216.67 56.02 o 10 4 1 476.52 413.35 25.21 o 11 4 1 9.99 33.43 15.75 o 12 4 1 1057.99 965.54 60.54 o 13 4 1 143.10 189.87 27.86 o 14 4 1 386.04 335.28 33.37 o 15 4 1 2.75 1.78 7.09 o 16 4 1 6.29 6.08 12.66 o -16 5 1 206.52 228.04 17.45 o -15 5 1 246.48 243.06 25.34 o -14 5 1 458.56 537.65 41.50 o -13 5 1 271.82 279.30 33.74 o -12 5 1 550.58 590.85 47.67 o -11 5 1 1671.57 1800.82 81.46 o -10 5 1 1809.17 1621.57 98.31 o -9 5 1 215.12 260.63 60.95 o -8 5 1 19606.60 17795.79 469.97 o -7 5 1 932.05 965.53 103.81 o -6 5 1 427.00 327.48 44.32 o -5 5 1 494.03 751.31 59.21 o -4 5 1 8588.89 8851.39 274.54 o -3 5 1 89.60 122.94 21.88 o -2 5 1 21961.94 21435.01 679.01 o -1 5 1 3544.91 3599.05 155.04 o 0 5 1 49825.45 50483.32 341.93 o 1 5 1 14550.29 16009.28 443.50 o 2 5 1 1601.12 1413.60 135.68 o 3 5 1 372.22 495.44 27.15 o 5 5 1 78.58 96.85 25.48 o 6 5 1 6454.45 7196.61 268.66 o 7 5 1 312.33 382.63 70.49 o 8 5 1 722.42 656.02 98.74 o 9 5 1 7.04 70.11 38.36 o 10 5 1 63.81 71.11 16.15 o 11 5 1 0.36 12.13 12.33 o 12 5 1 73.68 94.53 22.55 o 13 5 1 39.05 29.04 14.71 o 14 5 1 97.20 119.88 20.73 o 15 5 1 13.21 25.08 9.66 o 16 5 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