#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/16/2221669.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_2221669_Fobs loop_ _publ_author_name 'NizamMohideen, M.' 'Thenmozhi, S.' 'SubbiahPandi, A.' 'Savitha, G.' 'Perumal, P. T.' _publ_section_title ; Ethyl 3'-(2,4-dichlorophenyl)-5'-hydroxy-5'-methyl-4',5'-dihydrospiro[fluorene-9,2'(3'H)-furan]-4'-carboxylate ; _journal_coeditor_code FL2242 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o977 _journal_page_last o978 _journal_volume 65 _journal_year 2009 _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 92.072 _cell_angle_gamma 90.000 _cell_length_a 28.6811 _cell_length_b 9.0600 _cell_length_c 17.4074 _exptl_crystal_F_000 1952.00 _reflns_d_resolution_high 0.7610 _[local]_cod_data_source_file fl2242Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GSF2 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 393.40 _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 6729.57 -2.73 2.73 o 4 0 0 11303.33 11372.21 757.30 o 6 0 0 17329.34 18276.95 835.14 o 8 0 0 164.10 153.65 17.60 o 10 0 0 64.31 85.35 13.28 o 12 0 0 3070.09 2598.01 102.76 o 14 0 0 20402.95 21126.71 772.25 o 16 0 0 3821.18 3396.87 165.03 o 18 0 0 9449.33 9468.82 434.66 o 20 0 0 5602.34 5575.57 216.79 o 22 0 0 8.10 20.18 20.64 o 24 0 0 1592.89 1479.85 74.67 o 26 0 0 27.33 25.27 26.32 o 28 0 0 8.81 32.63 28.84 o 30 0 0 1269.69 1441.82 136.87 o 32 0 0 2778.22 2637.07 211.54 o 34 0 0 62.70 16.57 66.47 o 36 0 0 317.83 457.08 91.42 o 1 1 0 5643.23 4141.78 154.05 o 3 1 0 10803.50 11404.50 330.52 o 5 1 0 126.49 122.88 6.78 o 7 1 0 90354.27 91849.04 2208.82 o 9 1 0 12281.21 12881.11 292.93 o 11 1 0 31038.33 32544.12 785.93 o 13 1 0 916.59 878.25 28.96 o 15 1 0 4534.56 4845.62 124.04 o 17 1 0 1835.42 1878.91 54.65 o 19 1 0 2729.54 2624.39 68.66 o 21 1 0 2930.05 2978.90 88.11 o 23 1 0 3997.60 3788.69 110.28 o 25 1 0 1610.17 1742.48 66.99 o 27 1 0 438.70 428.19 30.46 o 29 1 0 91.04 77.73 26.79 o 31 1 0 757.89 624.69 68.29 o 33 1 0 21.50 -42.86 42.86 o 35 1 0 212.62 141.53 55.09 o 37 1 0 85.54 178.54 57.68 o 0 2 0 13221.30 12249.80 941.42 o 2 2 0 9.25 0.13 2.89 o 4 2 0 10843.20 12096.23 277.74 o 6 2 0 25041.97 25899.60 588.59 o 8 2 0 159.12 250.67 10.05 o 10 2 0 3852.38 3849.08 82.63 o 12 2 0 18547.86 20178.07 433.19 o 14 2 0 290.35 269.69 13.25 o 16 2 0 13466.87 13032.95 301.40 o 18 2 0 88.23 118.76 14.69 o 20 2 0 174.87 190.65 18.83 o 22 2 0 54.36 31.94 16.07 o 24 2 0 4312.49 4246.31 134.81 o 26 2 0 36.99 -8.00 20.06 o 28 2 0 74.91 8.27 21.88 o 30 2 0 285.67 303.28 32.76 o 32 2 0 128.32 98.12 36.58 o 34 2 0 133.36 125.95 50.40 o 36 2 0 159.85 118.54 53.66 o 1 3 0 13718.41 14076.71 318.80 o 3 3 0 2992.96 3169.61 71.13 o 5 3 0 5641.31 5936.91 130.28 o 7 3 0 1928.89 2289.87 50.55 o 9 3 0 306.14 318.44 13.03 o 11 3 0 784.99 804.13 23.01 o 13 3 0 1901.45 1724.84 42.19 o 15 3 0 1695.15 1603.18 42.33 o 17 3 0 4104.63 3930.99 103.47 o 19 3 0 1092.06 981.34 35.41 o 21 3 0 2033.13 1911.99 63.33 o 23 3 0 5.79 -19.31 19.31 o 25 3 0 4552.45 4256.34 152.05 o 27 3 0 331.11 277.44 32.37 o 29 3 0 5.65 27.87 21.62 o 31 3 0 721.21 771.24 47.08 o 33 3 0 231.76 210.26 39.03 o 35 3 0 124.53 25.22 52.63 o 0 4 0 3421.47 3757.98 114.67 o 2 4 0 839.85 706.64 21.20 o 4 4 0 67.66 96.76 8.60 o 6 4 0 13198.99 14049.40 303.90 o 8 4 0 11039.16 11139.40 229.77 o 10 4 0 13366.44 13280.47 274.12 o 12 4 0 263.23 283.76 15.06 o 14 4 0 2290.73 2305.21 64.47 o 16 4 0 0.55 -3.54 10.16 o 18 4 0 100.17 114.31 15.33 o 20 4 0 2816.82 2762.26 92.93 o 22 4 0 334.81 371.80 34.04 o 24 4 0 799.91 798.49 53.62 o 26 4 0 2127.83 1892.18 80.73 o 28 4 0 524.13 561.83 43.25 o 30 4 0 4.99 8.19 22.74 o 32 4 0 212.03 255.98 77.53 o 34 4 0 1.97 2.86 37.28 o 1 5 0 14039.36 14143.66 306.99 o 3 5 0 2849.53 2689.50 64.42 o 5 5 0 17.77 -6.67 6.67 o 7 5 0 512.66 565.94 20.67 o 9 5 0 4387.36 4584.02 110.96 o 11 5 0 15.89 5.78 9.50 o 13 5 0 218.92 246.47 15.60 o 15 5 0 2212.90 2208.58 64.06 o 17 5 0 866.63 991.01 39.66 o 19 5 0 4302.55 4025.87 129.30 o 21 5 0 267.99 259.02 31.00 o 23 5 0 56.24 43.47 23.44 o 25 5 0 250.42 276.37 33.21 o 27 5 0 97.93 95.31 26.88 o 29 5 0 196.22 204.67 32.74 o 31 5 0 511.28 585.22 59.16 o 33 5 0 578.10 728.22 67.70 o 0 6 0 8504.54 9278.57 306.13 o 2 6 0 378.18 367.95 17.27 o 4 6 0 1556.84 1529.28 44.01 o 6 6 0 705.32 708.36 26.22 o 8 6 0 896.72 889.17 30.71 o 10 6 0 2362.07 2442.98 69.49 o 12 6 0 5710.90 5215.96 135.65 o 14 6 0 450.26 460.60 27.92 o 16 6 0 24.95 1.57 14.68 o 18 6 0 145.85 111.83 23.87 o 20 6 0 333.73 268.98 31.55 o 22 6 0 341.87 410.84 36.99 o 24 6 0 411.42 327.81 35.21 o 26 6 0 540.36 480.12 42.24 o 28 6 0 196.43 228.52 44.21 o 30 6 0 43.41 13.81 35.78 o 32 6 0 4.88 -30.64 39.26 o 1 7 0 623.43 682.59 27.10 o 3 7 0 441.20 394.77 21.50 o 5 7 0 39.30 20.11 11.53 o 7 7 0 9.99 -1.32 16.01 o 9 7 0 32.11 47.84 16.08 o 11 7 0 1482.14 1450.28 52.26 o 13 7 0 31.94 41.63 16.67 o 15 7 0 964.38 954.62 53.05 o 17 7 0 18.27 29.02 19.54 o 19 7 0 41.83 21.06 21.42 o 21 7 0 114.61 87.58 25.47 o 23 7 0 8.97 -12.53 24.27 o 25 7 0 12.36 17.76 24.34 o 27 7 0 423.10 357.68 40.95 o 29 7 0 1.18 -11.75 38.31 o 0 8 0 1331.08 1241.08 81.74 o 2 8 0 385.77 417.47 40.52 o 4 8 0 1156.90 999.95 50.63 o 6 8 0 118.16 120.52 20.57 o 8 8 0 1021.12 1138.44 49.81 o 10 8 0 117.18 153.44 24.93 o 12 8 0 2480.85 2305.01 105.66 o 14 8 0 1005.37 965.47 65.47 o 16 8 0 573.31 489.56 39.99 o 18 8 0 0.74 -19.99 19.99 o 20 8 0 598.05 709.32 56.82 o 22 8 0 54.13 66.25 26.64 o 24 8 0 5.37 10.85 26.59 o 26 8 0 16.38 -13.62 30.98 o 1 9 0 901.03 1051.84 54.47 o 3 9 0 0.78 -1.68 18.78 o 5 9 0 195.35 168.28 26.96 o 7 9 0 16.66 -2.01 19.62 o 9 9 0 87.08 32.54 22.38 o 11 9 0 1499.83 1416.22 76.71 o 13 9 0 214.98 302.60 38.81 o 15 9 0 124.02 177.40 35.85 o 17 9 0 0.09 21.65 25.22 o 19 9 0 47.83 14.39 27.67 o 21 9 0 79.36 58.28 29.22 o 23 9 0 11.01 1.02 27.46 o 0 10 0 41.01 25.03 62.54 o 2 10 0 369.40 416.04 38.33 o 4 10 0 0.07 4.01 32.80 o 6 10 0 705.58 927.96 65.31 o 8 10 0 152.28 163.25 36.69 o 10 10 0 36.61 -15.94 26.46 o 12 10 0 17.14 46.17 38.78 o 14 10 0 43.77 59.21 30.68 o 16 10 0 11.88 59.23 30.54 o 18 10 0 303.40 319.96 45.35 o 20 10 0 0.17 59.33 46.43 o 1 11 0 120.01 195.30 54.97 o 3 11 0 0.90 45.13 42.53 o 5 11 0 47.27 28.10 42.86 o 7 11 0 277.96 410.52 64.36 o 9 11 0 27.51 -4.08 46.41 o 11 11 0 3.44 -41.91 41.91 o 13 11 0 331.12 358.95 124.31 o -37 1 1 164.32 224.66 58.84 o -35 1 1 422.38 396.36 101.84 o -33 1 1 20.06 22.49 41.65 o -31 1 1 0.81 21.39 28.19 o -29 1 1 625.08 786.62 48.99 o -27 1 1 2699.05 2571.12 100.55 o -25 1 1 1479.42 1323.05 51.08 o -23 1 1 236.80 246.74 23.08 o -21 1 1 173.35 193.38 17.78 o -19 1 1 194.13 226.26 17.89 o -17 1 1 81.74 150.73 13.05 o -15 1 1 1753.34 1867.35 49.53 o -13 1 1 191.44 400.52 16.97 o -11 1 1 14525.70 15026.08 343.80 o -9 1 1 14263.14 14496.50 331.37 o -7 1 1 1008.32 1085.70 30.06 o -5 1 1 9508.81 10849.42 274.16 o -3 1 1 62543.10 72426.09 2082.47 o -1 1 1 432.51 354.00 14.16 o 1 1 1 48284.50 43021.50 1151.11 o 3 1 1 10294.31 12249.06 464.58 o 5 1 1 4391.42 4729.60 126.63 o 7 1 1 7872.44 8254.71 188.60 o 9 1 1 454.07 469.76 15.11 o 11 1 1 9.70 -5.95 5.95 o 13 1 1 1459.31 1450.64 39.78 o 15 1 1 13.91 3.74 8.26 o 17 1 1 3053.39 3295.82 83.00 o 19 1 1 446.03 583.57 25.47 o 21 1 1 1860.56 1683.44 56.35 o 23 1 1 2078.52 1933.46 64.25 o 25 1 1 2471.68 2243.91 73.41 o 27 1 1 83.34 65.62 22.21 o 29 1 1 385.85 428.98 40.73 o 31 1 1 14.92 -34.41 34.41 o 33 1 1 74.08 143.78 49.35 o 35 1 1 2.45 2.63 48.61 o 37 1 1 146.70 226.18 129.44 o -36 2 1 34.83 13.37 50.77 o -34 2 1 201.32 229.25 56.06 o -32 2 1 313.61 303.89 40.81 o -30 2 1 27.48 -17.34 28.63 o -28 2 1 115.13 65.97 23.66 o -26 2 1 41.08 27.37 22.57 o -24 2 1 6914.21 6150.47 209.45 o -22 2 1 4523.96 4457.26 127.54 o -20 2 1 5.50 -6.38 11.73 o -18 2 1 6258.55 5831.19 149.49 o -16 2 1 592.33 721.00 25.65 o -14 2 1 699.11 808.32 24.45 o -12 2 1 87.52 104.64 8.88 o -10 2 1 783.56 691.41 21.49 o -8 2 1 164.62 224.76 10.40 o -6 2 1 13856.69 14556.91 314.28 o -4 2 1 8849.08 9079.09 196.65 o -2 2 1 102.62 91.35 5.85 o 0 2 1 73251.12 75011.98 2139.86 o 2 2 1 902.96 855.35 39.00 o 4 2 1 467.14 509.52 22.27 o 6 2 1 261.00 250.81 10.86 o 8 2 1 1257.12 1292.10 33.79 o 10 2 1 6661.03 6587.29 153.02 o 12 2 1 3755.02 4508.99 101.90 o 14 2 1 18193.47 18971.55 432.52 o 16 2 1 2.39 -5.34 8.71 o 18 2 1 383.40 384.58 27.06 o 20 2 1 1386.94 1345.76 47.83 o 22 2 1 2018.12 1965.90 70.45 o 24 2 1 420.99 492.63 32.08 o 26 2 1 34.38 26.09 25.09 o 28 2 1 24.47 12.12 20.32 o 30 2 1 259.31 227.19 40.74 o 32 2 1 36.69 21.56 34.05 o 34 2 1 37.45 119.14 40.03 o 36 2 1 117.08 72.37 52.55 o -35 3 1 1.77 -34.27 46.64 o -33 3 1 55.46 76.74 48.49 o -31 3 1 721.93 835.25 48.38 o -29 3 1 417.55 408.26 45.08 o -27 3 1 58.29 61.80 24.71 o -25 3 1 961.24 1016.67 54.31 o -23 3 1 117.30 130.89 26.78 o -21 3 1 806.44 858.85 40.80 o -19 3 1 204.55 216.04 18.05 o -17 3 1 189.53 179.45 15.04 o -15 3 1 5882.39 5569.21 125.85 o -13 3 1 13827.42 13641.75 295.96 o -11 3 1 1776.47 1915.80 46.94 o -9 3 1 5181.59 4988.79 111.11 o -7 3 1 7921.55 8517.76 186.46 o -5 3 1 0.03 0.15 4.32 o -3 3 1 186.93 180.64 9.27 o -1 3 1 18642.71 18429.30 445.75 o 1 3 1 6302.28 6137.77 151.25 o 3 3 1 4974.48 4979.54 115.58 o 5 3 1 25.82 9.38 4.60 o 7 3 1 3296.20 3539.21 79.48 o 9 3 1 1.43 -1.19 6.51 o 11 3 1 6291.87 7378.70 171.99 o 13 3 1 467.44 511.15 27.04 o 15 3 1 4174.19 4632.33 112.51 o 17 3 1 984.47 874.71 31.96 o 19 3 1 1627.23 1552.82 48.83 o 21 3 1 37.14 -3.45 15.64 o 23 3 1 231.74 177.20 28.64 o 25 3 1 917.70 906.00 53.45 o 27 3 1 279.18 282.18 33.30 o 29 3 1 8.06 -11.97 19.82 o 31 3 1 208.59 151.79 35.88 o 33 3 1 292.35 202.46 43.23 o 35 3 1 9.29 -17.86 39.19 o -34 4 1 556.31 496.64 56.80 o -32 4 1 2.96 13.10 24.65 o -30 4 1 17.48 0.21 22.76 o -28 4 1 64.19 83.35 24.88 o -26 4 1 206.92 174.19 28.77 o -24 4 1 1349.01 1147.90 57.39 o -22 4 1 2160.74 2082.91 76.02 o -20 4 1 390.62 428.70 39.30 o -18 4 1 532.32 523.33 27.91 o -16 4 1 5.72 -8.17 9.50 o -14 4 1 23.97 27.12 10.94 o -12 4 1 922.46 930.73 26.93 o -10 4 1 2167.61 2245.01 52.10 o -8 4 1 2817.12 3078.05 68.23 o -6 4 1 9552.70 9444.51 205.56 o -4 4 1 225.05 164.93 10.94 o -2 4 1 19653.02 20747.60 470.12 o 0 4 1 25129.39 27224.62 618.22 o 2 4 1 15.33 11.46 5.73 o 4 4 1 8.36 -4.91 5.23 o 6 4 1 128.28 143.61 10.40 o 8 4 1 49.50 41.58 7.44 o 10 4 1 1811.76 1832.12 45.85 o 12 4 1 1015.99 929.61 29.88 o 14 4 1 703.70 737.30 26.67 o 16 4 1 242.82 259.78 18.47 o 18 4 1 4738.83 4175.85 111.12 o 20 4 1 31.44 13.26 14.71 o 22 4 1 105.82 106.09 22.90 o 24 4 1 1123.79 1103.98 56.24 o 26 4 1 509.50 578.43 43.27 o 28 4 1 1.27 -21.44 21.44 o 30 4 1 369.02 356.55 47.24 o 32 4 1 164.56 112.91 37.36 o 34 4 1 429.97 469.82 50.37 o -33 5 1 35.61 63.29 41.38 o -31 5 1 6.17 32.84 27.72 o -29 5 1 202.46 219.10 43.88 o -27 5 1 34.01 -13.20 21.34 o -25 5 1 388.62 391.59 36.73 o -23 5 1 376.40 321.65 33.02 o -21 5 1 323.55 306.10 29.26 o -19 5 1 2041.44 1832.73 67.75 o -17 5 1 104.68 110.95 17.44 o -15 5 1 169.22 142.87 16.97 o -13 5 1 4116.76 4028.27 105.87 o -11 5 1 1.20 -8.50 8.50 o -9 5 1 1263.01 1342.89 36.77 o -7 5 1 5452.77 5212.79 117.74 o -5 5 1 1199.43 1153.78 38.58 o -3 5 1 13728.06 15552.19 336.61 o -1 5 1 610.53 679.49 22.56 o 1 5 1 6259.47 6888.43 166.69 o 3 5 1 2860.36 2989.24 68.98 o 5 5 1 34.08 9.34 8.36 o 7 5 1 244.76 266.68 16.69 o 9 5 1 1841.94 1961.56 52.63 o 11 5 1 4627.27 4443.34 101.76 o 13 5 1 205.07 187.60 13.63 o 15 5 1 308.95 328.45 21.29 o 17 5 1 532.54 625.44 29.47 o 19 5 1 1.09 -14.62 14.62 o 21 5 1 20.68 -9.14 19.80 o 23 5 1 1021.65 969.90 52.84 o 25 5 1 43.80 49.10 23.84 o 27 5 1 15.21 47.08 24.95 o 29 5 1 10.41 -33.02 33.02 o 31 5 1 5.20 -5.66 34.07 o 33 5 1 68.54 106.05 44.59 o -32 6 1 40.04 77.87 42.27 o -30 6 1 287.97 318.37 39.28 o -28 6 1 592.23 596.46 48.09 o -26 6 1 205.12 222.31 47.28 o -24 6 1 507.95 494.94 41.73 o -22 6 1 261.89 262.76 33.27 o -20 6 1 26.81 -6.98 20.46 o -18 6 1 2574.65 2505.77 87.70 o -16 6 1 952.08 757.04 35.99 o -14 6 1 1888.73 1843.64 61.03 o -12 6 1 7723.01 7224.66 198.13 o -10 6 1 788.50 750.03 32.07 o -8 6 1 1547.39 1514.48 57.38 o -6 6 1 2640.66 2678.44 69.52 o -4 6 1 21.75 17.44 9.52 o -2 6 1 869.82 974.05 31.53 o 0 6 1 3105.29 3159.37 79.77 o 2 6 1 1098.41 1090.23 31.88 o 4 6 1 2002.16 2130.40 53.10 o 6 6 1 1280.54 1364.21 40.55 o 8 6 1 372.47 417.64 21.04 o 10 6 1 1870.05 1880.23 56.49 o 12 6 1 393.68 312.62 21.01 o 14 6 1 89.50 40.81 14.56 o 16 6 1 1620.93 1604.65 61.03 o 18 6 1 1920.83 1896.58 69.81 o 20 6 1 2.77 -16.37 28.62 o 22 6 1 966.70 1007.04 73.20 o 24 6 1 711.88 735.15 49.16 o 26 6 1 0.88 -15.65 22.38 o 28 6 1 679.49 645.57 59.68 o 30 6 1 829.76 963.73 72.42 o 32 6 1 0.26 48.38 40.60 o -29 7 1 289.75 288.89 39.39 o -27 7 1 0.70 30.18 26.99 o -25 7 1 94.18 22.62 26.85 o -23 7 1 1324.48 1279.91 77.05 o -21 7 1 458.97 490.47 40.00 o -19 7 1 743.37 800.91 49.05 o -17 7 1 894.24 855.44 49.06 o -15 7 1 1927.58 1870.48 75.42 o -13 7 1 33.10 48.77 17.29 o -11 7 1 340.46 375.49 26.39 o -9 7 1 1823.61 1982.76 65.01 o -7 7 1 3716.52 3687.74 108.44 o -5 7 1 3803.41 3690.37 107.94 o -3 7 1 1014.03 874.32 36.39 o -1 7 1 530.74 531.95 26.39 o 1 7 1 13.93 1.57 9.35 o 3 7 1 97.56 95.54 13.89 o 5 7 1 613.62 613.58 27.18 o 7 7 1 545.29 653.46 28.16 o 9 7 1 2411.66 2674.25 76.87 o 11 7 1 2426.50 2631.97 106.39 o 13 7 1 342.95 350.89 28.56 o 15 7 1 19.01 28.91 17.36 o 17 7 1 855.09 742.52 41.04 o 19 7 1 5.12 -2.58 20.05 o 21 7 1 1175.11 1120.39 58.76 o 23 7 1 71.43 99.33 31.13 o 25 7 1 847.13 997.46 104.18 o 27 7 1 220.65 276.59 47.16 o 29 7 1 97.21 93.97 43.37 o -26 8 1 2.86 -24.92 24.92 o -24 8 1 95.00 83.31 40.60 o -22 8 1 111.69 74.45 27.37 o -20 8 1 0.17 9.04 24.59 o -18 8 1 3.11 13.44 31.13 o -16 8 1 763.42 709.54 47.29 o -14 8 1 284.64 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