#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180953 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203379.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_2203379_Fobs loop_ _publ_author_name 'Seshadri, P. R.' 'Selvanayagam, S.' 'Velmurugan, D.' 'Ravikumar, K.' 'Sureshbabu, A. R.' 'Raghunathan, R.' _publ_section_title ; 5,7-Dibromo-1'-methyl-2'-(4-methoxybenzoyl)-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-3''-1H-indole-2,2''(3H,3''H)-dione methanol solvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o550 _journal_page_last o552 _journal_volume 60 _journal_year 2004 _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 96.979 _cell_angle_gamma 90.000 _cell_length_a 23.2850 _cell_length_b 7.8966 _cell_length_c 15.1669 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7567 _cod_data_source_file bt6420Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JS05 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.53 _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 1426.30 1382.15 51.13 o 3 0 0 6967.16 7490.28 272.71 o 4 0 0 41068.64 43451.04 1572.74 o 5 0 0 2024.03 1840.80 71.28 o 6 0 0 8282.40 7646.78 280.46 o 7 0 0 1803.01 2003.50 79.02 o 8 0 0 291.74 271.16 18.59 o 9 0 0 21890.12 24782.68 901.81 o 10 0 0 11064.30 12231.74 449.35 o 11 0 0 7326.22 7307.44 272.71 o 12 0 0 4274.83 4470.30 171.99 o 13 0 0 2943.29 3185.77 128.61 o 14 0 0 2100.46 2051.54 89.87 o 15 0 0 728.63 636.84 43.39 o 16 0 0 205.60 213.83 27.89 o 17 0 0 163.17 141.00 27.89 o 18 0 0 30.83 9.30 26.34 o 19 0 0 119.64 117.76 30.99 o 20 0 0 113.21 106.92 30.99 o 21 0 0 119.58 89.87 30.99 o 22 0 0 413.55 325.39 41.84 o 23 0 0 376.12 385.83 46.48 o 1 1 0 9086.96 9681.27 174.30 o 2 1 0 3954.66 4060.45 73.97 o 3 1 0 1694.02 1721.16 32.53 o 4 1 0 495.90 297.97 8.31 o 5 1 0 1696.53 2260.76 49.48 o 6 1 0 4304.44 4218.27 78.04 o 7 1 0 1656.34 1498.73 29.79 o 8 1 0 2123.71 2603.24 49.74 o 9 1 0 1695.84 1784.97 35.78 o 10 1 0 13238.91 14654.25 265.30 o 11 1 0 4538.18 4699.19 88.28 o 12 1 0 5035.06 5226.46 113.81 o 13 1 0 13826.76 14799.81 312.12 o 14 1 0 9601.68 9844.74 210.13 o 15 1 0 6053.37 6283.24 137.05 o 16 1 0 2247.18 2118.37 67.38 o 17 1 0 4280.66 4198.00 134.03 o 18 1 0 3722.54 3702.50 108.47 o 19 1 0 1038.48 997.18 44.92 o 20 1 0 87.62 69.73 21.91 o 21 1 0 52.98 41.84 30.99 o 22 1 0 1.80 -29.44 29.44 o 23 1 0 27.74 30.99 34.09 o 24 1 0 441.83 384.28 48.03 o 25 1 0 1058.12 1013.37 72.83 o 26 1 0 375.41 424.56 52.68 o 0 2 0 63240.88 63892.90 1618.64 o 1 2 0 36357.61 38287.88 686.72 o 2 2 0 5216.41 5472.11 100.52 o 3 2 0 10386.07 10981.58 198.70 o 4 2 0 10312.84 10599.72 192.12 o 5 2 0 20039.46 21824.13 392.94 o 6 2 0 202.10 190.58 7.86 o 7 2 0 237.10 309.12 10.74 o 8 2 0 286.99 268.91 15.54 o 9 2 0 36.54 22.03 7.38 o 10 2 0 2033.25 2103.29 42.73 o 11 2 0 3007.75 2986.92 58.44 o 12 2 0 2860.02 3009.13 59.41 o 13 2 0 281.60 331.39 15.60 o 14 2 0 635.15 629.15 19.83 o 15 2 0 770.47 753.17 22.38 o 16 2 0 237.57 261.48 21.91 o 17 2 0 1404.18 1372.56 83.67 o 18 2 0 132.90 182.84 34.09 o 19 2 0 256.46 294.40 38.74 o 20 2 0 692.86 669.38 51.13 o 21 2 0 21.99 49.58 29.44 o 22 2 0 80.77 145.65 37.19 o 23 2 0 19.53 -1.55 35.64 o 24 2 0 27.43 46.48 37.19 o 25 2 0 41.86 43.39 35.64 o 26 2 0 158.56 165.80 44.94 o 27 2 0 274.38 297.50 52.68 o 28 2 0 44.74 92.97 46.48 o 29 2 0 2.38 -18.59 44.94 o 1 3 0 1259.95 1475.79 30.39 o 2 3 0 1711.27 1831.93 32.12 o 3 3 0 1921.53 2180.14 44.28 o 4 3 0 46.85 41.19 6.49 o 5 3 0 1669.13 1801.97 36.19 o 6 3 0 1919.36 2134.54 42.39 o 7 3 0 275.22 390.97 13.95 o 8 3 0 775.22 862.31 21.02 o 9 3 0 5545.88 6236.79 115.99 o 10 3 0 2768.76 2744.58 62.02 o 11 3 0 678.08 623.90 18.47 o 12 3 0 1697.71 1785.55 38.66 o 13 3 0 4869.97 4970.59 155.27 o 14 3 0 5629.04 5733.56 126.06 o 15 3 0 4213.35 4597.94 103.35 o 16 3 0 1573.17 1481.32 79.02 o 17 3 0 1804.31 1716.84 86.77 o 18 3 0 412.55 481.89 44.94 o 19 3 0 26.81 6.20 29.44 o 20 3 0 342.71 357.93 41.84 o 21 3 0 212.58 204.53 40.29 o 22 3 0 2.33 24.79 34.09 o 23 3 0 3.98 -1.55 35.64 o 24 3 0 0.93 -26.34 37.19 o 25 3 0 133.04 86.77 38.74 o 26 3 0 103.86 48.03 44.94 o 27 3 0 70.97 6.20 46.48 o 28 3 0 14.02 6.20 48.03 o 29 3 0 24.73 66.63 49.58 o 0 4 0 3109.00 3091.97 84.91 o 1 4 0 3259.90 3076.74 60.23 o 2 4 0 4920.47 5162.80 86.47 o 3 4 0 2279.76 2307.93 46.64 o 4 4 0 4470.90 4487.88 85.41 o 5 4 0 4158.47 4662.42 88.30 o 6 4 0 15.64 12.44 7.36 o 7 4 0 1903.88 1948.32 40.75 o 8 4 0 1015.85 1035.54 25.17 o 9 4 0 1.48 -4.32 7.40 o 10 4 0 49.02 26.63 11.31 o 11 4 0 64.88 72.38 17.06 o 12 4 0 125.19 125.13 14.69 o 13 4 0 335.58 359.67 19.55 o 14 4 0 522.88 537.51 22.73 o 15 4 0 3.49 0.93 14.28 o 16 4 0 69.56 102.27 34.09 o 17 4 0 141.07 255.67 40.29 o 18 4 0 1.37 -29.44 29.44 o 19 4 0 4.83 -32.54 32.54 o 20 4 0 42.56 24.79 35.64 o 21 4 0 71.42 86.77 38.74 o 22 4 0 7.63 66.63 35.64 o 23 4 0 6.39 41.84 35.64 o 24 4 0 178.26 141.00 46.48 o 25 4 0 247.78 260.32 52.68 o 26 4 0 23.66 41.84 43.39 o 27 4 0 11.89 -46.48 46.48 o 1 5 0 324.39 317.38 13.64 o 2 5 0 1859.11 1849.39 40.43 o 3 5 0 1573.07 1664.80 36.74 o 4 5 0 114.39 128.23 10.51 o 5 5 0 138.76 176.03 16.10 o 6 5 0 878.56 803.03 22.65 o 7 5 0 2774.66 2816.11 67.66 o 8 5 0 490.11 486.70 24.80 o 9 5 0 477.18 478.13 30.10 o 10 5 0 374.18 436.92 21.16 o 11 5 0 446.91 399.90 35.64 o 12 5 0 154.56 186.43 18.09 o 13 5 0 960.05 1030.75 34.74 o 14 5 0 7.99 -7.55 16.39 o 15 5 0 1661.04 1680.33 48.10 o 16 5 0 30.33 37.76 20.73 o 17 5 0 686.59 782.50 58.88 o 18 5 0 151.99 154.95 37.19 o 19 5 0 1017.52 1035.07 75.93 o 20 5 0 353.99 405.97 49.58 o 21 5 0 13.23 -13.95 37.19 o 22 5 0 4.05 15.49 41.84 o 23 5 0 74.16 21.69 38.74 o 24 5 0 0.76 -41.84 41.84 o 25 5 0 67.60 91.42 49.58 o 0 6 0 135.96 120.74 17.86 o 1 6 0 16.62 16.38 10.75 o 2 6 0 3.72 -3.54 10.56 o 3 6 0 34.82 22.34 11.12 o 4 6 0 749.48 721.13 27.97 o 5 6 0 27.01 7.80 16.06 o 6 6 0 211.91 216.90 19.71 o 7 6 0 819.79 801.67 42.60 o 8 6 0 1947.83 1985.78 53.66 o 9 6 0 340.73 360.07 29.72 o 10 6 0 53.76 81.08 23.13 o 11 6 0 962.69 1017.46 50.36 o 12 6 0 1277.12 1306.27 41.67 o 13 6 0 19.77 53.83 23.10 o 14 6 0 95.21 99.00 33.56 o 15 6 0 15.14 20.21 17.99 o 16 6 0 135.54 94.52 40.29 o 17 6 0 14.78 24.79 37.19 o 18 6 0 137.95 145.65 46.48 o 19 6 0 40.98 103.82 41.84 o 20 6 0 17.99 -7.75 43.39 o 21 6 0 119.79 189.04 48.03 o 22 6 0 228.62 247.92 55.78 o 23 6 0 175.82 247.92 54.23 o 1 7 0 254.79 281.02 21.41 o 2 7 0 653.62 625.76 28.15 o 3 7 0 53.98 56.19 17.07 o 4 7 0 44.31 31.70 16.10 o 5 7 0 643.21 598.87 26.87 o 6 7 0 171.83 172.79 34.15 o 7 7 0 506.18 584.53 70.21 o 8 7 0 94.91 123.50 19.61 o 9 7 0 27.53 41.60 17.41 o 10 7 0 6.84 18.96 24.79 o 11 7 0 21.86 51.35 26.35 o 12 7 0 3.94 2.55 19.03 o 13 7 0 59.26 37.52 20.79 o 14 7 0 3.80 -19.55 19.55 o 15 7 0 72.33 79.78 22.25 o 16 7 0 68.46 23.24 38.74 o 17 7 0 0.98 -41.84 41.84 o 18 7 0 42.26 43.39 44.94 o 19 7 0 111.11 114.66 49.58 o 20 7 0 151.70 150.30 48.03 o 21 7 0 23.64 46.48 44.94 o 0 8 0 612.65 749.96 60.43 o 1 8 0 469.81 466.45 35.64 o 2 8 0 3.18 -15.72 22.93 o 3 8 0 186.24 192.63 31.76 o 4 8 0 74.64 64.91 19.50 o 5 8 0 41.95 27.42 25.31 o 6 8 0 1.53 -6.92 18.46 o 7 8 0 135.13 135.29 20.74 o 8 8 0 376.87 387.47 33.75 o 9 8 0 69.36 127.43 23.48 o 10 8 0 334.40 373.68 28.55 o 11 8 0 514.68 543.11 32.18 o 12 8 0 338.55 412.83 30.33 o 13 8 0 116.59 149.77 25.44 o 14 8 0 38.51 65.49 25.66 o 15 8 0 91.52 133.30 49.58 o 16 8 0 2.65 35.64 46.48 o 17 8 0 24.20 37.19 46.48 o 18 8 0 42.01 37.19 51.13 o 1 9 0 60.97 44.32 51.91 o 2 9 0 158.41 149.94 31.55 o 3 9 0 19.18 17.11 27.92 o 4 9 0 4.52 0.66 26.83 o 5 9 0 5.37 24.70 28.42 o 6 9 0 39.72 76.06 32.20 o 7 9 0 1.57 -24.79 30.99 o 8 9 0 56.20 79.24 25.44 o 9 9 0 76.30 90.80 26.53 o 10 9 0 1.80 36.41 25.60 o 11 9 0 5.29 26.74 25.91 o 12 9 0 9.99 7.26 26.23 o 13 9 0 0.93 4.68 25.60 o 14 9 0 0.55 18.86 26.53 o 15 9 0 3.50 54.23 46.48 o 0 10 0 6.34 29.44 48.03 o 1 10 0 88.69 105.73 34.50 o 2 10 0 18.57 -5.50 31.55 o 3 10 0 13.62 -20.14 32.87 o 4 10 0 12.61 91.42 51.13 o -25 1 1 20.21 7.75 34.09 o -24 1 1 31.13 65.08 34.09 o -23 1 1 243.91 300.60 41.84 o -22 1 1 19.52 9.30 30.99 o -21 1 1 465.09 402.87 43.39 o -20 1 1 8.71 -12.40 26.34 o -19 1 1 333.56 359.99 47.26 o -18 1 1 134.62 145.25 21.34 o -17 1 1 53.36 84.11 16.96 o -16 1 1 182.76 236.35 14.48 o -15 1 1 146.25 98.04 15.61 o -14 1 1 2529.81 2552.85 59.50 o -13 1 1 1792.81 1800.95 43.70 o -12 1 1 2175.15 2157.07 50.33 o -11 1 1 445.50 589.56 19.97 o -10 1 1 2121.49 2047.56 50.93 o -9 1 1 2922.97 2742.34 61.41 o -8 1 1 387.89 346.24 11.13 o -7 1 1 1269.51 1350.03 27.46 o -6 1 1 3003.45 3381.12 63.12 o -5 1 1 9462.44 10373.90 187.86 o -4 1 1 2987.76 3090.93 66.87 o -3 1 1 3865.29 4373.87 112.30 o -2 1 1 2449.90 2531.78 53.97 o -1 1 1 28187.76 30711.15 555.21 o 0 1 1 2676.64 2925.72 48.23 o 1 1 1 4797.68 5331.80 86.88 o 2 1 1 1526.21 1440.67 24.52 o 3 1 1 14196.41 15245.84 315.44 o 4 1 1 3824.24 4277.54 78.61 o 5 1 1 1084.62 1130.04 22.77 o 6 1 1 2208.61 2291.27 48.98 o 7 1 1 42.63 57.41 6.49 o 8 1 1 7.15 11.45 4.92 o 9 1 1 581.27 523.97 28.40 o 10 1 1 313.27 369.47 13.20 o 11 1 1 1845.19 2075.92 41.46 o 12 1 1 1428.54 1581.50 39.20 o 13 1 1 56.06 51.78 8.50 o 14 1 1 205.55 216.79 11.91 o 15 1 1 204.44 238.84 21.34 o 16 1 1 79.02 57.34 19.37 o 17 1 1 0.50 -16.14 16.96 o 18 1 1 100.15 89.12 20.25 o 19 1 1 436.89 440.46 32.54 o 20 1 1 77.19 67.57 26.34 o 21 1 1 35.86 17.99 24.79 o 22 1 1 47.25 65.08 35.64 o 23 1 1 2.60 -13.95 34.09 o 24 1 1 0.07 15.49 35.64 o 25 1 1 44.40 -27.89 38.74 o 26 1 1 22.50 27.89 40.29 o 27 1 1 36.86 12.40 43.39 o -28 2 1 22.76 27.89 43.39 o -27 2 1 0.94 0.00 40.29 o -26 2 1 53.16 -26.34 37.19 o -25 2 1 112.67 97.62 40.29 o -24 2 1 286.98 303.70 44.94 o -23 2 1 72.86 80.57 32.54 o -22 2 1 75.09 17.04 32.54 o -21 2 1 342.87 247.92 38.74 o -20 2 1 27.39 -26.34 26.34 o -19 2 1 0.92 -26.34 26.34 o -18 2 1 381.88 330.04 38.74 o -17 2 1 37.71 4.65 23.24 o -16 2 1 43.48 63.61 10.88 o -15 2 1 746.67 778.15 22.78 o -14 2 1 2232.51 2150.51 45.26 o -13 2 1 102.42 127.05 9.92 o -12 2 1 180.42 189.91 10.60 o -11 2 1 189.42 198.47 14.54 o -10 2 1 639.89 663.59 18.10 o -9 2 1 74.89 89.86 12.30 o -8 2 1 6942.70 7806.27 143.31 o -7 2 1 12.33 10.72 6.45 o -6 2 1 11.07 18.50 4.36 o -5 2 1 12609.27 12897.90 233.36 o -4 2 1 2604.01 2554.45 43.08 o -3 2 1 3488.58 3855.80 71.46 o -2 2 1 1879.51 2052.10 39.50 o -1 2 1 117.63 86.01 5.12 o 0 2 1 85.14 105.78 11.53 o 1 2 1 596.61 613.75 12.69 o 2 2 1 3363.55 3405.01 56.68 o 3 2 1 2282.84 2163.02 36.98 o 4 2 1 5707.36 5764.03 105.92 o 5 2 1 10729.51 11366.40 206.04 o 6 2 1 6437.60 6551.66 120.24 o 7 2 1 2148.54 2092.58 41.22 o 8 2 1 565.64 725.75 17.90 o 9 2 1 2272.50 2247.97 52.66 o 10 2 1 391.18 397.53 13.15 o 11 2 1 8.19 20.88 8.71 o 12 2 1 6163.66 6655.14 124.07 o 13 2 1 1591.89 1429.51 32.17 o 14 2 1 836.42 730.24 25.94 o 15 2 1 1555.85 1285.93 47.65 o 16 2 1 5108.15 4827.88 136.41 o 17 2 1 1690.95 1547.85 56.42 o 18 2 1 2523.85 2003.37 84.45 o 19 2 1 12.27 1.55 27.89 o 20 2 1 1.95 -15.49 30.99 o 21 2 1 73.25 117.76 37.19 o 22 2 1 12.45 20.14 34.09 o 23 2 1 7.86 -23.24 30.99 o 24 2 1 44.98 49.58 38.74 o 25 2 1 155.77 173.54 44.94 o 26 2 1 32.28 55.78 41.84 o 27 2 1 53.81 41.84 43.39 o 28 2 1 2.42 -44.94 44.94 o 29 2 1 7.36 -1.55 48.03 o -29 3 1 2.58 -13.95 41.84 o -28 3 1 47.07 29.44 46.48 o -27 3 1 2.85 -41.84 41.84 o -26 3 1 158.31 54.23 44.94 o -25 3 1 17.01 35.64 40.29 o -24 3 1 104.70 165.80 41.84 o -23 3 1 399.49 401.32 49.58 o -22 3 1 555.81 599.66 52.68 o -21 3 1 785.96 892.51 63.53 o -20 3 1 490.09 497.39 49.58 o -19 3 1 651.26 711.22 55.78 o -18 3 1 862.68 914.20 60.43 o -17 3 1 1155.35 1193.11 71.28 o -16 3 1 0.09 0.34 12.88 o -15 3 1 61.52 27.06 22.81 o -14 3 1 1542.55 1331.95 37.78 o -13 3 1 4229.33 3990.37 109.55 o -12 3 1 8371.53 8287.75 153.56 o -11 3 1 4168.16 3611.45 69.87 o -10 3 1 6602.68 6363.28 118.69 o -9 3 1 6976.08 6825.74 126.26 o -8 3 1 18623.91 20225.38 365.64 o -7 3 1 6960.20 7053.66 130.13 o -6 3 1 1026.51 921.96 21.42 o -5 3 1 178.70 187.69 12.58 o -4 3 1 1019.85 935.91 21.38 o -3 3 1 1288.06 1472.48 30.17 o -2 3 1 6930.98 7428.46 136.35 o -1 3 1 6892.34 6765.61 124.54 o 0 3 1 7582.01 7540.85 138.28 o 1 3 1 5063.41 4732.82 78.86 o 2 3 1 11019.35 11040.49 179.87 o 3 3 1 7613.90 8326.24 136.36 o 4 3 1 5769.55 6282.68 116.20 o 5 3 1 3759.33 4025.12 75.91 o 6 3 1 49.71 72.13 13.68 o 7 3 1 792.00 798.19 40.70 o 8 3 1 2217.61 2441.30 48.59 o 9 3 1 973.80 1038.12 24.74 o 10 3 1 1933.83 2042.35 42.34 o 11 3 1 1076.95 1064.41 25.45 o 12 3 1 605.69 581.49 18.68 o 13 3 1 131.18 188.41 12.05 o 14 3 1 18.27 37.84 10.97 o 15 3 1 352.99 359.48 37.19 o 16 3 1 639.98 596.56 46.48 o 17 3 1 2.52 -15.49 26.34 o 18 3 1 178.79 182.84 35.64 o 19 3 1 707.14 683.33 52.68 o 20 3 1 456.43 471.05 49.58 o 21 3 1 2.84 15.49 32.54 o 22 3 1 15.67 -34.09 34.09 o 23 3 1 63.25 43.39 38.74 o 24 3 1 8.90 12.40 37.19 o 25 3 1 108.41 165.80 48.03 o 26 3 1 186.34 151.85 48.03 o 27 3 1 1.85 30.99 41.84 o 28 3 1 39.04 80.57 49.58 o 29 3 1 119.72 142.55 49.58 o -28 4 1 14.69 0.00 49.58 o -27 4 1 187.33 266.51 57.33 o -26 4 1 179.78 216.93 51.13 o -25 4 1 43.60 72.83 43.39 o -24 4 1 420.07 345.54 51.13 o -23 4 1 476.72 430.76 52.68 o -22 4 1 255.00 201.43 41.84 o -21 4 1 487.27 371.88 46.48 o -20 4 1 480.57 361.03 48.03 o -19 4 1 26.95 -4.65 29.44 o -18 4 1 228.76 110.01 32.54 o -17 4 1 182.55 189.04 38.74 o -16 4 1 1287.34 1495.09 43.95 o -15 4 1 1208.54 1191.57 36.59 o -14 4 1 228.81 241.45 17.23 o -13 4 1 979.23 892.57 43.11 o -12 4 1 83.34 58.11 22.09 o -11 4 1 386.35 335.27 18.09 o -10 4 1 1166.03 1154.48 33.69 o -9 4 1 150.88 155.36 13.42 o -8 4 1 2046.72 2042.50 42.30 o -7 4 1 5984.60 6521.27 121.80 o -6 4 1 1542.14 1492.92 32.37 o -5 4 1 4107.16 4106.18 78.42 o -4 4 1 74.75 130.55 15.32 o -3 4 1 231.97 217.77 10.51 o -2 4 1 2109.69 2500.64 50.14 o -1 4 1 67.56 56.36 8.28 o 0 4 1 555.19 592.43 17.89 o 1 4 1 7448.22 7984.98 131.94 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