#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/82/2208299.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_2208299_Fobs loop_ _publ_author_name 'Jiang, Hong' 'Wang, Xiang-Shan' 'Zhang, Mei-Mei' 'Li, Yu-Ling' 'Shi, Da-Qing' _publ_section_title ; 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile ; _journal_coeditor_code CV2008 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1184 _journal_page_last o1186 _journal_volume 62 _journal_year 2006 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.628 _cell_angle_gamma 90.000 _cell_length_a 19.5411 _cell_length_b 9.0199 _cell_length_c 14.8424 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file cv2008Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _w060102a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.34 _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' 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 7 5 -15 91.03 97.77 10.66 o 9 5 -15 363.73 338.67 20.01 o 11 5 -15 239.52 236.43 16.49 o 13 5 -15 107.94 103.36 12.97 o 6 4 -14 418.03 390.64 20.95 o 8 4 -14 20.67 23.92 3.46 o 10 4 -14 31.12 33.56 7.64 o 12 4 -14 193.36 215.83 17.67 o 5 5 -14 101.65 104.70 9.91 o 7 5 -14 15.48 14.59 5.00 o 9 5 -14 3.92 -2.17 4.81 o 11 5 -14 59.42 52.05 9.09 o 13 5 -14 100.21 107.38 16.92 o 15 5 -14 201.02 209.41 16.87 o 6 6 -14 47.35 34.68 7.96 o 8 6 -14 90.43 89.39 12.35 o 10 6 -14 105.01 84.16 11.14 o 12 6 -14 22.36 9.62 3.29 o 14 6 -14 21.29 18.91 4.70 o 16 6 -14 79.26 76.16 12.58 o 7 3 -13 61.85 62.30 7.39 o 9 3 -13 79.23 69.39 8.06 o 17 3 -13 241.03 220.67 15.69 o 19 3 -13 367.20 368.44 17.57 o 2 4 -13 83.59 72.93 7.10 o 4 4 -13 178.25 151.25 7.17 o 6 4 -13 29.90 25.77 3.06 o 8 4 -13 18.50 13.49 7.22 o 10 4 -13 518.55 445.53 28.61 o 12 4 -13 50.62 64.80 9.55 o 14 4 -13 22.55 11.86 4.55 o 18 4 -13 46.98 50.85 8.27 o 3 5 -13 6.86 8.97 2.84 o 5 5 -13 303.86 285.10 12.07 o 7 5 -13 81.35 51.25 5.71 o 9 5 -13 373.21 342.98 21.21 o 11 5 -13 485.53 500.37 27.94 o 13 5 -13 255.89 288.76 20.72 o 15 5 -13 149.70 149.46 16.08 o 17 5 -13 125.95 87.69 12.09 o 2 6 -13 55.14 34.21 6.39 o 4 6 -13 89.27 65.90 8.71 o 6 6 -13 27.92 22.40 6.40 o 8 6 -13 349.51 377.21 20.78 o 10 6 -13 354.81 387.92 22.37 o 12 6 -13 89.72 80.12 11.44 o 14 6 -13 934.30 896.53 33.42 o 16 6 -13 380.15 372.48 23.15 o 7 7 -13 105.98 108.02 12.20 o 9 7 -13 186.70 176.59 15.43 o 11 7 -13 140.59 160.73 16.33 o 13 7 -13 99.12 100.99 13.86 o 10 0 -12 621.85 554.50 22.08 o 12 0 -12 539.52 519.72 23.67 o 9 1 -12 1740.06 1680.13 37.50 o 11 1 -12 7.22 3.54 5.42 o 13 1 -12 323.54 281.84 16.83 o 15 1 -12 984.72 957.54 31.49 o 17 1 -12 831.12 752.04 38.38 o 19 1 -12 95.03 99.47 10.33 o 21 1 -12 124.19 110.47 10.48 o 10 2 -12 7.53 7.84 3.94 o 14 2 -12 457.16 480.63 21.28 o 16 2 -12 582.34 574.68 31.56 o 18 2 -12 409.02 379.84 20.49 o 20 2 -12 36.42 34.54 6.66 o 3 3 -12 695.74 668.55 31.25 o 5 3 -12 379.00 378.21 11.29 o 7 3 -12 711.62 698.50 15.17 o 9 3 -12 404.53 351.76 15.83 o 11 3 -12 498.17 483.11 12.06 o 13 3 -12 10.98 21.95 7.50 o 15 3 -12 497.17 543.09 29.72 o 17 3 -12 276.40 278.32 17.63 o 19 3 -12 494.29 445.60 21.74 o 0 4 -12 35.87 33.42 5.07 o 2 4 -12 182.53 162.77 7.57 o 4 4 -12 515.84 536.73 21.45 o 6 4 -12 357.13 373.11 15.73 o 8 4 -12 349.10 289.17 11.35 o 10 4 -12 563.07 539.44 23.54 o 12 4 -12 18.52 7.31 2.91 o 14 4 -12 214.78 228.74 10.93 o 16 4 -12 24.12 33.41 9.90 o 18 4 -12 86.25 85.73 8.95 o 1 5 -12 20.56 15.90 4.71 o 3 5 -12 94.32 80.71 10.60 o 5 5 -12 74.83 67.42 6.52 o 7 5 -12 259.29 220.73 9.89 o 9 5 -12 31.03 25.17 5.04 o 11 5 -12 49.99 34.68 6.73 o 13 5 -12 58.38 57.30 6.40 o 15 5 -12 241.33 247.73 12.74 o 17 5 -12 2.73 7.07 6.18 o 2 6 -12 271.04 215.75 16.03 o 4 6 -12 47.93 45.05 8.12 o 6 6 -12 21.75 13.69 4.32 o 8 6 -12 20.08 12.77 4.82 o 10 6 -12 418.19 356.60 23.31 o 12 6 -12 56.07 58.71 10.40 o 14 6 -12 221.39 221.14 17.92 o 16 6 -12 62.85 67.39 10.92 o 3 7 -12 381.01 360.88 19.34 o 5 7 -12 28.30 39.84 8.63 o 7 7 -12 10.02 9.99 4.72 o 9 7 -12 264.71 284.59 19.92 o 11 7 -12 32.64 17.26 6.11 o 13 7 -12 116.31 123.15 14.47 o 15 7 -12 109.19 136.50 15.68 o 8 8 -12 35.84 24.31 8.58 o 10 8 -12 278.83 330.32 22.08 o 3 1 -11 236.97 225.58 14.95 o 5 1 -11 1216.23 1230.95 24.33 o 7 1 -11 865.07 877.75 22.13 o 9 1 -11 613.82 577.88 19.66 o 11 1 -11 107.54 97.28 7.55 o 13 1 -11 1317.63 1285.17 26.53 o 15 1 -11 659.30 630.16 16.35 o 17 1 -11 901.57 910.16 30.97 o 19 1 -11 244.13 211.77 13.24 o 4 2 -11 1436.85 1469.94 35.24 o 6 2 -11 285.88 268.96 9.01 o 8 2 -11 368.44 367.94 10.23 o 10 2 -11 635.52 638.99 13.71 o 12 2 -11 1009.57 994.38 16.18 o 14 2 -11 2112.24 2130.16 56.11 o 18 2 -11 152.54 154.07 12.71 o 20 2 -11 496.08 561.23 24.50 o 1 3 -11 567.37 544.32 17.95 o 3 3 -11 436.98 453.68 10.33 o 5 3 -11 2028.46 2071.14 63.69 o 7 3 -11 60.14 53.38 5.05 o 9 3 -11 460.63 410.30 10.59 o 11 3 -11 323.02 305.81 20.46 o 13 3 -11 953.38 997.43 20.09 o 17 3 -11 360.70 359.92 22.55 o 19 3 -11 19.65 19.85 6.76 o -2 4 -11 35.20 30.28 3.82 o 0 4 -11 612.17 569.78 16.11 o 2 4 -11 442.69 432.93 15.98 o 4 4 -11 367.68 338.60 25.29 o 6 4 -11 130.88 134.96 7.49 o 8 4 -11 58.55 64.60 4.74 o 10 4 -11 517.02 427.78 11.44 o 12 4 -11 114.25 118.90 8.21 o 14 4 -11 66.95 74.28 13.55 o 16 4 -11 77.82 94.46 7.50 o 18 4 -11 0.45 4.08 3.36 o -1 5 -11 307.13 291.38 15.63 o 1 5 -11 511.13 504.73 24.13 o 3 5 -11 34.83 28.47 3.94 o 5 5 -11 58.66 62.80 7.09 o 7 5 -11 782.22 721.04 26.30 o 9 5 -11 297.17 352.08 19.32 o 11 5 -11 222.85 176.74 9.92 o 15 5 -11 296.48 288.60 13.25 o 17 5 -11 221.63 224.01 19.35 o 19 5 -11 304.83 307.17 23.15 o 0 6 -11 1.25 -1.38 3.59 o 2 6 -11 219.58 205.38 14.68 o 4 6 -11 272.76 263.28 24.06 o 6 6 -11 23.34 30.66 7.71 o 8 6 -11 47.43 45.92 8.62 o 10 6 -11 222.97 188.00 15.68 o 12 6 -11 18.67 16.85 4.27 o 14 6 -11 108.47 109.97 8.90 o 16 6 -11 237.09 245.78 21.78 o 18 6 -11 1116.66 1167.79 39.63 o 1 7 -11 34.58 16.74 3.97 o 3 7 -11 167.09 164.29 14.17 o 5 7 -11 64.25 48.12 8.17 o 7 7 -11 98.32 104.22 11.97 o 9 7 -11 241.49 200.32 19.28 o 11 7 -11 37.34 41.50 7.51 o 13 7 -11 80.46 71.16 14.32 o 15 7 -11 242.40 225.60 19.05 o 17 7 -11 15.36 13.67 3.51 o 4 8 -11 1.62 4.24 4.93 o 6 8 -11 352.76 351.98 20.74 o 8 8 -11 120.15 162.29 15.83 o 10 8 -11 4.85 14.96 5.53 o 12 8 -11 62.35 45.60 9.56 o 0 0 -10 505.38 480.97 21.18 o 2 0 -10 471.68 461.94 21.93 o 4 0 -10 2315.71 2419.51 61.23 o 6 0 -10 1171.37 1251.00 37.50 o 8 0 -10 5572.60 6221.20 143.88 o 10 0 -10 1488.04 1515.62 42.58 o 12 0 -10 2573.88 2550.19 62.37 o 14 0 -10 7784.60 7953.04 76.76 o 16 0 -10 1872.45 1833.37 49.92 o 20 0 -10 413.72 455.40 24.04 o -1 1 -10 99.88 95.99 11.36 o 1 1 -10 274.88 293.71 12.20 o 3 1 -10 589.57 582.05 17.17 o 5 1 -10 1888.89 2058.60 38.28 o 7 1 -10 1131.25 1132.43 24.85 o 9 1 -10 48.77 52.47 6.48 o 11 1 -10 168.21 162.96 9.53 o 13 1 -10 1561.34 1554.69 29.10 o 15 1 -10 101.84 107.22 8.08 o 17 1 -10 1024.94 1028.82 22.32 o 19 1 -10 616.98 602.77 27.41 o 0 2 -10 246.59 215.99 16.54 o 2 2 -10 206.28 195.49 7.15 o 4 2 -10 14.64 14.40 2.15 o 6 2 -10 196.43 205.43 6.42 o 8 2 -10 259.36 268.33 7.79 o 10 2 -10 157.79 141.86 6.55 o 12 2 -10 714.67 720.75 14.14 o 14 2 -10 811.35 851.48 22.08 o 16 2 -10 1194.31 1115.53 44.22 o 18 2 -10 465.20 531.24 29.70 o 20 2 -10 423.62 349.81 17.43 o -1 3 -10 445.96 436.54 8.34 o 1 3 -10 3845.86 3995.96 51.63 o 3 3 -10 281.82 277.65 6.82 o 5 3 -10 296.62 316.03 7.69 o 7 3 -10 125.82 124.06 5.36 o 9 3 -10 1716.17 1695.85 26.51 o 11 3 -10 102.61 119.24 5.88 o 13 3 -10 79.88 78.47 4.70 o 15 3 -10 307.68 310.57 13.72 o 17 3 -10 1169.59 1147.26 51.15 o 19 3 -10 838.32 814.79 31.64 o -2 4 -10 755.04 730.74 19.00 o 0 4 -10 627.76 656.47 18.52 o 2 4 -10 2009.94 2006.22 20.96 o 4 4 -10 650.21 628.32 20.83 o 6 4 -10 143.86 130.09 5.85 o 8 4 -10 279.13 272.86 8.46 o 10 4 -10 1019.65 994.59 38.73 o 12 4 -10 1641.98 1701.02 34.22 o 14 4 -10 1982.47 2046.57 36.64 o 16 4 -10 456.44 454.53 19.94 o 18 4 -10 360.41 379.24 18.29 o -1 5 -10 72.46 53.74 5.51 o 1 5 -10 30.56 31.16 4.17 o 3 5 -10 1110.83 1131.21 28.48 o 5 5 -10 620.13 598.90 14.74 o 7 5 -10 204.68 203.27 8.13 o 9 5 -10 1146.70 1039.02 20.60 o 11 5 -10 116.00 109.17 7.99 o 13 5 -10 315.26 348.91 16.55 o 15 5 -10 176.03 156.43 9.03 o 17 5 -10 574.55 502.14 29.22 o 19 5 -10 235.29 262.32 19.62 o -2 6 -10 30.05 24.39 5.26 o 0 6 -10 434.27 371.48 23.90 o 2 6 -10 97.79 86.94 6.80 o 4 6 -10 20.28 25.75 5.20 o 6 6 -10 179.13 177.18 14.03 o 8 6 -10 153.77 174.85 15.03 o 10 6 -10 49.94 41.70 5.71 o 12 6 -10 2.07 11.92 4.48 o 14 6 -10 89.62 97.67 7.59 o 16 6 -10 149.65 163.85 16.66 o 18 6 -10 88.90 86.05 12.90 o -1 7 -10 1155.76 1126.52 31.48 o 1 7 -10 219.75 214.65 15.63 o 3 7 -10 413.84 405.32 22.95 o 5 7 -10 185.86 202.80 16.57 o 7 7 -10 434.09 365.22 22.98 o 9 7 -10 348.38 339.96 23.03 o 11 7 -10 123.99 133.68 9.57 o 13 7 -10 503.17 478.46 17.92 o 15 7 -10 397.91 415.44 26.50 o 17 7 -10 288.60 306.12 22.24 o 2 8 -10 165.40 148.27 14.10 o 4 8 -10 117.78 109.90 12.50 o 8 8 -10 232.36 231.88 18.03 o 10 8 -10 156.51 137.14 14.91 o 12 8 -10 6.04 7.32 4.52 o 14 8 -10 6.48 11.07 4.90 o 7 9 -10 85.20 84.82 12.75 o -5 1 -9 222.12 235.52 15.60 o -3 1 -9 45.71 52.72 6.23 o -1 1 -9 469.24 435.31 13.92 o 1 1 -9 171.67 186.50 9.30 o 3 1 -9 70.47 83.24 15.59 o 5 1 -9 753.80 864.43 17.54 o 7 1 -9 1980.76 1973.40 26.93 o 9 1 -9 311.77 295.17 10.81 o 11 1 -9 678.74 665.15 17.11 o 13 1 -9 1539.33 1573.31 29.96 o 15 1 -9 993.93 1009.95 17.82 o 17 1 -9 625.19 559.77 13.42 o 19 1 -9 848.65 821.40 30.93 o -4 2 -9 923.44 902.77 44.44 o -2 2 -9 427.74 403.69 19.57 o 0 2 -9 220.65 203.78 4.71 o 2 2 -9 913.53 917.33 13.42 o 4 2 -9 3278.20 3378.89 40.62 o 6 2 -9 735.73 734.60 12.84 o 8 2 -9 503.39 450.74 9.56 o 10 2 -9 932.48 947.39 15.06 o 12 2 -9 3398.60 3508.57 47.00 o 14 2 -9 1999.52 2004.60 24.19 o 16 2 -9 944.80 912.53 16.93 o 18 2 -9 36.99 26.91 4.64 o -5 3 -9 425.35 378.51 20.78 o -3 3 -9 485.14 472.43 20.72 o -1 3 -9 262.19 236.10 6.33 o 1 3 -9 56.94 66.05 3.53 o 3 3 -9 50.62 47.92 3.59 o 5 3 -9 106.84 106.99 4.49 o 7 3 -9 1122.27 1093.41 16.54 o 9 3 -9 39.80 50.98 3.93 o 11 3 -9 137.30 148.42 5.92 o 13 3 -9 1146.71 1168.34 14.25 o 15 3 -9 713.21 654.03 14.64 o 17 3 -9 1377.69 1394.03 59.75 o 19 3 -9 55.00 51.77 5.17 o -6 4 -9 10.22 4.41 3.34 o -4 4 -9 9.88 8.21 1.70 o -2 4 -9 29.72 34.19 3.32 o 0 4 -9 686.73 678.54 11.07 o 2 4 -9 4345.58 4466.94 32.27 o 4 4 -9 680.48 598.86 10.67 o 6 4 -9 404.51 387.87 9.24 o 8 4 -9 1.29 1.18 3.03 o 10 4 -9 91.92 115.42 5.74 o 12 4 -9 296.61 268.03 11.59 o 14 4 -9 1507.50 1539.97 33.43 o 16 4 -9 59.30 61.69 5.08 o 18 4 -9 331.01 314.93 14.08 o -5 5 -9 84.42 72.16 7.20 o -3 5 -9 227.17 214.06 6.85 o -1 5 -9 293.90 281.44 8.36 o 1 5 -9 2465.00 2401.62 32.65 o 3 5 -9 6.05 7.35 2.13 o 5 5 -9 69.00 65.12 4.47 o 7 5 -9 30.80 23.49 8.10 o 9 5 -9 1307.14 1221.07 39.69 o 11 5 -9 85.02 79.76 6.36 o 13 5 -9 161.76 175.12 9.15 o 15 5 -9 263.75 277.86 9.85 o 17 5 -9 141.14 117.20 14.09 o 19 5 -9 255.36 283.72 22.81 o -4 6 -9 232.55 213.54 12.61 o -2 6 -9 94.34 83.77 6.04 o 0 6 -9 87.35 86.73 6.72 o 2 6 -9 132.31 100.23 7.87 o 4 6 -9 416.48 374.78 13.36 o 6 6 -9 933.26 990.26 33.84 o 8 6 -9 46.85 33.41 6.97 o 10 6 -9 1218.65 1065.05 36.55 o 12 6 -9 137.63 124.00 8.22 o 14 6 -9 390.70 422.66 16.10 o 16 6 -9 62.55 76.09 10.72 o 18 6 -9 313.77 310.88 22.17 o -3 7 -9 418.78 372.81 17.89 o -1 7 -9 219.46 186.28 14.14 o 1 7 -9 1007.17 903.87 39.60 o 3 7 -9 199.62 196.63 16.20 o 5 7 -9 1.13 7.18 5.87 o 7 7 -9 188.67 174.87 16.88 o 9 7 -9 489.94 443.95 17.66 o 11 7 -9 83.82 86.47 8.16 o 13 7 -9 196.35 177.44 12.55 o 15 7 -9 287.54 302.59 21.54 o 17 7 -9 138.66 113.03 15.37 o -2 8 -9 279.91 243.93 17.30 o 0 8 -9 129.76 144.12 13.32 o 2 8 -9 178.64 150.73 14.27 o 4 8 -9 69.89 77.02 12.21 o 6 8 -9 209.18 211.95 18.00 o 8 8 -9 92.75 97.33 12.96 o 10 8 -9 56.13 29.60 6.93 o 12 8 -9 82.95 96.98 13.15 o 14 8 -9 21.55 15.67 3.91 o 3 9 -9 116.68 124.74 13.87 o 5 9 -9 25.28 36.34 8.31 o 7 9 -9 57.05 64.56 11.92 o 9 9 -9 82.02 53.85 10.96 o 11 9 -9 210.49 215.00 18.85 o -6 0 -8 321.14 294.38 18.92 o -4 0 -8 859.08 895.68 25.96 o -2 0 -8 480.96 503.52 21.17 o 0 0 -8 1937.79 2193.83 58.30 o 2 0 -8 1320.03 1286.73 29.20 o 4 0 -8 9276.18 10124.10 146.06 o 6 0 -8 2369.32 2630.95 49.06 o 8 0 -8 1202.33 1156.56 27.93 o 10 0 -8 1497.08 1400.37 28.43 o 12 0 -8 2077.45 1947.41 51.20 o 14 0 -8 2150.29 2104.48 52.03 o 16 0 -8 692.59 742.32 24.89 o 18 0 -8 770.38 871.07 27.12 o -7 1 -8 62.70 58.73 8.64 o -5 1 -8 18.35 11.62 5.05 o -3 1 -8 296.89 286.98 15.27 o -1 1 -8 563.14 548.40 15.92 o 1 1 -8 246.54 246.11 10.11 o 3 1 -8 481.94 453.64 12.26 o 5 1 -8 780.09 725.78 12.16 o 7 1 -8 6506.11 7294.00 62.67 o 9 1 -8 694.00 650.75 11.10 o 11 1 -8 173.64 161.59 6.40 o 13 1 -8 236.37 241.26 9.33 o 15 1 -8 645.65 592.96 13.72 o 17 1 -8 343.83 351.01 10.21 o 19 1 -8 702.80 689.51 26.31 o -8 2 -8 131.89 119.09 10.77 o -6 2 -8 299.47 298.66 15.67 o -4 2 -8 406.64 393.86 18.70 o -2 2 -8 378.81 364.18 7.03 o 0 2 -8 34.94 38.24 2.42 o 2 2 -8 190.48 186.22 5.18 o 4 2 -8 1149.51 1286.29 13.25 o 6 2 -8 124.27 112.75 4.55 o 8 2 -8 199.51 190.94 6.05 o 10 2 -8 1103.67 1100.14 16.94 o 12 2 -8 1864.18 1951.76 26.89 o 14 2 -8 710.21 666.10 13.37 o 16 2 -8 552.11 532.09 14.07 o 18 2 -8 852.09 787.65 26.41 o -7 3 -8 38.60 41.22 6.81 o -5 3 -8 685.60 632.78 20.96 o -3 3 -8 350.42 375.33 7.83 o -1 3 -8 303.09 309.31 6.43 o 1 3 -8 2346.19 2433.66 28.54 o 3 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