#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/28/2202891.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_2202891_Fobs loop_ _publ_author_name 'Li, Xiao-Fang' 'Feng, Ya-Qing' 'Hu, Xiao-Fen' 'Xu, Mian' _publ_section_title ; 1'-Benzyl-3-(2,6-dichlorophenyl)-1''-methyl-4,4''-diphenyloxazole-5(4H)-spiro-3'-piperidine-5'-spiro-3''-pyrrolidine-2''-spiro-3'''-1H-indole-2'''(3'''H),4'-dione benzene hemisolvate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1280 _journal_page_last o1282 _journal_volume 59 _journal_year 2003 _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 115.937 _cell_angle_gamma 90.000 _cell_length_a 19.0050 _cell_length_b 12.6106 _cell_length_c 17.9865 _exptl_crystal_F_000 1604.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file su6032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030414I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.06 _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 1 0 0 2144.25 0.78 3.92 o 2 0 0 84136.34 78432.34 1509.82 o 3 0 0 14642.79 14634.69 294.91 o 4 0 0 15492.37 15154.70 309.81 o 5 0 0 10539.66 10584.44 228.24 o 6 0 0 8079.58 7579.70 176.47 o 7 0 0 63.43 106.67 29.02 o 8 0 0 5315.08 5726.34 151.37 o 9 0 0 147.33 199.22 36.08 o 10 0 0 3053.06 3116.90 109.02 o 11 0 0 4046.65 4215.74 135.69 o 12 0 0 0.80 -1.57 40.78 o 13 0 0 5.81 28.24 48.63 o 14 0 0 662.83 629.03 62.75 o 15 0 0 745.80 600.79 66.67 o 16 0 0 224.88 217.26 65.88 o 17 0 0 168.52 160.00 69.02 o 18 0 0 844.20 986.68 98.04 o 19 0 0 182.44 255.69 81.57 o 20 0 0 186.19 214.90 87.84 o 2 1 0 2180.77 2280.28 71.37 o 3 1 0 3541.80 3584.22 49.96 o 4 1 0 4508.70 4296.50 60.98 o 5 1 0 4277.81 4157.84 75.95 o 6 1 0 2.68 -0.30 14.64 o 7 1 0 246.50 192.39 21.86 o 8 1 0 3546.27 3479.85 76.26 o 9 1 0 314.37 279.12 29.39 o 10 1 0 1366.28 1458.72 60.39 o 11 1 0 49.75 108.99 41.96 o 12 1 0 106.25 121.81 30.44 o 13 1 0 245.41 234.93 36.88 o 14 1 0 220.02 230.10 39.63 o 15 1 0 283.43 252.96 43.22 o 16 1 0 62.90 9.23 42.14 o 17 1 0 113.09 97.35 47.40 o 18 1 0 331.21 366.04 56.83 o 19 1 0 22.76 46.63 52.14 o 20 1 0 546.12 516.95 74.90 o 0 2 0 4437.87 4068.29 91.77 o 1 2 0 3014.76 3088.36 52.69 o 2 2 0 12440.25 12471.39 147.47 o 3 2 0 80.73 80.06 12.27 o 4 2 0 20863.52 20655.04 241.80 o 5 2 0 351.68 380.66 26.50 o 6 2 0 3096.15 3039.78 53.27 o 7 2 0 1848.12 2058.49 43.91 o 8 2 0 521.72 527.71 27.95 o 9 2 0 209.33 215.31 52.94 o 10 2 0 508.08 544.71 36.25 o 11 2 0 4.24 43.69 41.57 o 12 2 0 9.11 -0.90 31.33 o 13 2 0 0.03 -1.01 36.08 o 14 2 0 520.27 553.00 77.26 o 15 2 0 1163.66 1082.66 61.00 o 16 2 0 442.79 481.42 52.13 o 17 2 0 126.92 153.64 107.84 o 18 2 0 27.93 68.04 52.39 o 19 2 0 9.53 97.84 101.96 o 20 2 0 137.49 28.88 117.26 o 1 3 0 27890.89 27397.40 271.08 o 2 3 0 4215.38 4178.62 50.94 o 3 3 0 10048.52 10090.92 126.33 o 4 3 0 14594.87 14334.36 204.29 o 5 3 0 12829.46 12359.53 155.77 o 6 3 0 12764.86 13261.78 187.72 o 7 3 0 198.54 199.12 24.19 o 8 3 0 1337.35 1501.41 40.43 o 9 3 0 4751.71 4630.21 80.57 o 10 3 0 44.68 36.79 27.38 o 11 3 0 1941.44 1869.27 63.78 o 12 3 0 1207.35 1249.41 56.01 o 13 3 0 478.61 508.68 45.75 o 14 3 0 388.69 354.51 44.92 o 15 3 0 423.04 456.58 50.20 o 16 3 0 46.83 77.28 94.12 o 17 3 0 2.48 1.31 47.10 o 18 3 0 12.98 -76.52 51.01 o 19 3 0 3.25 99.84 57.40 o 0 4 0 85.58 57.46 15.18 o 1 4 0 12375.28 12260.25 129.99 o 2 4 0 327.11 345.23 14.61 o 3 4 0 4661.22 4721.45 67.13 o 4 4 0 1310.38 1404.51 28.31 o 5 4 0 118.79 107.39 16.29 o 6 4 0 4630.82 4748.12 76.22 o 7 4 0 3317.31 3265.47 61.41 o 8 4 0 2001.01 2051.09 48.59 o 9 4 0 333.81 313.56 26.26 o 10 4 0 53.24 55.71 22.66 o 11 4 0 899.29 884.17 39.22 o 12 4 0 29.49 90.71 32.36 o 13 4 0 663.42 747.87 62.75 o 14 4 0 72.86 101.73 38.44 o 15 4 0 0.36 7.80 41.97 o 16 4 0 71.49 163.40 48.34 o 17 4 0 68.50 97.26 49.36 o 18 4 0 2.54 -44.92 51.54 o 19 4 0 1355.62 1443.11 82.91 o 1 5 0 227.24 215.65 14.06 o 2 5 0 1.59 -11.92 12.23 o 3 5 0 1717.26 1732.05 52.68 o 4 5 0 1562.10 1665.63 32.50 o 5 5 0 1252.35 1270.19 29.72 o 6 5 0 6393.49 6377.83 101.79 o 7 5 0 2718.95 2844.08 58.66 o 8 5 0 337.48 364.80 26.15 o 9 5 0 1238.10 1198.55 47.86 o 10 5 0 1442.84 1408.22 46.64 o 11 5 0 1509.33 1587.03 50.82 o 12 5 0 20.17 -11.05 32.00 o 13 5 0 151.80 195.33 40.47 o 14 5 0 72.70 192.84 45.69 o 15 5 0 49.47 82.00 43.53 o 16 5 0 349.11 398.67 58.82 o 17 5 0 290.05 234.83 54.87 o 18 5 0 10.00 96.46 55.57 o 19 5 0 2.96 -4.18 58.49 o 0 6 0 728.08 622.91 29.14 o 1 6 0 0.13 -11.94 15.40 o 2 6 0 60.39 38.86 15.61 o 3 6 0 115.96 145.52 16.45 o 4 6 0 257.48 247.64 19.29 o 5 6 0 0.95 41.81 16.91 o 6 6 0 1391.50 1403.98 36.24 o 7 6 0 471.87 473.77 25.58 o 8 6 0 573.42 638.56 33.04 o 9 6 0 413.52 440.41 31.79 o 10 6 0 405.38 376.18 31.84 o 11 6 0 68.79 86.16 29.93 o 12 6 0 31.90 94.39 30.53 o 13 6 0 134.51 124.71 32.49 o 14 6 0 79.37 84.01 63.53 o 15 6 0 53.34 27.58 48.65 o 16 6 0 2.40 -59.14 53.38 o 17 6 0 589.21 643.03 65.68 o 18 6 0 8.29 -42.07 70.20 o 1 7 0 6.85 -17.01 14.92 o 2 7 0 1752.59 1860.43 43.14 o 3 7 0 634.83 607.74 23.94 o 4 7 0 2508.96 2535.12 51.00 o 5 7 0 521.38 538.40 31.58 o 6 7 0 652.67 663.37 27.52 o 7 7 0 2406.75 2546.80 67.58 o 8 7 0 12.62 -16.51 22.09 o 9 7 0 22.36 21.58 21.58 o 10 7 0 2905.16 2837.02 58.54 o 11 7 0 196.43 206.28 33.76 o 12 7 0 80.72 81.62 31.84 o 13 7 0 213.16 240.84 36.04 o 14 7 0 9.21 15.10 35.28 o 15 7 0 53.23 28.44 46.74 o 16 7 0 3.26 46.03 86.67 o 17 7 0 31.96 -7.20 56.92 o 0 8 0 761.54 718.81 81.18 o 1 8 0 921.87 959.23 29.29 o 2 8 0 137.12 154.75 23.50 o 3 8 0 26.22 6.70 18.15 o 4 8 0 47.57 44.35 19.05 o 5 8 0 9.07 -21.44 22.08 o 6 8 0 186.86 196.39 24.66 o 7 8 0 282.88 299.03 25.80 o 8 8 0 218.48 181.58 30.79 o 9 8 0 1553.55 1539.91 44.41 o 10 8 0 28.57 16.68 27.34 o 11 8 0 230.54 216.66 30.49 o 12 8 0 414.73 422.65 40.24 o 13 8 0 282.73 296.84 33.18 o 14 8 0 19.23 23.28 34.66 o 15 8 0 176.93 103.14 54.12 o 16 8 0 599.82 651.90 65.41 o 17 8 0 6.92 20.95 139.22 o 1 9 0 3308.10 3461.64 58.65 o 2 9 0 43.35 20.46 20.06 o 3 9 0 737.79 795.26 30.37 o 4 9 0 0.92 -8.13 22.00 o 5 9 0 125.62 128.49 31.13 o 6 9 0 22.29 -10.00 22.98 o 7 9 0 161.70 131.89 25.92 o 8 9 0 104.65 114.93 27.27 o 9 9 0 341.26 315.93 30.90 o 10 9 0 158.82 193.79 28.92 o 11 9 0 40.32 -23.51 28.54 o 12 9 0 2.02 11.19 30.04 o 13 9 0 228.78 171.30 39.50 o 14 9 0 31.65 27.43 38.87 o 15 9 0 0.96 46.28 53.50 o 16 9 0 195.45 234.62 61.27 o 0 10 0 2524.16 2524.02 73.36 o 1 10 0 467.36 462.01 28.55 o 2 10 0 4016.17 3938.10 112.55 o 3 10 0 40.61 56.20 36.11 o 4 10 0 234.18 229.46 31.68 o 5 10 0 269.68 284.79 34.77 o 6 10 0 79.17 86.83 34.70 o 7 10 0 226.96 267.56 33.17 o 8 10 0 143.60 106.69 33.29 o 9 10 0 319.58 219.00 51.35 o 10 10 0 495.38 506.76 42.32 o 11 10 0 657.23 611.90 44.97 o 12 10 0 1.40 21.35 38.59 o 13 10 0 3.27 14.71 53.66 o 14 10 0 72.78 146.43 43.05 o 15 10 0 28.11 45.58 46.68 o 1 11 0 3.61 0.59 34.93 o 2 11 0 0.70 4.71 34.94 o 3 11 0 129.03 63.87 76.08 o 4 11 0 130.26 136.89 51.37 o 5 11 0 68.42 67.75 40.14 o 6 11 0 2.38 -19.12 68.24 o 7 11 0 92.29 90.58 35.40 o 8 11 0 0.07 7.44 32.20 o 9 11 0 0.96 -58.66 81.30 o 10 11 0 23.21 9.00 36.56 o 11 11 0 3.30 16.08 40.01 o 12 11 0 0.10 -4.36 40.60 o 13 11 0 4.07 51.12 85.19 o 0 12 0 587.04 458.83 69.02 o 1 12 0 1.37 -0.14 39.10 o 2 12 0 45.25 66.54 40.21 o 3 12 0 357.63 350.95 45.99 o 4 12 0 755.42 791.85 55.69 o 5 12 0 235.21 357.51 107.45 o 6 12 0 6.20 39.13 54.51 o 7 12 0 0.49 -5.53 70.20 o 8 12 0 13.66 37.10 45.69 o 9 12 0 209.59 188.43 51.28 o 10 12 0 28.10 -16.78 50.08 o 11 12 0 20.36 79.23 70.20 o 12 12 0 2.22 -24.73 58.49 o 1 13 0 26.68 78.18 58.04 o 2 13 0 305.06 329.76 52.55 o 3 13 0 359.07 400.89 50.47 o 4 13 0 660.76 570.31 76.08 o 5 13 0 0.07 -1.01 44.88 o 6 13 0 4.18 -17.63 47.40 o 7 13 0 4.68 37.01 49.35 o 8 13 0 27.10 146.02 94.12 o 9 13 0 31.99 2.69 53.66 o 10 13 0 243.45 385.73 91.77 o 0 14 0 431.18 372.55 76.86 o 1 14 0 189.12 265.54 51.58 o 2 14 0 155.48 162.11 49.32 o 3 14 0 402.41 449.40 56.27 o 4 14 0 163.69 228.37 54.14 o 5 14 0 108.22 221.32 118.43 o 6 14 0 36.22 16.69 69.02 o 7 14 0 137.63 199.70 56.60 o -20 1 1 2.29 -25.29 53.87 o -19 1 1 10.12 -15.91 53.79 o -18 1 1 87.84 78.03 47.97 o -17 1 1 46.52 27.72 44.09 o -16 1 1 277.97 246.67 43.09 o -15 1 1 72.71 49.10 37.96 o -14 1 1 483.78 468.87 44.91 o -13 1 1 1049.07 952.50 50.19 o -12 1 1 46.02 22.98 29.67 o -11 1 1 1506.82 1407.49 53.52 o -10 1 1 184.50 162.11 26.13 o -9 1 1 477.18 470.72 31.60 o -8 1 1 1342.83 1355.26 50.98 o -7 1 1 8773.10 8789.38 173.73 o -6 1 1 434.39 449.55 23.21 o -5 1 1 8082.02 7534.84 271.77 o -4 1 1 6989.25 6673.21 170.20 o -3 1 1 43.92 44.43 10.25 o -2 1 1 950.10 829.12 20.39 o 1 1 1 954.89 974.54 20.19 o 2 1 1 11706.44 10961.80 139.04 o 3 1 1 367.81 385.11 18.12 o 4 1 1 16385.11 15785.71 188.20 o 5 1 1 3190.39 3215.87 52.66 o 6 1 1 4757.47 4668.80 72.22 o 7 1 1 1312.93 1307.89 34.56 o 8 1 1 155.89 173.09 30.59 o 9 1 1 225.20 261.96 29.08 o 10 1 1 3436.74 3358.27 153.73 o 11 1 1 420.20 406.66 38.43 o 12 1 1 5.43 -10.54 29.89 o 13 1 1 795.36 738.44 48.51 o 14 1 1 242.46 143.95 40.21 o 15 1 1 60.80 99.39 43.22 o 16 1 1 57.47 76.90 44.64 o 17 1 1 368.56 295.45 53.79 o 18 1 1 97.34 151.77 50.58 o 19 1 1 117.81 67.98 58.49 o -20 2 1 39.57 226.28 61.27 o -19 2 1 797.30 812.75 100.00 o -18 2 1 260.95 225.23 53.76 o -17 2 1 0.17 75.91 45.73 o -16 2 1 491.72 443.61 47.22 o -15 2 1 12.49 51.77 38.82 o -14 2 1 136.83 166.00 55.69 o -13 2 1 1098.15 900.77 54.90 o -12 2 1 384.58 347.84 37.15 o -11 2 1 848.06 720.04 39.65 o -10 2 1 8306.69 8029.59 156.08 o -9 2 1 2974.47 3225.82 75.97 o -8 2 1 1986.73 1949.55 54.07 o -7 2 1 234.90 311.56 24.33 o -6 2 1 36.07 18.38 13.75 o -5 2 1 30124.60 30736.60 353.65 o -4 2 1 3810.31 3692.19 54.64 o -3 2 1 11530.93 11096.97 155.00 o -2 2 1 12698.92 12654.66 149.28 o -1 2 1 1774.00 1767.24 34.08 o 0 2 1 33.62 9.80 7.76 o 1 2 1 7451.51 6984.03 86.78 o 2 2 1 9036.77 8633.04 106.85 o 3 2 1 9.87 13.40 19.43 o 4 2 1 247.74 351.87 17.22 o 5 2 1 11.62 -1.17 14.45 o 6 2 1 0.48 -5.60 21.79 o 7 2 1 3196.85 3301.60 74.04 o 8 2 1 2326.69 2254.48 49.50 o 9 2 1 3136.95 3278.11 66.47 o 10 2 1 408.25 333.50 34.37 o 11 2 1 16.68 65.58 44.71 o 12 2 1 753.49 757.93 56.08 o 13 2 1 37.84 43.76 35.74 o 14 2 1 42.97 85.39 45.88 o 15 2 1 681.87 765.82 87.45 o 16 2 1 100.24 139.28 47.66 o 17 2 1 0.39 -32.00 48.41 o 18 2 1 152.55 266.44 55.43 o 19 2 1 6.10 -83.45 55.64 o -20 3 1 16.99 -26.99 59.06 o -19 3 1 15.55 60.28 49.89 o -18 3 1 16.20 -28.55 48.41 o -17 3 1 89.00 49.29 46.31 o -16 3 1 514.03 444.45 51.57 o -15 3 1 258.87 176.53 44.37 o -14 3 1 8.24 0.77 34.26 o -13 3 1 57.74 91.13 40.39 o -12 3 1 604.68 631.58 42.91 o -11 3 1 1537.98 1698.42 60.16 o -10 3 1 0.95 20.37 26.34 o -9 3 1 81.76 100.37 25.88 o -8 3 1 1217.29 1269.20 36.53 o -7 3 1 171.83 157.68 17.90 o -6 3 1 759.88 764.80 25.50 o -5 3 1 4092.80 4124.56 63.24 o -4 3 1 11073.85 11304.27 140.67 o -3 3 1 14261.03 14331.84 174.00 o -2 3 1 5517.52 5195.23 60.26 o -1 3 1 52.03 31.78 10.98 o 0 3 1 439.15 430.97 23.21 o 1 3 1 9555.28 9548.13 118.48 o 2 3 1 8897.10 8382.22 107.00 o 3 3 1 10.76 26.26 13.61 o 4 3 1 1281.18 1329.55 31.37 o 5 3 1 2044.69 2019.21 41.48 o 6 3 1 8811.45 8833.92 120.89 o 7 3 1 833.61 824.69 30.02 o 8 3 1 460.26 406.39 25.37 o 9 3 1 577.78 487.90 28.96 o 10 3 1 60.05 70.93 24.87 o 11 3 1 9.12 -26.49 25.04 o 12 3 1 1304.07 1229.26 115.69 o 13 3 1 3.92 -0.73 36.32 o 14 3 1 811.87 718.34 50.88 o 15 3 1 295.10 230.91 89.81 o 16 3 1 63.54 42.39 46.25 o 17 3 1 37.53 46.27 93.33 o 18 3 1 50.85 9.42 56.08 o 19 3 1 2.13 0.04 57.65 o -20 4 1 0.13 65.34 60.64 o -19 4 1 390.47 478.91 62.73 o -18 4 1 1008.48 938.86 67.30 o -17 4 1 73.04 43.05 47.66 o -16 4 1 824.20 699.88 88.24 o -15 4 1 4.52 -26.78 34.95 o -14 4 1 1586.60 1651.76 135.30 o -13 4 1 74.36 120.00 53.33 o -12 4 1 247.03 249.20 37.16 o -11 4 1 78.69 24.77 27.68 o -10 4 1 19.34 0.87 21.88 o -9 4 1 532.83 551.30 28.68 o -8 4 1 129.48 143.82 21.41 o -7 4 1 719.49 740.56 28.84 o -6 4 1 39.16 33.34 17.20 o -5 4 1 437.86 434.88 23.09 o -4 4 1 34.16 25.86 15.62 o -3 4 1 2447.34 2489.99 37.47 o -2 4 1 9323.19 9257.73 101.72 o -1 4 1 3691.33 3447.30 50.72 o 0 4 1 7204.96 6864.64 77.95 o 1 4 1 892.88 949.15 20.56 o 2 4 1 1411.02 1484.73 27.24 o 3 4 1 5561.35 5754.89 70.36 o 4 4 1 9954.11 10030.62 131.75 o 5 4 1 6220.96 6273.70 92.21 o 6 4 1 137.83 144.98 20.10 o 7 4 1 417.73 479.05 27.60 o 8 4 1 870.83 794.06 42.63 o 9 4 1 322.62 354.25 37.84 o 10 4 1 116.55 123.61 25.80 o 11 4 1 138.15 113.30 27.91 o 12 4 1 1324.99 1392.36 81.67 o 13 4 1 691.15 643.63 50.74 o 14 4 1 816.91 723.53 52.30 o 15 4 1 614.67 565.18 91.37 o 16 4 1 814.70 843.24 62.11 o 17 4 1 313.58 326.19 70.59 o 18 4 1 0.26 58.04 56.47 o 19 4 1 118.19 224.49 63.75 o -19 5 1 70.30 76.20 58.66 o -18 5 1 2.26 25.25 54.52 o -17 5 1 631.30 534.56 84.71 o -16 5 1 20.61 76.67 48.57 o -15 5 1 4507.02 4541.23 171.77 o -14 5 1 306.77 323.80 96.86 o -13 5 1 568.72 512.37 47.42 o -12 5 1 1606.53 1657.01 64.61 o -11 5 1 63.86 44.03 30.71 o -10 5 1 1118.91 989.83 39.41 o -9 5 1 805.54 791.64 59.77 o -8 5 1 163.71 130.24 22.43 o -7 5 1 515.24 661.59 29.63 o -6 5 1 431.76 409.83 21.21 o -5 5 1 2182.34 2545.01 43.04 o -4 5 1 3968.29 4050.23 56.58 o -3 5 1 1.99 1.74 17.21 o -2 5 1 197.45 205.02 20.49 o -1 5 1 4542.16 4517.49 58.27 o 0 5 1 7.15 -16.52 11.01 o 1 5 1 4117.09 4376.58 57.28 o 2 5 1 573.21 637.90 30.00 o 3 5 1 7548.16 7953.32 93.73 o 4 5 1 1406.38 1639.61 38.94 o 5 5 1 2180.90 2488.97 51.71 o 6 5 1 890.83 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