#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/63/2216318.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_2216318_Fobs loop_ _publ_author_name 'Ramesh, P.' 'Murugavel, S.' 'Pandi, A. Subbiah' 'Murugan, Ramalingam' 'Narayanan, S. Sriman' _publ_section_title ; (2E)-3-(2-Chlorophenyl)-1-[1'-(2-chlorophenyl)indoline-3-spiro-3'-perhydropyrrolo[1,2-a]indol-2'-yl]prop-2-en-1-one ; _journal_coeditor_code BT2616 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4851 _journal_volume 63 _journal_year 2007 _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 100.912 _cell_angle_gamma 90.000 _cell_length_a 24.8293 _cell_length_b 9.6387 _cell_length_c 24.0094 _exptl_crystal_F_000 2336.00 _reflns_d_resolution_high 0.7132 _[local]_cod_data_source_file bt2616Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OCTAMUR in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 571.36 _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 42380.69 8999.93 271.59 o 4 0 0 71832.39 73347.59 1175.26 o 6 0 0 47860.26 48101.56 627.11 o 8 0 0 8498.73 9921.04 123.84 o 10 0 0 16002.47 17778.90 254.87 o 12 0 0 38887.91 40324.91 476.58 o 14 0 0 207.81 207.64 10.64 o 16 0 0 27854.76 28902.01 501.51 o 18 0 0 375.50 338.83 23.26 o 20 0 0 20.78 34.08 17.07 o 22 0 0 5503.62 5798.85 125.68 o 24 0 0 0.63 22.11 23.91 o 26 0 0 45.72 33.82 27.86 o 28 0 0 227.02 351.52 42.27 o 30 0 0 35.46 85.64 35.12 o 32 0 0 64.63 67.41 38.64 o 34 0 0 1.11 69.88 57.96 o 3 1 0 14134.73 14903.63 111.24 o 5 1 0 336.81 266.53 3.68 o 7 1 0 5606.32 5914.44 44.73 o 9 1 0 3544.10 4105.36 38.06 o 11 1 0 0.25 -3.37 3.37 o 13 1 0 8900.78 9214.33 90.79 o 15 1 0 1487.35 1336.78 22.10 o 17 1 0 0.27 0.69 8.62 o 19 1 0 986.51 943.39 25.68 o 21 1 0 1417.22 1407.61 38.63 o 23 1 0 19.57 38.10 15.27 o 25 1 0 33.01 18.50 17.09 o 27 1 0 227.64 324.68 31.98 o 29 1 0 1.14 3.36 20.15 o 31 1 0 188.65 243.31 42.05 o 33 1 0 60.98 97.36 33.39 o 0 2 0 258.93 189.03 6.17 o 2 2 0 32233.66 33867.92 250.98 o 4 2 0 30193.34 30717.85 202.51 o 6 2 0 1880.14 1676.90 15.42 o 8 2 0 6692.84 6747.65 52.89 o 10 2 0 7.31 -3.01 3.01 o 12 2 0 2840.07 2792.55 30.66 o 14 2 0 16.83 7.58 5.63 o 16 2 0 575.55 428.41 12.82 o 18 2 0 839.98 927.60 22.28 o 20 2 0 138.19 183.84 18.15 o 22 2 0 200.22 169.18 18.55 o 24 2 0 2977.14 3135.28 66.19 o 26 2 0 592.34 533.40 32.37 o 28 2 0 41.71 38.78 25.52 o 30 2 0 0.88 -6.48 30.56 o 32 2 0 7.34 26.88 38.67 o 1 3 0 2423.40 2386.83 32.40 o 3 3 0 6242.50 6382.15 53.46 o 5 3 0 34190.44 35975.07 264.59 o 7 3 0 1650.15 1694.77 17.24 o 9 3 0 1.10 15.80 5.07 o 11 3 0 17585.57 18737.30 159.39 o 13 3 0 239.86 328.47 9.70 o 15 3 0 891.52 949.30 15.93 o 17 3 0 6530.50 6839.11 71.93 o 19 3 0 4945.90 4936.93 74.44 o 21 3 0 6613.70 6462.19 106.46 o 23 3 0 150.59 81.15 19.38 o 25 3 0 0.30 -4.03 20.56 o 27 3 0 4.39 12.10 23.57 o 29 3 0 415.23 497.31 51.52 o 31 3 0 6.74 57.50 39.33 o 33 3 0 107.69 115.59 65.25 o 0 4 0 28153.01 30004.27 435.45 o 2 4 0 3165.44 3274.01 41.34 o 4 4 0 5.38 27.42 4.72 o 6 4 0 155.82 158.32 5.34 o 8 4 0 695.36 848.04 12.51 o 10 4 0 10169.45 11034.37 92.69 o 12 4 0 541.65 526.64 11.73 o 14 4 0 18.91 30.89 5.99 o 16 4 0 128.89 132.63 8.61 o 18 4 0 38.92 61.69 11.14 o 20 4 0 1196.79 1236.55 31.48 o 22 4 0 4.39 1.18 19.38 o 24 4 0 56.49 38.35 26.00 o 26 4 0 41.79 26.74 28.05 o 28 4 0 47.22 42.73 50.67 o 30 4 0 12.42 65.91 56.97 o 32 4 0 51.16 21.53 61.27 o 1 5 0 3474.46 3621.38 57.37 o 3 5 0 396.57 691.64 73.17 o 5 5 0 16697.77 17708.13 165.86 o 7 5 0 281.17 375.84 14.74 o 9 5 0 12699.58 13744.86 125.07 o 11 5 0 42.80 65.48 23.58 o 13 5 0 113.52 168.61 8.61 o 15 5 0 1249.00 1164.37 20.49 o 17 5 0 3577.12 3743.68 60.75 o 19 5 0 1038.76 965.66 52.95 o 21 5 0 1973.35 1882.12 56.28 o 23 5 0 399.13 495.58 32.82 o 25 5 0 168.42 94.73 34.66 o 27 5 0 7.95 53.32 51.34 o 29 5 0 88.51 201.37 61.60 o 31 5 0 66.15 43.06 60.61 o 0 6 0 48.80 57.89 17.78 o 2 6 0 723.42 730.01 26.22 o 4 6 0 2542.03 2489.70 69.94 o 6 6 0 1423.24 1430.31 22.70 o 8 6 0 496.07 546.96 11.71 o 10 6 0 505.84 573.82 13.43 o 12 6 0 144.29 152.57 19.69 o 14 6 0 278.23 286.12 11.17 o 16 6 0 1407.47 1262.34 29.23 o 18 6 0 1.52 2.96 14.02 o 20 6 0 224.38 177.86 23.83 o 22 6 0 329.63 344.56 60.94 o 24 6 0 45.93 44.84 32.70 o 26 6 0 6.64 -9.27 33.49 o 28 6 0 24.43 -37.76 49.02 o 30 6 0 33.91 11.92 58.29 o 1 7 0 313.20 374.19 21.41 o 3 7 0 1423.59 1526.12 41.18 o 5 7 0 70.03 62.14 8.65 o 7 7 0 995.24 996.17 21.73 o 9 7 0 224.56 211.33 10.78 o 11 7 0 955.56 899.05 20.22 o 13 7 0 432.22 446.34 21.47 o 15 7 0 140.69 170.65 20.32 o 17 7 0 42.97 29.81 16.27 o 19 7 0 235.65 221.48 26.16 o 21 7 0 701.61 604.58 44.23 o 23 7 0 21.30 -4.26 34.11 o 25 7 0 70.01 53.42 35.88 o 27 7 0 44.06 37.21 38.50 o 29 7 0 22.45 26.50 56.64 o 0 8 0 1438.24 1309.60 87.11 o 2 8 0 22.91 20.71 23.42 o 4 8 0 30.47 -2.33 24.12 o 6 8 0 1127.60 1024.37 28.37 o 8 8 0 251.66 243.29 17.76 o 10 8 0 199.25 129.79 19.54 o 12 8 0 229.46 169.72 15.45 o 14 8 0 9.31 -7.66 10.95 o 16 8 0 19.93 12.34 21.60 o 18 8 0 7.21 -2.98 19.60 o 20 8 0 0.35 -4.22 26.33 o 22 8 0 85.98 98.92 34.14 o 24 8 0 623.84 656.46 75.18 o 26 8 0 14.90 12.70 43.22 o 1 9 0 1060.16 1104.37 58.76 o 3 9 0 1796.65 1850.56 102.67 o 5 9 0 813.45 759.81 24.62 o 7 9 0 21.45 17.09 12.98 o 9 9 0 1173.41 1192.10 46.35 o 11 9 0 172.97 134.82 20.95 o 13 9 0 178.88 166.64 23.42 o 15 9 0 0.46 -2.72 19.06 o 17 9 0 38.02 55.74 25.40 o 19 9 0 9.50 5.38 22.21 o 21 9 0 269.35 252.90 39.75 o 23 9 0 35.00 3.39 30.95 o 25 9 0 29.23 6.28 48.03 o 0 10 0 1416.74 1276.48 98.04 o 2 10 0 640.95 582.59 47.98 o 4 10 0 75.60 95.22 12.86 o 6 10 0 9.40 14.23 16.34 o 8 10 0 11.90 10.87 40.69 o 10 10 0 123.87 109.16 21.40 o 12 10 0 0.44 -18.38 26.35 o 14 10 0 170.78 135.91 18.42 o 16 10 0 7.59 -16.60 28.49 o 18 10 0 45.83 25.90 35.77 o 20 10 0 121.08 141.63 25.35 o 22 10 0 52.39 18.92 31.30 o 1 11 0 0.29 -52.84 68.39 o 3 11 0 122.73 121.73 17.96 o 5 11 0 419.70 470.68 30.35 o 7 11 0 59.60 48.09 19.52 o 9 11 0 5.64 12.78 20.36 o 11 11 0 11.71 -8.22 13.62 o 13 11 0 63.92 61.09 20.85 o 15 11 0 140.49 120.21 32.30 o 17 11 0 39.45 57.96 42.06 o 19 11 0 3.62 -44.71 44.71 o 0 12 0 22.06 62.60 55.31 o 2 12 0 34.69 23.94 16.70 o 4 12 0 23.20 35.84 19.24 o 6 12 0 1.33 -15.36 18.96 o 8 12 0 132.60 154.30 18.01 o 10 12 0 7.00 1.94 28.19 o 12 12 0 170.42 196.39 54.32 o 14 12 0 53.34 25.30 30.39 o 1 13 0 5.57 32.98 21.67 o 3 13 0 5.34 20.83 20.05 o 5 13 0 95.57 68.32 26.72 o 7 13 0 201.55 249.47 24.59 o 9 13 0 33.48 36.92 22.84 o -33 1 1 0.16 40.85 30.00 o -31 1 1 87.16 170.78 33.78 o -29 1 1 248.34 355.11 31.18 o -27 1 1 53.41 45.61 20.43 o -25 1 1 17.49 53.47 23.43 o -23 1 1 172.16 214.72 19.74 o -21 1 1 253.95 267.14 21.75 o -19 1 1 414.65 442.92 17.88 o -17 1 1 753.45 742.81 20.94 o -15 1 1 206.04 249.22 14.71 o -13 1 1 3678.80 3760.20 46.80 o -11 1 1 3005.45 3298.47 38.53 o -9 1 1 2904.72 3369.13 54.21 o -7 1 1 7638.08 7891.45 55.65 o -5 1 1 19119.75 19823.41 131.71 o -3 1 1 176.79 153.10 3.73 o -1 1 1 65.26 96.20 3.77 o 1 1 1 2026.85 1898.77 21.66 o 3 1 1 9704.23 9777.50 86.06 o 5 1 1 6124.58 6361.54 52.79 o 7 1 1 1283.94 1264.94 14.40 o 9 1 1 133.79 128.08 3.94 o 11 1 1 13913.38 15309.66 141.86 o 13 1 1 4.31 10.22 4.52 o 15 1 1 2025.09 2174.39 28.10 o 17 1 1 1.48 -3.52 5.52 o 19 1 1 1078.71 1133.84 32.59 o 21 1 1 61.79 23.52 14.16 o 23 1 1 315.26 341.84 22.38 o 25 1 1 4.34 49.82 18.85 o 27 1 1 18.66 -3.84 20.37 o 29 1 1 13.56 2.88 21.72 o 31 1 1 16.65 -11.81 26.40 o 33 1 1 12.57 -36.27 36.27 o -32 2 1 7.53 -9.07 51.83 o -30 2 1 131.23 167.38 68.28 o -28 2 1 1.52 2.53 35.78 o -26 2 1 107.37 49.06 20.83 o -24 2 1 408.56 488.80 28.31 o -22 2 1 15.41 20.89 15.70 o -20 2 1 1790.88 1727.20 42.96 o -18 2 1 0.20 -1.85 8.19 o -16 2 1 1122.70 1202.35 22.31 o -14 2 1 2748.52 2732.26 32.99 o -12 2 1 7689.14 9579.92 84.20 o -10 2 1 8390.68 8711.88 70.21 o -8 2 1 5638.03 5377.22 44.09 o -6 2 1 10276.66 11156.79 84.30 o -4 2 1 19146.17 18747.69 124.38 o -2 2 1 150925.47 147949.69 1042.61 o 0 2 1 13106.43 13351.04 145.02 o 2 2 1 29952.63 30541.78 241.20 o 4 2 1 57203.74 58859.39 447.12 o 6 2 1 13072.42 13418.56 108.94 o 8 2 1 189.57 124.72 4.21 o 10 2 1 857.03 820.95 11.58 o 12 2 1 367.22 309.79 7.76 o 14 2 1 10250.84 10301.59 97.23 o 16 2 1 1873.93 2153.24 28.81 o 18 2 1 447.93 442.07 13.99 o 20 2 1 421.03 478.51 23.94 o 22 2 1 20.47 34.42 15.91 o 24 2 1 520.94 513.48 27.75 o 26 2 1 92.34 145.02 25.10 o 28 2 1 34.93 -9.67 23.20 o 30 2 1 3.08 -11.64 26.06 o 32 2 1 80.87 171.16 50.18 o -33 3 1 106.59 61.94 62.93 o -31 3 1 1.17 61.27 52.00 o -29 3 1 174.55 234.50 61.94 o -27 3 1 175.58 189.24 30.25 o -25 3 1 225.74 239.65 41.50 o -23 3 1 233.91 261.97 23.13 o -21 3 1 5440.13 5113.43 89.06 o -19 3 1 1484.92 1534.91 52.29 o -17 3 1 8983.22 8267.29 85.68 o -15 3 1 4259.55 4431.50 45.97 o -13 3 1 3121.15 2930.78 30.66 o -11 3 1 17228.80 17218.49 161.08 o -9 3 1 46.73 58.91 4.73 o -7 3 1 5628.35 5378.62 48.22 o -5 3 1 39588.38 41983.53 309.78 o -3 3 1 5135.91 5244.85 41.64 o -1 3 1 29954.59 30241.93 272.48 o 1 3 1 14480.61 14688.58 118.93 o 3 3 1 181.32 160.60 7.46 o 5 3 1 16350.22 16362.42 127.36 o 7 3 1 1714.81 2107.94 19.70 o 9 3 1 521.36 621.08 11.10 o 11 3 1 1654.10 1541.43 18.38 o 13 3 1 648.42 708.30 13.39 o 15 3 1 638.80 717.90 15.76 o 17 3 1 1022.65 1002.74 23.23 o 19 3 1 1153.76 1132.19 28.56 o 21 3 1 816.22 965.32 34.82 o 23 3 1 1083.28 918.20 34.61 o 25 3 1 0.55 -9.92 19.73 o 27 3 1 4.59 36.78 26.01 o 29 3 1 14.09 20.15 49.35 o 31 3 1 14.09 -32.87 32.87 o 33 3 1 0.12 -13.25 53.32 o -32 4 1 80.69 44.05 58.96 o -30 4 1 13.67 6.29 53.99 o -28 4 1 58.39 16.23 50.67 o -26 4 1 276.79 275.14 41.20 o -24 4 1 1240.87 1170.90 51.61 o -22 4 1 54.06 -3.40 19.41 o -20 4 1 9.92 74.56 17.22 o -18 4 1 1379.80 1599.12 30.92 o -16 4 1 146.07 142.03 8.99 o -14 4 1 13.35 12.46 5.41 o -12 4 1 5.39 20.97 6.17 o -10 4 1 6945.50 7042.38 71.82 o -8 4 1 263.95 355.31 8.70 o -6 4 1 1214.30 1392.31 19.94 o -4 4 1 4119.08 4027.17 37.71 o -2 4 1 1629.33 1918.04 27.95 o 0 4 1 362.82 360.82 12.04 o 2 4 1 1897.75 1767.64 28.40 o 4 4 1 4285.76 4540.65 41.90 o 6 4 1 318.88 267.37 10.58 o 8 4 1 1.46 24.14 4.11 o 10 4 1 2730.21 2770.80 27.17 o 12 4 1 317.72 220.28 17.23 o 14 4 1 815.01 779.69 17.09 o 16 4 1 249.47 276.95 10.72 o 18 4 1 38.84 36.05 10.88 o 20 4 1 576.23 580.70 24.28 o 22 4 1 117.44 93.64 20.80 o 24 4 1 29.81 -6.56 25.12 o 26 4 1 14.06 -6.48 32.83 o 28 4 1 0.88 -2.67 35.51 o 30 4 1 249.35 280.20 65.58 o 32 4 1 3.14 -37.10 56.64 o -31 5 1 132.79 136.13 65.91 o -29 5 1 201.52 211.97 64.25 o -27 5 1 184.36 157.56 39.65 o -25 5 1 214.26 229.39 39.22 o -23 5 1 46.74 24.34 22.56 o -21 5 1 1003.31 1032.13 53.38 o -19 5 1 1147.98 1133.33 29.60 o -17 5 1 1185.69 1169.90 24.73 o -15 5 1 70.90 82.80 8.48 o -13 5 1 54.90 78.68 7.44 o -11 5 1 3280.43 3209.80 35.14 o -9 5 1 65.36 87.01 8.92 o -7 5 1 274.95 322.18 8.27 o -5 5 1 3356.24 3261.14 119.34 o -3 5 1 3396.94 3316.44 47.97 o -1 5 1 2723.10 2989.75 38.80 o 1 5 1 565.86 686.16 25.05 o 3 5 1 7449.79 8000.86 100.29 o 7 5 1 7615.68 8033.64 72.36 o 9 5 1 2626.37 3259.91 96.93 o 11 5 1 27.96 15.80 5.97 o 13 5 1 1749.10 1754.71 23.81 o 15 5 1 477.98 518.19 19.49 o 17 5 1 903.70 923.83 24.41 o 19 5 1 4453.12 4449.94 75.02 o 21 5 1 24.33 48.25 19.69 o 23 5 1 79.92 47.24 25.91 o 25 5 1 484.98 580.47 49.12 o 27 5 1 37.18 55.64 52.00 o 29 5 1 91.94 143.74 61.27 o 31 5 1 13.94 75.18 64.25 o -30 6 1 22.35 8.94 57.30 o -28 6 1 195.25 85.45 57.63 o -26 6 1 246.41 174.87 39.46 o -24 6 1 311.77 394.32 43.68 o -22 6 1 0.83 8.77 27.63 o -20 6 1 183.87 236.00 27.91 o -18 6 1 260.19 280.09 18.68 o -16 6 1 280.08 282.98 15.91 o -14 6 1 165.51 155.33 9.63 o -12 6 1 2357.84 2392.66 29.35 o -10 6 1 397.21 379.10 12.83 o -8 6 1 316.75 328.59 9.25 o -6 6 1 3557.46 3391.80 46.13 o -4 6 1 174.06 260.32 15.44 o -2 6 1 57.10 37.51 11.41 o 0 6 1 4952.55 4533.74 81.45 o 2 6 1 1376.47 1476.80 44.68 o 4 6 1 378.39 302.63 14.72 o 6 6 1 2162.65 1993.71 24.44 o 8 6 1 147.40 185.89 8.15 o 10 6 1 1999.49 2074.07 26.28 o 12 6 1 24.80 1.90 8.12 o 14 6 1 601.27 587.69 16.84 o 16 6 1 1005.27 1068.39 23.03 o 18 6 1 56.72 53.94 16.12 o 20 6 1 641.64 656.47 45.08 o 22 6 1 239.31 247.20 35.83 o 24 6 1 126.84 121.66 34.78 o 26 6 1 23.00 15.04 34.68 o 28 6 1 16.44 56.64 55.97 o 30 6 1 17.86 -35.44 55.64 o -29 7 1 4.92 -35.77 53.66 o -27 7 1 4.44 19.79 37.29 o -25 7 1 72.54 22.55 35.13 o -23 7 1 0.12 -0.67 29.63 o -21 7 1 173.96 215.90 28.19 o -19 7 1 242.34 242.46 26.45 o -17 7 1 5.56 15.32 16.13 o -15 7 1 1240.21 1163.08 24.11 o -13 7 1 1023.14 963.37 19.76 o -11 7 1 3168.00 3154.33 46.58 o -9 7 1 1152.09 1264.22 28.90 o -7 7 1 644.89 610.90 17.28 o -5 7 1 1873.60 1796.39 32.02 o -3 7 1 325.06 304.92 19.86 o -1 7 1 367.49 303.67 20.20 o 1 7 1 3357.98 3431.19 68.86 o 3 7 1 935.28 808.01 29.82 o 5 7 1 502.52 479.75 14.89 o 7 7 1 3636.64 3563.42 49.62 o 9 7 1 180.13 182.98 9.83 o 11 7 1 650.46 568.40 16.45 o 13 7 1 369.68 351.47 18.10 o 15 7 1 27.32 38.49 11.80 o 17 7 1 293.57 293.83 19.25 o 19 7 1 758.44 743.04 45.08 o 21 7 1 0.09 11.76 29.04 o 23 7 1 228.37 211.33 126.36 o 25 7 1 4.16 0.00 34.43 o 27 7 1 132.23 138.23 40.04 o -26 8 1 58.69 42.75 37.28 o -24 8 1 54.81 75.69 35.60 o -22 8 1 381.15 411.11 42.06 o -20 8 1 79.27 62.12 24.02 o -18 8 1 359.39 343.36 28.94 o -16 8 1 758.35 736.79 43.17 o -14 8 1 49.49 36.37 10.87 o -12 8 1 526.30 534.80 30.08 o -10 8 1 165.84 193.69 27.46 o -8 8 1 19.78 -1.55 16.33 o -6 8 1 10.57 -5.98 14.53 o -4 8 1 2011.45 1900.46 51.22 o -2 8 1 39.95 23.10 23.06 o 0 8 1 5331.70 5147.05 134.31 o 2 8 1 309.23 268.66 32.67 o 4 8 1 2202.21 2161.98 75.27 o 6 8 1 87.00 35.99 14.12 o 8 8 1 704.20 734.49 26.66 o 10 8 1 97.95 126.11 16.16 o 12 8 1 1419.00 1409.02 31.11 o 14 8 1 2.03 3.99 12.22 o 16 8 1 257.52 317.31 19.16 o 18 8 1 0.03 38.60 25.06 o 20 8 1 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