#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181290 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236864.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_2236864_Fobs loop_ _publ_author_name 'Garudachari, B.' 'Islor, Arun M.' 'Vijesh, A. M.' 'Gerber, Thomas' 'Hosten, Eric' 'Betz, Richard' _publ_section_title ; Ethyl 3-(2-ethoxy-2-oxoethoxy)-6-(trifluoromethyl)furo[3,2-c]quinoline-2-carboxylate ; _journal_coeditor_code FJ2605 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3389 _journal_page_last o3390 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.895 _cell_angle_beta 97.098 _cell_angle_gamma 116.035 _cell_length_a 8.9167 _cell_length_b 8.9223 _cell_length_c 13.4125 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7450 _cod_data_source_file fj2605Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ca232_ma in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.67 _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, -z' 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 1925.56 1863.98 10.35 o 3 0 0 30.59 46.73 0.29 o 4 0 0 220.43 224.59 1.25 o 5 0 0 26.34 25.27 0.28 o 6 0 0 2.17 1.72 0.12 o 7 0 0 9.48 9.36 0.26 o 8 0 0 234.79 235.44 2.03 o 9 0 0 57.28 61.52 2.26 o 10 0 0 0.08 -0.48 0.56 o -10 1 0 5.03 4.29 0.63 o -9 1 0 104.37 95.97 1.60 o -8 1 0 26.03 24.72 0.42 o -7 1 0 330.61 334.21 4.06 o -6 1 0 77.87 83.96 0.66 o -5 1 0 5.60 8.67 0.33 o -4 1 0 70.97 78.30 0.54 o -3 1 0 1029.82 1045.51 6.93 o -2 1 0 34.01 27.47 0.27 o -1 1 0 400.97 363.13 10.95 o 0 1 0 6.45 4.16 0.12 o 1 1 0 2645.94 2516.20 36.64 o 2 1 0 278.74 264.78 1.25 o 3 1 0 146.38 167.76 0.93 o 4 1 0 51.02 42.23 0.31 o 5 1 0 49.11 55.44 0.42 o 6 1 0 65.64 62.66 0.49 o 7 1 0 182.17 183.04 1.39 o 8 1 0 3.64 3.45 0.24 o 9 1 0 35.40 35.08 1.27 o -11 2 0 0.02 0.08 0.56 o -10 2 0 41.44 39.10 0.95 o -9 2 0 14.17 12.02 0.50 o -8 2 0 103.12 98.03 1.13 o -7 2 0 69.49 79.14 0.69 o -6 2 0 0.09 0.30 0.10 o -5 2 0 0.30 -0.07 0.07 o -4 2 0 518.70 503.71 3.17 o -3 2 0 1162.13 1154.59 7.21 o -2 2 0 3501.08 3302.02 41.39 o -1 2 0 2540.26 2425.97 31.45 o 0 2 0 530.61 512.31 3.80 o 1 2 0 374.45 378.44 3.76 o 2 2 0 631.42 622.78 3.32 o 3 2 0 233.00 216.14 1.27 o 4 2 0 27.86 27.51 0.24 o 5 2 0 47.10 45.40 0.33 o 6 2 0 47.45 47.39 0.41 o 7 2 0 8.72 8.10 0.33 o 8 2 0 2.75 2.78 0.32 o 9 2 0 2.93 2.78 0.56 o -11 3 0 9.52 11.36 0.67 o -10 3 0 0.05 -0.12 0.34 o -9 3 0 94.72 96.12 1.13 o -8 3 0 56.56 58.50 0.76 o -7 3 0 113.62 119.16 2.15 o -6 3 0 465.13 499.57 3.90 o -5 3 0 211.24 212.48 1.47 o -4 3 0 71.87 75.88 0.54 o -3 3 0 469.20 497.52 2.99 o -2 3 0 23.19 25.41 0.20 o -1 3 0 45.60 43.36 0.36 o 0 3 0 214.72 225.05 2.05 o 1 3 0 108.59 129.44 0.99 o 2 3 0 130.54 145.20 0.85 o 3 3 0 0.20 -0.07 0.07 o 4 3 0 75.66 68.72 0.53 o 5 3 0 511.38 495.29 3.54 o 6 3 0 80.73 80.97 0.95 o 7 3 0 2.84 2.91 0.29 o 8 3 0 1.53 2.30 0.36 o -11 4 0 0.52 0.36 0.39 o -10 4 0 6.18 5.09 0.38 o -9 4 0 0.09 -0.09 0.19 o -8 4 0 90.47 89.81 1.09 o -7 4 0 150.84 147.40 1.39 o -6 4 0 166.72 152.01 1.23 o -5 4 0 214.70 231.43 1.59 o -4 4 0 268.90 291.81 1.76 o -3 4 0 81.28 74.76 0.55 o -2 4 0 148.53 146.86 0.97 o -1 4 0 31.07 32.61 0.29 o 0 4 0 1232.13 1323.95 11.85 o 1 4 0 666.80 660.06 5.65 o 2 4 0 777.05 835.76 5.34 o 3 4 0 79.31 69.66 0.64 o 4 4 0 301.47 301.94 2.34 o 5 4 0 76.22 79.28 0.82 o 6 4 0 13.78 14.88 0.44 o 7 4 0 63.85 72.00 1.12 o -11 5 0 89.32 96.48 4.29 o -10 5 0 125.60 130.70 1.78 o -9 5 0 9.34 9.40 0.62 o -8 5 0 0.62 0.42 0.24 o -7 5 0 23.56 21.86 0.32 o -6 5 0 20.10 19.42 0.30 o -5 5 0 8.31 11.93 0.28 o -4 5 0 872.67 940.63 6.74 o -3 5 0 4.36 8.47 0.16 o -2 5 0 370.66 383.98 2.63 o -1 5 0 471.46 537.35 3.67 o 0 5 0 4.43 6.53 0.32 o 1 5 0 17.93 28.54 0.32 o 2 5 0 27.00 20.70 0.41 o 3 5 0 525.43 522.11 5.43 o 4 5 0 11.25 9.39 0.28 o 5 5 0 58.39 59.02 1.05 o 6 5 0 3.01 3.17 0.30 o -11 6 0 136.34 145.43 2.36 o -10 6 0 198.18 201.31 2.50 o -9 6 0 25.35 27.04 0.63 o -8 6 0 0.01 -0.14 0.17 o -7 6 0 72.99 74.68 0.73 o -6 6 0 138.40 150.83 1.28 o -5 6 0 63.72 70.55 0.57 o -4 6 0 342.04 343.67 2.51 o -3 6 0 103.83 118.71 0.91 o -2 6 0 47.29 48.58 0.49 o -1 6 0 205.90 179.83 2.14 o 0 6 0 175.36 174.91 2.32 o 1 6 0 53.85 55.08 1.46 o 2 6 0 5.70 4.74 0.13 o 3 6 0 100.57 93.19 0.90 o 4 6 0 30.22 32.90 0.54 o 5 6 0 44.76 44.30 0.97 o -11 7 0 51.97 55.83 1.51 o -10 7 0 1.79 1.56 0.27 o -9 7 0 1.28 1.36 0.25 o -8 7 0 1.49 0.37 0.18 o -7 7 0 2.82 2.50 0.18 o -6 7 0 1.73 3.15 0.13 o -5 7 0 38.87 32.92 0.34 o -4 7 0 33.81 34.44 0.36 o -3 7 0 0.43 0.16 0.08 o -2 7 0 8.91 5.44 0.16 o -1 7 0 12.35 9.61 0.79 o 0 7 0 169.38 167.41 2.43 o 1 7 0 1.16 1.88 0.56 o 2 7 0 78.43 73.94 0.74 o 3 7 0 2.88 1.88 0.16 o 4 7 0 37.66 40.13 1.11 o -11 8 0 0.77 0.04 0.56 o -10 8 0 43.49 42.87 1.07 o -9 8 0 0.00 -0.30 0.30 o -8 8 0 0.39 0.10 0.24 o -7 8 0 5.42 3.65 0.20 o -6 8 0 27.93 26.37 0.39 o -5 8 0 241.98 237.02 2.11 o -4 8 0 16.80 14.99 0.30 o -3 8 0 154.58 146.80 1.32 o -2 8 0 34.51 29.66 0.50 o -1 8 0 0.61 -0.48 0.48 o 0 8 0 6.03 4.84 0.56 o 1 8 0 15.17 15.00 0.79 o 2 8 0 27.75 27.67 0.60 o 3 8 0 0.02 -0.03 0.21 o -10 9 0 47.26 51.13 1.21 o -9 9 0 3.65 2.37 0.39 o -8 9 0 0.26 -0.13 0.33 o -7 9 0 2.59 2.01 0.22 o -6 9 0 43.09 42.09 0.96 o -5 9 0 8.59 8.06 0.47 o -4 9 0 6.33 5.68 0.26 o -3 9 0 86.60 84.29 1.21 o -2 9 0 268.45 246.33 4.68 o 0 9 0 5.56 5.00 0.63 o 1 9 0 0.00 -0.48 0.48 o 2 9 0 9.65 11.87 0.43 o -10 10 0 6.32 7.69 0.60 o -9 10 0 4.50 3.92 0.52 o -8 10 0 71.21 79.05 1.25 o -7 10 0 15.43 20.27 0.50 o -6 10 0 140.58 147.91 1.59 o -5 10 0 1.91 2.20 0.21 o -4 10 0 67.25 58.67 0.86 o -3 10 0 5.91 4.46 0.28 o -2 10 0 2.00 1.32 0.17 o -8 11 0 29.19 26.69 1.41 o -7 11 0 23.33 26.66 0.66 o -6 11 0 1.24 1.19 0.22 o -5 11 0 7.06 6.74 0.31 o -4 11 0 5.06 3.78 0.28 o -3 11 0 4.18 4.80 0.48 o -2 11 0 18.06 17.78 0.56 o 2 -11 1 4.30 3.99 0.25 o 3 -11 1 12.64 9.76 0.36 o 4 -11 1 11.12 10.17 0.45 o 5 -11 1 5.93 5.91 0.31 o 6 -11 1 30.38 30.51 0.56 o 7 -11 1 20.88 20.27 0.61 o 8 -11 1 166.58 179.56 2.29 o 2 -10 1 0.06 0.16 0.24 o 3 -10 1 39.60 35.00 0.95 o 4 -10 1 71.20 73.31 1.02 o 5 -10 1 6.09 5.89 0.34 o 6 -10 1 10.39 8.66 0.54 o 7 -10 1 24.13 26.00 0.74 o 8 -10 1 35.15 38.13 0.79 o 9 -10 1 19.60 19.62 0.95 o 10 -10 1 1.50 0.83 0.67 o -2 -9 1 24.92 24.93 0.44 o 2 -9 1 424.02 424.18 7.86 o 3 -9 1 15.90 15.02 0.37 o 4 -9 1 2.10 1.20 0.20 o 5 -9 1 150.25 154.49 1.91 o 6 -9 1 49.98 50.22 0.72 o 7 -9 1 6.78 6.26 0.48 o 8 -9 1 12.93 12.90 0.51 o 9 -9 1 1.19 0.83 0.39 o 10 -9 1 1.39 1.35 0.39 o -3 -8 1 16.35 17.07 0.41 o -2 -8 1 27.39 25.70 0.65 o -1 -8 1 0.03 -0.48 0.48 o 0 -8 1 29.15 27.30 0.95 o 1 -8 1 66.33 63.49 1.59 o 2 -8 1 44.99 43.14 0.45 o 3 -8 1 35.77 31.28 0.38 o 4 -8 1 2.30 2.05 0.15 o 5 -8 1 3.89 3.87 0.19 o 6 -8 1 0.09 0.01 0.13 o 7 -8 1 133.82 131.16 1.52 o 8 -8 1 10.13 7.48 0.31 o 9 -8 1 88.42 90.26 1.31 o 10 -8 1 1.67 1.57 0.32 o 11 -8 1 19.53 21.86 0.87 o -5 -7 1 15.82 18.37 0.63 o -4 -7 1 87.68 90.41 1.16 o -3 -7 1 9.92 8.76 0.25 o -2 -7 1 86.65 77.89 0.96 o -1 -7 1 43.67 38.44 1.27 o 0 -7 1 117.49 113.45 2.10 o 1 -7 1 2.47 2.54 0.32 o 2 -7 1 90.42 84.76 0.78 o 3 -7 1 20.41 17.88 0.36 o 4 -7 1 123.48 121.65 0.96 o 5 -7 1 24.36 23.27 0.30 o 6 -7 1 47.93 50.01 0.47 o 7 -7 1 185.94 187.20 1.59 o 8 -7 1 45.73 42.57 0.66 o 9 -7 1 48.29 46.48 0.74 o 10 -7 1 19.27 18.59 0.63 o 11 -7 1 0.22 0.39 0.52 o -6 -6 1 1.12 1.99 0.25 o -5 -6 1 6.52 7.05 0.55 o -4 -6 1 10.28 10.97 0.30 o -3 -6 1 348.93 354.12 3.55 o -2 -6 1 71.45 73.81 0.83 o -1 -6 1 210.96 208.27 2.89 o 0 -6 1 10.61 11.27 0.45 o 1 -6 1 95.05 111.11 1.26 o 2 -6 1 196.86 200.75 1.92 o 3 -6 1 453.17 470.06 3.33 o 4 -6 1 18.42 18.92 0.25 o 5 -6 1 130.95 139.89 1.10 o 6 -6 1 15.39 17.71 0.25 o 7 -6 1 85.50 84.57 0.91 o 8 -6 1 3.38 2.48 0.23 o 9 -6 1 49.66 48.98 0.71 o 10 -6 1 0.00 -0.30 0.30 o 11 -6 1 65.11 70.28 1.46 o -7 -5 1 14.56 16.88 0.95 o -6 -5 1 61.10 60.08 0.87 o -5 -5 1 3.33 3.94 0.21 o -4 -5 1 46.41 46.90 0.68 o -3 -5 1 445.74 438.43 3.30 o -2 -5 1 567.91 547.44 5.05 o -1 -5 1 180.95 187.82 1.74 o 0 -5 1 89.99 100.46 1.48 o 1 -5 1 944.32 1032.26 7.98 o 2 -5 1 31.86 36.09 0.32 o 3 -5 1 208.13 199.60 1.37 o 4 -5 1 248.23 238.08 1.77 o 5 -5 1 149.50 129.49 1.12 o 6 -5 1 12.71 13.07 0.28 o 7 -5 1 15.72 14.34 0.32 o 8 -5 1 6.98 7.50 0.30 o 9 -5 1 39.73 38.47 0.62 o 10 -5 1 25.04 22.78 0.64 o 11 -5 1 4.90 5.19 0.51 o -7 -4 1 7.62 9.86 0.41 o -6 -4 1 29.43 29.59 0.49 o -5 -4 1 127.39 123.17 1.27 o -4 -4 1 16.85 15.65 0.24 o -3 -4 1 12.62 15.33 0.21 o -2 -4 1 58.51 58.15 0.49 o -1 -4 1 1056.49 1069.88 8.22 o 0 -4 1 31.47 34.02 0.42 o 1 -4 1 89.61 99.28 1.01 o 2 -4 1 175.03 186.72 1.27 o 3 -4 1 182.86 189.32 1.30 o 4 -4 1 137.06 158.23 1.18 o 5 -4 1 134.83 135.24 0.98 o 6 -4 1 11.79 8.71 0.22 o 7 -4 1 105.68 104.20 0.98 o 8 -4 1 25.21 21.33 0.43 o 9 -4 1 2.36 1.95 0.23 o 10 -4 1 11.13 11.34 0.62 o 11 -4 1 28.90 33.09 0.92 o -8 -3 1 18.41 24.45 0.73 o -7 -3 1 15.75 15.50 0.44 o -6 -3 1 0.21 0.15 0.17 o -5 -3 1 168.86 163.99 1.30 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0.56 o -9 -1 1 4.92 3.89 0.56 o -8 -1 1 1.10 1.24 0.18 o -7 -1 1 225.89 240.64 1.74 o -6 -1 1 83.80 80.35 0.71 o -5 -1 1 124.13 114.90 0.70 o -4 -1 1 76.52 98.23 0.57 o -3 -1 1 1167.53 1353.40 6.88 o -2 -1 1 650.58 654.99 3.25 o 1 -1 1 2273.60 2213.18 39.12 o 2 -1 1 99.58 96.73 0.87 o 3 -1 1 135.25 134.06 0.79 o 4 -1 1 728.53 747.57 4.16 o 5 -1 1 2812.89 2963.86 21.00 o 6 -1 1 247.39 256.66 1.90 o 7 -1 1 66.54 69.05 0.72 o 8 -1 1 1.34 1.16 0.16 o 9 -1 1 4.36 4.41 0.42 o 10 -1 1 0.11 -0.48 0.48 o -10 0 1 8.34 8.97 0.87 o -9 0 1 2.11 1.19 0.56 o -8 0 1 125.02 115.02 1.54 o -7 0 1 4.93 5.20 0.27 o -6 0 1 0.01 0.04 0.09 o -5 0 1 0.06 0.58 0.09 o -4 0 1 88.45 98.88 0.63 o -3 0 1 78.41 89.98 0.54 o -2 0 1 32.23 31.35 0.23 o 1 0 1 62.76 62.54 0.37 o 2 0 1 776.72 769.97 4.24 o 3 0 1 414.35 395.51 2.21 o 4 0 1 1.76 1.38 0.08 o 5 0 1 169.89 161.54 1.15 o 6 0 1 18.75 18.61 0.26 o 7 0 1 64.32 63.30 0.64 o 8 0 1 42.27 43.72 0.49 o 9 0 1 9.96 10.58 0.83 o 10 0 1 1.30 0.08 0.48 o -10 1 1 7.73 4.44 0.63 o -9 1 1 12.65 9.71 0.45 o -8 1 1 17.87 18.40 0.42 o -7 1 1 11.28 12.25 0.29 o -6 1 1 28.92 29.70 0.33 o -5 1 1 283.74 285.84 1.86 o -4 1 1 445.17 499.44 2.84 o -2 1 1 602.38 608.19 3.81 o -1 1 1 1874.67 1779.61 17.51 o 0 1 1 119.81 125.51 0.72 o 1 1 1 1145.49 1134.82 5.36 o 2 1 1 76.50 70.41 0.40 o 3 1 1 8.52 8.47 0.12 o 4 1 1 12.21 15.04 0.20 o 5 1 1 511.66 517.86 3.19 o 6 1 1 288.14 284.34 1.91 o 7 1 1 408.19 414.77 2.95 o 8 1 1 0.12 -0.16 0.16 o 9 1 1 5.84 6.73 0.44 o -11 2 1 1.53 1.03 0.63 o -10 2 1 2.43 2.09 0.39 o -9 2 1 10.91 11.41 0.48 o -8 2 1 12.54 11.79 0.32 o -7 2 1 14.30 13.75 0.28 o -6 2 1 181.25 193.59 1.47 o -5 2 1 16.26 10.49 0.21 o -4 2 1 1.21 2.25 0.11 o -3 2 1 301.78 298.96 1.87 o -2 2 1 0.19 2.08 0.08 o -1 2 1 3084.06 2866.89 24.24 o 0 2 1 990.77 995.78 5.96 o 1 2 1 2.91 1.45 0.06 o 2 2 1 1274.13 1288.36 6.91 o 3 2 1 836.20 851.49 4.54 o 4 2 1 46.99 51.26 0.36 o 5 2 1 140.26 144.39 0.91 o 6 2 1 451.23 449.48 2.87 o 7 2 1 66.45 62.98 0.77 o 8 2 1 0.21 -0.03 0.24 o 9 2 1 32.86 36.03 1.35 o -11 3 1 3.31 3.10 0.45 o -10 3 1 1.19 0.71 0.52 o -9 3 1 43.62 43.31 0.65 o -8 3 1 66.07 67.49 1.02 o -7 3 1 91.78 87.37 0.91 o -6 3 1 561.75 553.37 5.94 o -5 3 1 119.22 110.36 0.81 o -4 3 1 0.01 0.29 0.10 o -3 3 1 1564.76 1546.18 8.84 o -2 3 1 484.95 502.47 3.03 o -1 3 1 274.43 287.33 2.84 o 0 3 1 548.14 592.26 4.28 o 1 3 1 59.77 47.47 0.34 o 2 3 1 43.35 27.30 0.21 o 3 3 1 164.81 161.39 0.99 o 4 3 1 716.71 681.47 4.52 o 5 3 1 456.68 448.98 3.87 o 6 3 1 2.51 2.43 0.21 o 7 3 1 6.66 7.40 0.40 o 8 3 1 0.04 0.11 0.25 o -11 4 1 3.81 3.75 0.45 o -10 4 1 3.88 2.73 0.33 o -9 4 1 1.28 0.63 0.34 o -8 4 1 27.10 23.65 0.50 o -7 4 1 39.04 47.74 0.50 o -6 4 1 436.85 433.40 3.13 o -5 4 1 275.43 297.92 2.02 o -4 4 1 563.93 548.57 3.66 o -3 4 1 19.75 19.89 0.18 o -2 4 1 111.63 116.94 0.70 o -1 4 1 762.40 807.46 5.50 o 0 4 1 41.31 60.09 0.50 o 1 4 1 155.96 178.91 1.45 o 2 4 1 11.62 13.73 0.17 o 3 4 1 867.46 844.76 5.49 o 4 4 1 5.74 5.87 0.31 o 5 4 1 79.09 78.31 1.01 o 6 4 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