#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180969 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204957.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_2204957_Fobs loop_ _publ_author_name 'Ravikumar, K.' 'Sridhar, B.' 'Mahesh, M.' 'Narayana Reddy, V. V.' _publ_section_title ; A diastereoisomer of furo[3,2-c]quinoline ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o102 _journal_page_last o104 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.490 _cell_angle_gamma 90.000 _cell_length_a 25.8261 _cell_length_b 6.8065 _cell_length_c 17.2924 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file rz6028Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VV01m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.22 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 24470.41 23334.52 1332.97 o 4 0 0 6420.20 6825.89 81.43 o 6 0 0 60452.60 64424.71 656.22 o 8 0 0 88.86 76.91 11.78 o 10 0 0 15178.13 15851.29 358.96 o 12 0 0 2766.77 2931.12 61.68 o 14 0 0 333.75 377.68 27.64 o 16 0 0 4011.18 4003.83 83.82 o 18 0 0 0.46 -15.54 14.96 o 20 0 0 6053.77 6020.91 119.39 o 22 0 0 14156.63 13061.32 290.75 o 24 0 0 12.62 16.93 21.47 o 1 1 0 14820.15 16657.09 181.85 o 3 1 0 439.36 494.89 11.62 o 5 1 0 2756.83 3055.28 60.04 o 7 1 0 2455.70 2440.10 32.22 o 9 1 0 22.45 13.85 6.37 o 11 1 0 302.56 420.68 16.35 o 13 1 0 7198.59 7845.31 84.96 o 15 1 0 3667.53 3760.18 55.88 o 17 1 0 282.08 306.09 20.62 o 19 1 0 938.74 950.11 31.46 o 21 1 0 8850.81 8749.22 128.11 o 23 1 0 60.66 79.62 23.56 o 25 1 0 57.64 72.42 26.33 o 27 1 0 9.70 -11.18 35.78 o 0 2 0 962.19 1115.30 29.92 o 2 2 0 835.60 845.16 22.72 o 4 2 0 732.42 719.23 15.64 o 6 2 0 83.49 98.51 8.01 o 8 2 0 8446.94 9519.12 92.46 o 10 2 0 2934.11 2898.59 43.59 o 12 2 0 683.05 710.00 21.16 o 14 2 0 454.34 496.68 21.57 o 16 2 0 1640.53 1433.18 54.20 o 18 2 0 706.77 661.74 40.53 o 20 2 0 34.45 68.83 19.28 o 22 2 0 511.73 558.37 67.10 o 24 2 0 59.80 109.90 36.90 o 26 2 0 396.76 423.09 48.95 o 28 2 0 11.65 31.31 38.02 o 1 3 0 35.83 12.09 6.94 o 3 3 0 115.34 139.41 11.75 o 5 3 0 5791.99 5687.69 63.01 o 7 3 0 2154.89 2088.45 45.46 o 9 3 0 113.07 161.23 17.53 o 11 3 0 4468.65 4361.31 74.59 o 13 3 0 339.97 343.38 25.57 o 15 3 0 703.20 643.30 33.52 o 17 3 0 1.66 -13.67 13.07 o 19 3 0 400.76 380.66 31.18 o 21 3 0 19.24 13.50 21.31 o 23 3 0 881.23 885.35 63.20 o 25 3 0 430.21 453.05 62.62 o 27 3 0 10.25 58.34 27.64 o 0 4 0 5884.34 6768.93 115.84 o 2 4 0 393.24 478.95 20.68 o 4 4 0 465.16 481.72 20.81 o 6 4 0 1124.53 1095.43 33.90 o 8 4 0 276.15 241.46 24.27 o 10 4 0 3439.90 3170.55 66.97 o 12 4 0 323.84 301.07 27.27 o 14 4 0 97.83 99.47 19.68 o 16 4 0 0.07 8.59 13.47 o 18 4 0 394.39 413.82 33.89 o 20 4 0 36.78 80.39 27.64 o 22 4 0 389.69 397.37 48.06 o 24 4 0 214.09 182.69 37.14 o 26 4 0 72.74 96.48 46.97 o 1 5 0 2.04 11.38 10.15 o 3 5 0 8.57 17.23 10.79 o 5 5 0 108.44 137.18 20.20 o 7 5 0 1680.01 1570.89 66.09 o 9 5 0 634.05 582.45 36.52 o 11 5 0 289.11 290.36 29.03 o 13 5 0 1218.13 1075.75 44.16 o 15 5 0 2428.97 2136.26 74.77 o 17 5 0 299.52 358.43 43.47 o 19 5 0 68.26 93.70 43.61 o 21 5 0 434.33 401.04 49.20 o 23 5 0 5.01 63.74 28.47 o 0 6 0 195.47 223.65 46.97 o 2 6 0 100.34 123.54 22.79 o 4 6 0 204.54 257.63 29.25 o 6 6 0 430.81 425.49 35.28 o 8 6 0 257.02 242.02 28.76 o 10 6 0 18.30 43.18 17.77 o 12 6 0 15.32 1.67 19.11 o 14 6 0 497.78 513.07 41.55 o 16 6 0 0.16 19.32 19.72 o 18 6 0 25.00 25.53 22.89 o 20 6 0 73.33 84.30 32.43 o 1 7 0 2.62 -1.61 19.72 o 3 7 0 67.72 128.70 40.26 o 5 7 0 5.00 30.70 18.48 o 7 7 0 24.45 42.37 19.02 o 9 7 0 77.08 97.00 23.17 o 11 7 0 18.42 55.11 20.61 o 13 7 0 106.71 162.13 34.68 o 15 7 0 0.03 21.25 22.14 o 0 8 0 65.89 109.59 35.78 o 2 8 0 8.49 35.48 24.60 o 4 8 0 6.96 59.77 22.89 o -29 1 1 295.28 395.87 71.57 o -27 1 1 466.14 451.78 73.81 o -25 1 1 60.71 51.44 38.02 o -23 1 1 1434.32 1312.75 58.26 o -21 1 1 25.97 31.45 15.17 o -19 1 1 1002.55 1034.86 32.24 o -17 1 1 687.61 689.80 25.07 o -15 1 1 201.91 249.98 17.93 o -13 1 1 8.39 4.33 8.07 o -11 1 1 6359.35 7465.21 77.12 o -9 1 1 352.49 353.39 13.99 o -7 1 1 27.96 15.88 10.33 o -5 1 1 8916.72 9540.87 81.37 o -3 1 1 17745.54 19063.62 166.53 o -1 1 1 2078.82 2147.11 27.90 o 1 1 1 8731.58 9494.92 76.84 o 3 1 1 12902.72 13133.04 105.80 o 5 1 1 4075.38 4316.93 38.93 o 7 1 1 4482.88 4568.04 49.60 o 9 1 1 4548.25 5438.25 59.56 o 11 1 1 7707.84 7940.92 82.68 o 13 1 1 2.36 17.17 10.33 o 15 1 1 3183.57 3241.90 51.98 o 17 1 1 15.37 33.16 15.93 o 19 1 1 390.61 419.31 25.10 o 21 1 1 743.64 722.46 39.00 o 23 1 1 906.00 893.99 40.79 o 25 1 1 194.69 207.82 36.27 o 27 1 1 336.38 364.55 64.86 o -28 2 1 159.06 136.43 53.68 o -26 2 1 237.86 257.20 60.39 o -24 2 1 407.31 455.62 45.78 o -22 2 1 193.82 200.34 32.16 o -20 2 1 44.25 98.20 33.55 o -18 2 1 1259.96 1209.49 41.55 o -16 2 1 21.81 48.93 11.34 o -14 2 1 894.19 862.74 24.92 o -12 2 1 1702.47 2115.24 36.86 o -10 2 1 4997.18 5139.33 63.27 o -8 2 1 2949.22 2890.04 39.61 o -6 2 1 175.40 132.80 13.91 o -4 2 1 3072.63 3309.30 48.96 o -2 2 1 514.86 590.53 53.26 o 0 2 1 41543.06 45268.47 472.86 o 2 2 1 406.91 350.24 12.28 o 4 2 1 1231.89 1156.19 22.03 o 6 2 1 1611.60 1463.67 32.28 o 8 2 1 1.75 11.29 8.11 o 10 2 1 20189.98 22507.48 195.68 o 12 2 1 1829.35 1785.22 40.49 o 14 2 1 0.27 11.18 8.78 o 16 2 1 481.51 524.58 51.37 o 18 2 1 591.23 560.78 34.71 o 20 2 1 1393.65 1265.86 57.98 o 22 2 1 833.81 821.79 39.36 o 24 2 1 0.37 50.11 25.16 o 26 2 1 641.56 607.46 56.13 o 28 2 1 16.63 49.20 40.26 o -27 3 1 17.16 87.22 44.73 o -25 3 1 22.73 93.62 28.33 o -23 3 1 0.36 10.52 21.31 o -21 3 1 76.65 96.92 35.78 o -19 3 1 145.77 122.45 27.37 o -17 3 1 591.29 557.58 37.27 o -15 3 1 63.80 68.43 15.95 o -13 3 1 1213.53 1207.10 38.42 o -11 3 1 984.30 1099.76 35.42 o -9 3 1 553.75 575.19 26.45 o -7 3 1 1679.17 1829.55 41.96 o -5 3 1 71.23 69.93 12.32 o -3 3 1 1380.21 1462.95 35.66 o -1 3 1 3741.14 4073.98 61.87 o 1 3 1 3894.65 4398.09 55.60 o 3 3 1 982.02 1062.30 25.71 o 5 3 1 2.89 1.59 4.62 o 7 3 1 353.39 391.94 30.83 o 9 3 1 360.20 392.66 18.08 o 11 3 1 685.60 619.63 32.71 o 13 3 1 2.96 10.46 15.64 o 15 3 1 373.71 474.42 31.35 o 17 3 1 129.47 143.74 23.17 o 19 3 1 5.32 -0.20 15.03 o 21 3 1 446.89 465.45 36.91 o 23 3 1 223.57 224.32 37.86 o 25 3 1 14.81 1.04 23.56 o 27 3 1 29.51 90.58 31.63 o -26 4 1 60.97 79.97 28.97 o -24 4 1 159.84 227.04 38.72 o -22 4 1 113.76 136.35 31.51 o -20 4 1 0.08 4.03 22.37 o -18 4 1 86.62 155.86 29.92 o -16 4 1 27.56 63.27 17.99 o -14 4 1 1073.08 980.50 50.82 o -12 4 1 3126.60 2931.99 65.15 o -10 4 1 91.83 81.83 16.11 o -8 4 1 7062.98 6817.49 115.84 o -6 4 1 0.06 1.85 9.41 o -4 4 1 1769.56 1652.91 43.90 o -2 4 1 167.37 165.36 15.22 o 0 4 1 1329.84 1246.18 35.31 o 2 4 1 9.98 25.10 9.88 o 4 4 1 988.19 1042.79 23.63 o 6 4 1 150.44 148.62 11.45 o 8 4 1 893.28 783.49 35.68 o 10 4 1 78.83 104.72 17.42 o 12 4 1 1418.93 1294.84 44.68 o 14 4 1 1791.71 1463.55 48.45 o 16 4 1 132.54 127.53 21.74 o 18 4 1 33.02 41.13 18.83 o 20 4 1 0.45 2.55 23.48 o 22 4 1 212.21 282.34 40.75 o 24 4 1 50.58 115.18 31.63 o -23 5 1 78.13 84.20 28.46 o -21 5 1 4.90 -3.81 21.31 o -19 5 1 132.49 160.05 32.39 o -17 5 1 10.79 53.60 25.72 o -15 5 1 768.23 751.74 41.40 o -13 5 1 5196.60 4625.41 92.08 o -11 5 1 478.06 513.44 34.83 o -9 5 1 3224.09 2923.82 69.00 o -7 5 1 4214.40 4012.80 99.59 o -5 5 1 490.01 499.10 32.07 o -3 5 1 1112.48 1066.92 39.09 o -1 5 1 193.47 234.58 19.73 o 1 5 1 1261.13 1300.50 36.06 o 3 5 1 113.57 108.09 18.31 o 5 5 1 23.31 26.46 13.30 o 7 5 1 1748.27 1635.98 51.62 o 9 5 1 3199.29 2807.38 84.47 o 11 5 1 29.30 62.39 17.08 o 13 5 1 1289.47 1117.94 45.82 o 15 5 1 82.76 127.98 22.69 o 17 5 1 174.29 175.56 27.05 o 19 5 1 40.84 54.04 24.47 o 21 5 1 167.66 175.43 33.97 o 23 5 1 32.04 24.08 42.49 o -20 6 1 19.22 51.44 35.78 o -18 6 1 2.05 21.32 32.43 o -16 6 1 13.98 35.09 22.89 o -14 6 1 9.52 55.91 23.72 o -12 6 1 290.31 311.56 33.13 o -10 6 1 362.49 327.21 32.86 o -8 6 1 6.73 -0.51 13.83 o -6 6 1 112.38 148.21 22.96 o -4 6 1 475.59 448.88 34.67 o -2 6 1 268.75 209.46 26.54 o 0 6 1 17.59 25.62 17.18 o 2 6 1 52.27 55.17 22.32 o 4 6 1 328.34 291.36 30.11 o 6 6 1 196.73 182.27 24.32 o 8 6 1 679.37 627.07 42.57 o 10 6 1 73.57 64.04 20.13 o 12 6 1 28.15 40.40 19.28 o 14 6 1 56.67 51.37 18.83 o 16 6 1 103.49 117.96 29.23 o 18 6 1 82.76 124.33 36.90 o -15 7 1 104.51 195.35 36.37 o -13 7 1 0.73 63.78 35.78 o -11 7 1 122.93 156.85 27.83 o -9 7 1 75.88 111.32 22.79 o -7 7 1 169.70 242.46 30.00 o -5 7 1 88.84 92.01 28.33 o -3 7 1 63.94 60.75 24.47 o -1 7 1 110.62 106.08 57.03 o 1 7 1 9.50 18.39 33.55 o 3 7 1 96.39 89.78 27.64 o 5 7 1 339.54 423.48 39.58 o 7 7 1 533.40 572.76 45.08 o 9 7 1 48.06 69.69 21.33 o 11 7 1 391.40 454.29 42.02 o 13 7 1 0.03 20.49 26.80 o -4 8 1 149.09 185.30 35.56 o -2 8 1 99.16 104.11 31.51 o 0 8 1 10.18 47.71 49.20 o 2 8 1 0.30 81.22 27.64 o 4 8 1 0.02 21.83 48.09 o -26 0 2 1029.97 932.63 76.04 o -24 0 2 1634.72 1538.73 89.46 o -22 0 2 1740.66 1621.48 91.70 o -20 0 2 14733.87 14450.66 208.47 o -18 0 2 6559.26 6321.50 113.57 o -16 0 2 11427.32 11477.89 163.22 o -14 0 2 399.98 350.19 25.16 o -12 0 2 8752.44 9059.98 153.20 o -10 0 2 5535.87 6255.19 91.07 o -8 0 2 5751.09 6166.86 92.82 o -6 0 2 1.40 27.45 10.06 o -4 0 2 7467.98 7519.20 131.96 o -2 0 2 4341.60 4495.61 55.99 o 0 0 2 3042.84 3524.05 38.29 o 2 0 2 34716.08 38007.10 390.62 o 4 0 2 4.79 6.43 5.75 o 6 0 2 26.55 86.17 27.96 o 8 0 2 15554.71 16011.66 355.61 o 10 0 2 2035.36 2115.54 49.65 o 12 0 2 4627.65 4258.56 144.26 o 14 0 2 3408.88 3572.75 77.30 o 16 0 2 949.46 925.94 41.03 o 18 0 2 6411.53 5644.40 112.15 o 20 0 2 463.05 511.78 40.30 o 22 0 2 51.62 76.55 24.47 o 24 0 2 494.65 523.35 67.10 o 26 0 2 20.01 64.86 33.55 o -29 1 2 1.01 -8.95 42.49 o -27 1 2 141.22 228.13 55.91 o -25 1 2 69.92 107.35 42.49 o -23 1 2 406.53 485.96 34.00 o -21 1 2 579.39 588.09 35.31 o -19 1 2 0.05 -3.47 11.02 o -17 1 2 460.79 510.88 23.97 o -15 1 2 7.08 10.55 8.74 o -13 1 2 1100.26 1036.08 25.39 o -11 1 2 3137.46 3895.70 49.30 o -9 1 2 3892.41 3849.92 45.33 o -7 1 2 6731.26 7542.80 69.76 o -5 1 2 269.95 238.34 9.08 o -3 1 2 29257.52 32200.68 238.98 o -1 1 2 11.14 6.87 3.80 o 1 1 2 21196.65 22572.84 170.25 o 3 1 2 24521.32 26867.75 233.67 o 5 1 2 8057.97 8624.72 69.37 o 7 1 2 689.01 719.34 15.02 o 9 1 2 341.32 372.15 17.43 o 11 1 2 197.78 288.42 15.82 o 13 1 2 6.11 0.69 8.19 o 15 1 2 1.37 10.37 9.53 o 17 1 2 561.42 609.68 25.86 o 19 1 2 320.53 338.42 29.20 o 21 1 2 7.64 26.92 17.99 o 23 1 2 39.92 65.64 20.13 o 25 1 2 30.81 30.33 19.28 o 27 1 2 25.00 73.81 38.02 o -28 2 2 16.89 42.49 40.26 o -26 2 2 79.46 53.68 49.20 o -24 2 2 930.08 864.62 54.79 o -22 2 2 1077.51 945.73 50.94 o -20 2 2 1.48 36.82 20.38 o -18 2 2 1106.66 1059.63 31.63 o -16 2 2 95.31 120.11 14.61 o -14 2 2 5496.02 5654.98 88.45 o -12 2 2 6330.04 6648.62 76.18 o -10 2 2 377.01 427.54 16.94 o -8 2 2 35128.10 38667.52 294.97 o -6 2 2 491.25 513.21 19.09 o -4 2 2 1341.78 1373.32 37.96 o -2 2 2 68028.68 75372.02 628.36 o 0 2 2 27.79 20.97 7.24 o 2 2 2 279.75 243.92 10.36 o 4 2 2 13712.86 14098.01 122.04 o 6 2 2 1695.73 1715.74 30.72 o 8 2 2 5112.76 5197.76 62.29 o 10 2 2 9438.54 10091.12 123.44 o 12 2 2 1.13 17.42 7.89 o 14 2 2 3152.16 3205.21 64.96 o 16 2 2 724.59 694.63 32.70 o 18 2 2 151.80 172.10 24.02 o 20 2 2 479.15 544.66 36.91 o 22 2 2 425.61 462.51 36.76 o 24 2 2 20.68 66.69 29.07 o 26 2 2 2.13 -1.39 22.89 o 28 2 2 26.62 29.47 26.75 o -27 3 2 442.21 603.86 87.22 o -25 3 2 18.29 9.27 21.97 o -23 3 2 1495.19 1425.96 74.92 o -21 3 2 105.70 189.78 31.51 o -19 3 2 849.51 721.41 47.81 o -17 3 2 1549.93 1461.03 58.91 o -15 3 2 644.90 660.66 30.20 o -13 3 2 335.97 340.88 18.90 o -11 3 2 305.10 281.12 21.65 o -9 3 2 0.97 9.71 8.85 o -7 3 2 2847.07 2818.55 53.10 o -5 3 2 3475.93 3558.30 58.90 o -3 3 2 7379.15 7811.04 97.19 o -1 3 2 1385.78 1533.90 35.08 o 1 3 2 6575.10 7070.94 87.25 o 3 3 2 5088.20 5120.65 52.71 o 5 3 2 148.11 159.84 13.07 o 7 3 2 8856.73 8658.36 91.47 o 9 3 2 60.82 81.91 12.03 o 11 3 2 2515.13 2266.97 53.73 o 13 3 2 5139.97 4572.16 101.07 o 15 3 2 66.48 79.36 18.72 o 17 3 2 873.72 860.66 47.35 o 19 3 2 3327.23 2878.39 72.14 o 21 3 2 463.95 475.13 38.13 o 23 3 2 916.17 1031.15 99.53 o 25 3 2 217.65 274.49 41.89 o 27 3 2 74.30 131.96 34.68 o -26 4 2 121.98 144.63 33.75 o -24 4 2 51.43 55.85 27.37 o -22 4 2 37.00 72.19 29.07 o -20 4 2 181.20 130.13 33.21 o -18 4 2 56.47 84.99 25.30 o -16 4 2 245.40 210.17 32.39 o -14 4 2 17.41 21.24 14.09 o -12 4 2 195.32 214.71 22.79 o -10 4 2 486.61 513.23 28.95 o -8 4 2 20.97 18.26 11.48 o -6 4 2 331.24 369.90 26.68 o -4 4 2 561.36 547.23 43.59 o -2 4 2 1319.69 1279.46 44.20 o 0 4 2 56.95 57.84 10.58 o 2 4 2 2744.03 2846.98 47.78 o 4 4 2 283.18 326.22 15.91 o 6 4 2 186.61 189.77 15.64 o 8 4 2 70.62 63.35 17.57 o 10 4 2 108.01 99.77 18.48 o 12 4 2 256.14 257.50 26.66 o 14 4 2 635.48 708.00 38.81 o 16 4 2 34.72 38.72 17.83 o 18 4 2 143.51 152.85 24.47 o 20 4 2 86.81 101.33 24.94 o 22 4 2 275.98 292.70 41.03 o 24 4 2 0.50 39.77 25.72 o -23 5 2 44.37 79.40 26.88 o -21 5 2 0.77 44.04 22.89 o -19 5 2 4.86 -20.58 18.61 o -17 5 2 0.07 -23.37 15.58 o -15 5 2 51.49 37.30 25.72 o -13 5 2 620.73 676.45 58.23 o -11 5 2 335.72 346.06 30.20 o -9 5 2 11.12 15.98 12.44 o -7 5 2 260.21 276.58 27.05 o -5 5 2 308.27 302.26 22.60 o -3 5 2 390.73 395.06 27.05 o -1 5 2 514.72 483.75 25.78 o 1 5 2 27.20 38.07 10.84 o 3 5 2 1235.62 1003.34 39.54 o 5 5 2 16.80 28.71 15.90 o 7 5 2 66.14 107.19 20.20 o 9 5 2 2.33 -3.33 13.07 o 11 5 2 61.43 83.11 18.70 o 13 5 2 3.22 41.99 17.00 o 15 5 2 6.36 57.40 18.59 o 17 5 2 6.35 17.43 18.72 o 19 5 2 0.60 -0.25 20.96 o 21 5 2 2.36 3.62 51.44 o -20 6 2 6.29 30.93 34.67 o -18 6 2 182.75 196.32 49.20 o -16 6 2 229.15 225.55 50.32 o -14 6 2 15.74 57.70 23.56 o -12 6 2 54.82 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