#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217755.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_2217755_Fobs loop_ _publ_author_name 'De, Amitabha' _publ_section_title ; 5'-Chlorospiro[1,3-dioxolane-2,3'-indolin]-2'-one: a potential anticonvulsant ; _journal_coeditor_code ER2049 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o562 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2yc' _symmetry_space_group_name_H-M 'I 1 2/c 1' _exptl_crystal_F_000 928.00 _[local]_cod_data_source_file er2049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5'-CHLORO SPIRO(1,3-DIOXOLANE-2,3'-INDOLIN)-2'-ONE' _shelx_refln_list_code 4 _shelx_F_calc_maximum 294.80 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 708.43 712.34 15.22 o 4 0 0 29448.04 22767.56 462.84 o 6 0 0 2007.75 1676.72 35.98 o 8 0 0 768.91 747.73 17.70 o 10 0 0 6006.09 5942.29 123.57 o 12 0 0 2152.16 2383.07 51.92 o 14 0 0 566.18 708.23 18.87 o 16 0 0 104.33 121.30 7.30 o 18 0 0 0.14 1.18 25.25 o 20 0 0 111.41 121.30 9.00 o 22 0 0 102.88 115.76 9.12 o 1 1 0 1032.91 1204.97 25.68 o 3 1 0 2399.94 2430.71 50.16 o 5 1 0 4200.32 4079.20 84.67 o 7 1 0 7991.35 7895.20 161.62 o 9 1 0 2558.18 2616.52 55.98 o 11 1 0 1365.12 1504.64 33.48 o 13 1 0 1180.88 1079.98 26.34 o 15 1 0 32.14 27.06 5.53 o 17 1 0 433.40 444.32 14.62 o 19 1 0 2.74 0.00 0.00 o 21 1 0 43.14 81.73 8.36 o 23 1 0 3.21 6.47 10.27 o 0 2 0 24470.75 22286.36 642.01 o 2 2 0 13.78 12.35 2.93 o 4 2 0 1788.77 1642.18 34.98 o 6 2 0 63.91 62.53 3.66 o 8 2 0 276.88 351.32 9.82 o 10 2 0 121.60 117.09 5.67 o 12 2 0 23.40 23.50 5.08 o 14 2 0 635.91 717.69 19.41 o 16 2 0 0.03 0.00 0.00 o 18 2 0 56.67 70.83 7.52 o 20 2 0 24.01 11.92 7.08 o 22 2 0 0.76 12.62 9.47 o 1 3 0 5660.53 6146.00 124.47 o 3 3 0 27.62 63.02 3.92 o 5 3 0 3472.07 3237.77 67.54 o 7 3 0 613.75 547.14 13.70 o 9 3 0 936.37 889.61 21.61 o 11 3 0 9.93 15.75 4.89 o 13 3 0 396.28 341.57 11.40 o 15 3 0 13.94 22.39 5.76 o 17 3 0 43.77 51.71 6.98 o 19 3 0 6.89 13.91 6.32 o 21 3 0 51.66 45.17 8.29 o 0 4 0 8780.51 8272.13 239.73 o 2 4 0 892.85 1104.43 25.10 o 4 4 0 964.61 994.61 22.85 o 6 4 0 3315.01 3356.36 71.44 o 8 4 0 512.72 577.84 15.56 o 10 4 0 1272.75 1267.84 30.74 o 12 4 0 133.64 139.78 8.02 o 14 4 0 283.04 251.09 11.24 o 16 4 0 233.66 232.16 11.04 o 18 4 0 14.28 18.76 7.34 o 20 4 0 1.55 11.97 9.44 o 1 5 0 6075.02 6382.67 133.00 o 3 5 0 214.70 247.20 8.72 o 5 5 0 590.29 493.71 13.70 o 7 5 0 290.69 299.91 10.68 o 9 5 0 438.88 394.47 13.16 o 11 5 0 137.48 136.87 8.84 o 13 5 0 239.35 230.05 10.99 o 15 5 0 173.71 151.11 9.47 o 17 5 0 6.19 5.38 9.80 o 19 5 0 17.41 17.64 7.64 o 0 6 0 415.89 405.25 18.00 o 2 6 0 214.87 181.08 8.30 o 4 6 0 188.77 208.16 9.34 o 6 6 0 121.54 126.62 7.63 o 8 6 0 990.79 1049.30 26.96 o 10 6 0 492.15 462.04 15.90 o 12 6 0 662.01 646.46 19.99 o 14 6 0 2.89 10.98 9.19 o 16 6 0 35.82 40.82 7.39 o 18 6 0 54.14 52.04 8.90 o 1 7 0 1099.20 1089.11 27.47 o 3 7 0 23.08 24.41 5.86 o 5 7 0 174.00 192.67 9.41 o 7 7 0 202.66 217.15 10.22 o 9 7 0 3.56 8.40 6.57 o 11 7 0 11.97 13.40 8.92 o 13 7 0 12.77 5.75 7.57 o 15 7 0 11.74 14.79 10.08 o 0 8 0 49.26 45.69 10.73 o 2 8 0 0.11 19.98 8.20 o 4 8 0 4.33 17.07 6.30 o 6 8 0 56.51 57.51 7.83 o 8 8 0 13.84 7.49 6.87 o 10 8 0 61.15 50.82 8.35 o 12 8 0 29.79 25.72 8.21 o 1 9 0 4.41 1.84 19.49 o 3 9 0 65.48 63.14 8.33 o 5 9 0 74.26 82.29 8.81 o 7 9 0 84.90 112.14 9.96 o -22 1 1 18.43 18.56 10.16 o -20 1 1 24.32 16.06 9.45 o -18 1 1 10.84 19.84 8.45 o -16 1 1 18.79 1.58 19.01 o -14 1 1 409.96 381.71 16.86 o -12 1 1 551.54 622.01 23.07 o -10 1 1 328.02 375.41 14.63 o -8 1 1 44.97 21.46 4.86 o -6 1 1 2861.07 3121.30 91.28 o -4 1 1 14811.60 13915.64 400.03 o -2 1 1 1036.72 959.91 29.61 o 0 1 1 9516.71 9114.06 260.46 o 2 1 1 6923.74 6910.36 198.61 o 4 1 1 2622.39 2195.77 64.28 o 6 1 1 1824.31 2090.17 62.01 o 8 1 1 167.14 180.25 8.90 o 10 1 1 13.13 22.17 5.44 o 12 1 1 532.15 625.47 23.52 o 14 1 1 28.37 37.64 7.85 o 16 1 1 36.66 43.73 8.87 o 18 1 1 21.27 29.36 9.35 o 20 1 1 10.12 0.29 149.02 o 22 1 1 78.74 99.15 12.59 o -23 2 1 0.43 4.05 12.16 o -21 2 1 2.29 0.00 0.00 o -19 2 1 78.60 77.33 11.25 o -17 2 1 78.73 76.52 9.84 o -15 2 1 494.64 507.85 22.23 o -13 2 1 51.32 56.70 7.89 o -11 2 1 95.79 81.87 7.39 o -9 2 1 939.30 813.61 27.70 o -7 2 1 92.72 94.30 6.74 o -5 2 1 31.49 48.43 4.93 o -3 2 1 1736.38 1866.75 55.94 o -1 2 1 465.44 568.62 18.75 o 1 2 1 1486.89 1830.96 54.08 o 3 2 1 83.65 53.04 4.83 o 5 2 1 343.80 266.96 10.33 o 7 2 1 886.52 881.82 28.38 o 9 2 1 1625.29 1798.13 55.56 o 11 2 1 37.12 40.14 6.45 o 13 2 1 16.24 33.23 7.73 o 15 2 1 9.48 0.00 0.00 o 17 2 1 171.29 153.78 13.38 o 19 2 1 35.99 33.32 9.61 o 21 2 1 0.40 0.00 0.00 o 23 2 1 11.57 0.00 0.00 o -22 3 1 0.23 0.00 0.00 o -20 3 1 3.14 2.21 18.82 o -18 3 1 12.83 20.26 8.60 o -16 3 1 503.20 427.58 20.40 o -14 3 1 1.97 7.83 7.46 o -12 3 1 165.05 144.74 10.57 o -10 3 1 2906.14 2850.99 88.06 o -8 3 1 530.87 579.33 20.78 o -6 3 1 7.39 10.03 4.49 o -4 3 1 3441.87 3593.48 105.34 o -2 3 1 2401.41 2475.75 72.86 o 0 3 1 1114.02 1377.12 42.33 o 2 3 1 0.69 2.72 3.71 o 4 3 1 220.65 266.46 11.07 o 6 3 1 505.60 552.56 19.20 o 8 3 1 1025.38 1037.35 34.26 o 10 3 1 25.40 34.76 7.82 o 12 3 1 5.72 6.99 7.21 o 14 3 1 36.58 36.51 8.57 o 16 3 1 277.35 279.70 16.24 o 18 3 1 110.41 122.83 12.64 o 20 3 1 3.35 3.42 15.14 o 22 3 1 10.92 11.24 10.85 o -21 4 1 33.86 49.08 10.80 o -19 4 1 23.54 28.77 10.34 o -17 4 1 1.76 0.00 0.00 o -15 4 1 640.73 679.00 28.12 o -13 4 1 322.96 354.80 17.71 o -11 4 1 734.13 786.15 29.82 o -9 4 1 296.74 256.49 13.33 o -7 4 1 184.52 190.96 10.86 o -5 4 1 348.84 338.16 13.61 o -3 4 1 203.28 205.50 9.94 o -1 4 1 1290.94 1505.24 46.65 o 1 4 1 76.20 37.92 5.60 o 3 4 1 52.91 77.20 6.50 o 5 4 1 5.43 10.88 4.98 o 7 4 1 2641.56 2726.46 83.71 o 9 4 1 520.80 557.28 22.20 o 11 4 1 1258.48 1259.62 43.77 o 13 4 1 98.82 83.55 10.14 o 15 4 1 4.04 7.40 8.22 o 17 4 1 1.52 0.84 47.75 o 19 4 1 34.84 25.33 11.02 o 21 4 1 67.43 73.32 12.01 o -20 5 1 0.33 0.00 0.00 o -18 5 1 0.48 11.60 9.24 o -16 5 1 108.06 92.66 12.46 o -14 5 1 34.94 50.28 10.16 o -12 5 1 415.16 414.93 21.35 o -10 5 1 7.30 0.00 0.00 o -8 5 1 558.96 482.47 20.65 o -6 5 1 13.71 20.05 6.35 o -4 5 1 6.42 6.67 6.53 o -2 5 1 497.55 512.37 19.54 o 0 5 1 547.69 663.03 24.21 o 2 5 1 24.63 11.60 6.83 o 4 5 1 131.99 151.87 9.50 o 6 5 1 384.13 398.76 17.54 o 8 5 1 1092.85 1183.66 40.83 o 10 5 1 626.73 599.16 25.28 o 12 5 1 427.18 450.19 20.93 o 14 5 1 29.74 14.61 8.78 o 16 5 1 1.16 0.00 0.00 o 18 5 1 153.87 208.82 16.48 o 20 5 1 36.42 44.34 12.83 o -17 6 1 5.04 0.00 0.00 o -15 6 1 16.56 0.00 0.00 o -13 6 1 229.20 245.74 16.43 o -11 6 1 43.35 53.04 9.65 o -9 6 1 116.84 141.60 12.29 o -7 6 1 163.82 165.26 11.49 o -5 6 1 55.21 47.90 8.11 o -3 6 1 9.20 18.63 7.18 o -1 6 1 0.10 8.71 7.28 o 1 6 1 104.08 101.31 9.62 o 3 6 1 13.42 0.50 66.82 o 5 6 1 38.88 35.04 9.03 o 7 6 1 119.74 136.69 11.89 o 9 6 1 331.81 391.71 20.13 o 11 6 1 87.92 74.38 11.03 o 13 6 1 25.86 37.92 9.59 o 15 6 1 20.50 26.19 10.25 o 17 6 1 2.85 5.56 10.29 o -16 7 1 0.03 0.00 0.00 o -14 7 1 12.58 31.31 9.92 o -12 7 1 24.08 11.09 9.96 o -10 7 1 8.40 4.82 7.96 o -8 7 1 9.78 18.69 7.73 o -6 7 1 7.77 4.86 8.29 o -4 7 1 91.57 102.40 10.92 o -2 7 1 63.89 55.43 8.95 o 0 7 1 6.82 4.93 7.77 o 2 7 1 6.42 0.00 0.00 o 4 7 1 8.49 10.48 8.33 o 6 7 1 0.03 0.00 0.00 o 8 7 1 100.02 110.67 12.00 o 10 7 1 2.00 0.00 0.00 o 12 7 1 85.94 91.48 12.38 o 14 7 1 0.18 0.00 0.00 o 16 7 1 5.16 0.00 0.00 o -11 8 1 60.50 81.17 12.36 o -9 8 1 62.18 76.92 11.09 o -7 8 1 4.47 11.24 9.04 o -5 8 1 51.90 49.84 10.23 o -3 8 1 7.23 9.22 8.99 o -1 8 1 0.81 0.00 0.00 o 1 8 1 329.57 308.24 18.13 o 3 8 1 0.17 0.00 0.00 o 5 8 1 172.73 184.62 14.45 o 7 8 1 0.84 0.00 0.00 o 9 8 1 0.00 13.01 9.51 o 11 8 1 139.63 121.30 15.62 o -6 9 1 11.95 0.00 0.00 o -4 9 1 0.07 4.43 10.98 o -2 9 1 0.08 0.00 0.00 o 0 9 1 30.19 11.82 10.12 o 2 9 1 28.76 42.71 10.78 o 4 9 1 13.99 11.76 10.36 o 6 9 1 6.78 2.14 24.38 o -22 0 2 21.80 24.56 10.31 o -20 0 2 0.01 0.00 0.00 o -18 0 2 16.92 11.09 7.95 o -16 0 2 130.68 182.74 12.09 o -14 0 2 476.10 518.67 20.71 o -12 0 2 2704.85 2908.06 88.94 o -10 0 2 3283.02 3118.72 92.97 o -8 0 2 13762.45 12944.05 371.78 o -6 0 2 6881.33 6374.05 183.36 o -4 0 2 12165.33 12149.92 346.61 o -2 0 2 5094.04 5088.93 146.25 o 0 0 2 1822.55 2138.37 62.01 o 2 0 2 19762.48 15646.49 447.32 o 4 0 2 611.57 503.69 16.95 o 6 0 2 11277.15 10280.82 293.83 o 8 0 2 1092.26 1259.07 38.83 o 10 0 2 2892.18 2856.75 85.68 o 12 0 2 1782.63 1733.36 54.55 o 14 0 2 1713.61 1790.29 58.05 o 16 0 2 562.01 536.73 22.14 o 18 0 2 93.60 158.01 12.79 o 20 0 2 41.66 45.17 10.77 o 22 0 2 146.95 180.46 15.32 o -23 1 2 30.99 27.95 11.90 o -21 1 2 32.48 16.56 9.91 o -19 1 2 7.03 26.27 8.37 o -17 1 2 34.76 46.63 8.53 o -15 1 2 279.02 321.64 16.03 o -13 1 2 473.45 445.29 18.22 o -11 1 2 442.40 397.84 16.29 o -9 1 2 2764.34 2683.96 80.65 o -7 1 2 90.12 53.61 5.42 o -5 1 2 28551.40 27352.61 787.73 o -3 1 2 86908.80 75555.19 2169.31 o -1 1 2 18701.45 17599.20 505.08 o 1 1 2 19112.39 17615.57 503.27 o 3 1 2 15581.39 14195.24 405.87 o 5 1 2 25860.95 23957.25 689.50 o 7 1 2 1176.03 1453.07 44.07 o 9 1 2 787.92 684.64 23.39 o 11 1 2 1065.26 1159.39 37.79 o 13 1 2 4.72 0.00 0.00 o 15 1 2 362.27 364.44 16.77 o 17 1 2 6.59 0.00 0.00 o 19 1 2 0.00 16.94 8.50 o 21 1 2 3.72 0.00 0.00 o 23 1 2 1.63 8.31 9.69 o -22 2 2 11.43 2.85 16.62 o -20 2 2 8.93 0.00 0.00 o -18 2 2 6.04 11.40 8.43 o -16 2 2 496.91 429.82 20.13 o -14 2 2 135.38 132.05 10.63 o -12 2 2 1168.31 1215.70 40.85 o -10 2 2 245.52 247.44 11.88 o -8 2 2 6343.77 6245.49 182.72 o -6 2 2 908.75 884.56 28.42 o -4 2 2 7074.42 7050.73 203.21 o -2 2 2 25486.89 23771.52 682.07 o 0 2 2 6780.81 7120.80 204.21 o 2 2 2 381.31 360.63 12.88 o 4 2 2 6384.55 6260.12 180.50 o 6 2 2 209.89 253.29 11.04 o 8 2 2 1138.13 1197.49 37.87 o 10 2 2 1387.62 1261.26 40.51 o 12 2 2 973.69 856.37 30.67 o 14 2 2 505.46 520.08 21.79 o 16 2 2 465.77 471.03 20.74 o 18 2 2 133.01 97.62 11.88 o 20 2 2 90.44 77.47 11.67 o 22 2 2 46.06 20.89 11.69 o -21 3 2 20.88 25.48 10.27 o -19 3 2 19.57 13.35 8.78 o -17 3 2 4.32 6.67 8.64 o -15 3 2 348.23 388.67 18.84 o -13 3 2 234.73 258.22 13.87 o -11 3 2 572.24 580.81 22.66 o -9 3 2 350.04 352.77 15.34 o -7 3 2 496.32 443.99 16.89 o -5 3 2 4603.35 4639.68 136.49 o -3 3 2 6408.68 6550.00 190.87 o -1 3 2 3747.08 3478.91 101.83 o 1 3 2 42.26 52.26 5.13 o 3 3 2 0.60 13.97 4.55 o 5 3 2 3648.99 3845.39 112.79 o 7 3 2 77.29 80.48 7.05 o 9 3 2 1451.27 1638.44 52.41 o 11 3 2 317.25 339.01 15.33 o 13 3 2 43.09 56.93 8.26 o 15 3 2 2.72 3.39 9.18 o 17 3 2 111.68 76.38 10.91 o 19 3 2 97.54 124.89 13.95 o 21 3 2 21.05 17.71 10.64 o -20 4 2 5.28 1.37 31.51 o -18 4 2 6.50 0.00 0.00 o -16 4 2 67.44 74.51 10.38 o -14 4 2 0.22 0.00 0.00 o -12 4 2 1100.66 1090.13 39.70 o -10 4 2 8.29 1.41 16.97 o -8 4 2 0.21 10.33 5.45 o -6 4 2 838.80 904.39 31.06 o -4 4 2 237.06 275.08 12.27 o -2 4 2 2989.91 2922.21 87.49 o 0 4 2 404.15 308.78 13.00 o 2 4 2 2442.74 2481.12 75.24 o 4 4 2 3005.99 2964.86 88.97 o 6 4 2 2.28 10.23 6.41 o 8 4 2 122.35 125.75 10.37 o 10 4 2 631.50 610.15 23.99 o 12 4 2 336.00 360.63 16.98 o 14 4 2 21.58 19.43 8.83 o 16 4 2 94.14 74.24 11.16 o 18 4 2 19.15 14.91 9.58 o 20 4 2 22.19 10.53 10.70 o -19 5 2 103.77 110.35 13.44 o -17 5 2 1.26 0.00 0.00 o -15 5 2 195.34 168.65 13.41 o -13 5 2 446.84 459.72 21.48 o -11 5 2 187.54 182.74 12.71 o -9 5 2 1914.78 1874.08 62.06 o -7 5 2 788.59 773.67 28.73 o -5 5 2 164.23 133.47 9.26 o -3 5 2 1506.24 1591.36 51.04 o -1 5 2 12.63 21.46 6.64 o 1 5 2 437.45 521.13 20.06 o 3 5 2 80.81 100.08 8.48 o 5 5 2 914.87 978.15 34.23 o 7 5 2 741.69 665.41 25.45 o 9 5 2 371.69 367.39 18.02 o 11 5 2 248.37 231.22 14.77 o 13 5 2 5.02 1.21 29.82 o 15 5 2 307.05 302.05 17.68 o 17 5 2 5.25 2.50 18.35 o 19 5 2 9.22 10.98 10.57 o -18 6 2 14.50 4.14 13.33 o -16 6 2 0.61 1.50 27.71 o -14 6 2 1.32 4.52 8.49 o -12 6 2 3.92 3.77 10.06 o -10 6 2 96.53 61.44 10.27 o -8 6 2 179.01 169.45 12.04 o -6 6 2 390.33 384.43 18.13 o -4 6 2 78.64 79.79 9.64 o -2 6 2 3550.78 3622.18 112.25 o 0 6 2 658.60 600.67 23.80 o 2 6 2 721.69 628.18 25.11 o 4 6 2 4344.68 4232.21 131.36 o 6 6 2 151.53 143.63 11.45 o 8 6 2 592.96 574.14 25.12 o 10 6 2 27.22 15.15 9.72 o 12 6 2 0.32 0.00 0.00 o 14 6 2 2.01 0.00 0.00 o 16 6 2 98.02 116.09 12.95 o 18 6 2 1.87 21.89 10.60 o -15 7 2 0.03 0.00 0.00 o -13 7 2 148.89 132.76 14.03 o -11 7 2 0.19 9.46 8.58 o -9 7 2 127.43 126.62 12.14 o -7 7 2 40.62 44.44 8.84 o -5 7 2 114.12 111.32 10.90 o -3 7 2 29.24 12.14 8.70 o -1 7 2 38.56 40.72 8.85 o 1 7 2 603.62 594.26 25.18 o 3 7 2 314.91 324.13 17.76 o 5 7 2 489.28 543.54 24.80 o 7 7 2 11.30 24.25 9.94 o 9 7 2 147.31 127.66 13.24 o 11 7 2 266.44 270.75 18.01 o 13 7 2 15.08 0.00 0.00 o 15 7 2 280.48 297.51 19.41 o -12 8 2 61.98 64.74 12.40 o -10 8 2 1.25 0.00 0.00 o -8 8 2 30.00 29.19 10.33 o -6 8 2 2.99 0.00 0.00 o -4 8 2 9.94 3.48 12.16 o -2 8 2 85.04 92.51 11.71 o 0 8 2 155.92 147.72 13.30 o 2 8 2 18.53 24.86 8.99 o 4 8 2 282.95 286.45 17.48 o 6 8 2 44.78 55.54 10.11 o 8 8 2 2.22 0.00 0.00 o 10 8 2 127.31 158.98 14.77 o 12 8 2 0.30 15.39 10.52 o -7 9 2 1.72 7.74 10.81 o -5 9 2 11.70 9.79 9.79 o -3 9 2 6.75 0.00 0.00 o -1 9 2 179.38 169.65 15.26 o 1 9 2 0.80 6.16 9.33 o 3 9 2 119.25 135.97 13.66 o 5 9 2 73.36 84.68 13.48 o 7 9 2 17.17 28.61 10.88 o -22 1 3 11.58 13.74 9.94 o -20 1 3 32.52 25.02 9.71 o -18 1 3 42.06 36.98 9.28 o -16 1 3 7.99 0.81 40.66 o -14 1 3 288.40 317.78 15.94 o -12 1 3 453.06 462.04 18.89 o -10 1 3 157.93 206.60 10.86 o -8 1 3 3023.72 3339.42 98.87 o -6 1 3 133.15 140.32 7.49 o -4 1 3 12098.28 12486.94 358.27 o -2 1 3 2891.79 2855.93 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