#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229606.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_2229606_Fobs loop_ _publ_author_name 'Wang, Xiaoli' _publ_section_title ; 2-Amino-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile ; _journal_coeditor_code CV5040 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o832 _journal_volume 67 _journal_year 2011 _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 99.537 _cell_angle_gamma 90.000 _cell_length_a 20.2100 _cell_length_b 8.8161 _cell_length_c 16.3862 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file cv5040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100901f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.17 _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 15179.51 16843.02 228.35 o 4 0 0 40441.40 40582.63 1353.60 o 6 0 0 35511.37 38805.57 312.51 o 8 0 0 458.95 525.84 39.60 o 10 0 0 1689.42 1802.02 76.25 o 12 0 0 1509.03 1422.55 74.66 o 14 0 0 4.06 18.03 22.69 o 16 0 0 92.25 112.87 35.58 o 18 0 0 205.54 135.29 39.13 o 20 0 0 105.38 144.34 68.76 o 22 0 0 7.60 38.07 58.34 o 1 1 0 17887.99 19363.90 431.57 o 3 1 0 2102.95 2309.06 33.38 o 5 1 0 67276.62 66885.52 322.91 o 7 1 0 19450.54 20295.73 397.37 o 9 1 0 795.48 755.09 33.38 o 11 1 0 2051.24 2065.78 60.45 o 13 1 0 0.03 4.63 14.99 o 15 1 0 311.62 253.79 29.26 o 17 1 0 138.62 123.11 26.23 o 19 1 0 61.91 65.58 29.25 o 21 1 0 22.51 57.92 39.82 o 23 1 0 0.75 -7.96 60.42 o 0 2 0 25549.14 23819.87 291.35 o 2 2 0 3567.61 3727.79 59.68 o 4 2 0 2275.64 2391.51 64.86 o 6 2 0 667.23 648.25 24.06 o 8 2 0 1309.28 1401.33 131.45 o 10 2 0 8892.01 8918.55 268.70 o 12 2 0 2326.06 2434.46 76.21 o 14 2 0 953.31 1041.15 50.97 o 16 2 0 977.54 1027.53 66.52 o 18 2 0 149.38 138.32 32.03 o 20 2 0 46.99 46.39 33.38 o 22 2 0 25.61 37.05 46.32 o 1 3 0 4.97 5.51 14.91 o 3 3 0 6232.17 6885.53 142.55 o 5 3 0 973.88 959.65 30.18 o 7 3 0 1682.95 1702.94 42.31 o 9 3 0 1184.35 1101.82 41.11 o 11 3 0 84.17 70.28 17.18 o 13 3 0 819.84 779.32 41.94 o 15 3 0 1251.07 1429.48 75.51 o 17 3 0 86.60 123.81 38.52 o 19 3 0 16.19 19.70 35.29 o 21 3 0 9.05 -0.90 35.25 o 0 4 0 2466.16 2443.73 119.80 o 2 4 0 305.14 235.28 29.92 o 4 4 0 2736.66 3216.86 78.84 o 6 4 0 368.28 352.82 21.65 o 8 4 0 533.02 524.66 27.26 o 10 4 0 193.97 188.04 19.63 o 12 4 0 570.93 552.21 45.49 o 14 4 0 77.89 38.74 33.81 o 16 4 0 88.36 71.58 34.22 o 18 4 0 108.35 141.62 49.78 o 20 4 0 129.82 175.35 55.00 o 1 5 0 68.76 59.53 23.11 o 3 5 0 4.35 -3.01 16.98 o 5 5 0 38.14 37.86 15.36 o 7 5 0 861.76 927.09 42.59 o 9 5 0 189.18 183.30 20.51 o 11 5 0 249.55 150.67 41.67 o 13 5 0 24.59 22.75 33.17 o 15 5 0 1.82 -29.58 25.48 o 17 5 0 3.52 15.21 52.94 o 19 5 0 0.05 1.18 45.66 o 0 6 0 12.74 -9.09 31.25 o 2 6 0 437.68 424.52 47.07 o 4 6 0 100.73 108.40 22.26 o 6 6 0 14.86 28.68 17.00 o 8 6 0 19.80 21.84 32.91 o 10 6 0 25.07 7.82 29.63 o 12 6 0 242.84 253.05 51.47 o 14 6 0 1.78 -13.67 27.16 o 16 6 0 60.28 55.46 46.68 o 18 6 0 10.51 32.27 45.92 o 1 7 0 60.37 68.09 29.78 o 3 7 0 158.40 156.65 29.48 o 5 7 0 338.21 305.49 49.72 o 7 7 0 76.81 61.68 33.32 o 9 7 0 51.52 49.12 33.80 o 11 7 0 373.78 367.20 64.02 o 13 7 0 34.59 45.89 34.24 o 15 7 0 96.80 104.10 53.98 o 17 7 0 31.89 28.08 47.07 o 0 8 0 153.90 58.34 46.03 o 2 8 0 24.01 -1.73 23.93 o 4 8 0 0.60 0.83 28.57 o 6 8 0 37.62 22.65 34.94 o 8 8 0 5.40 -9.68 29.85 o 10 8 0 103.79 92.06 48.79 o 12 8 0 17.91 5.74 37.84 o 14 8 0 0.71 -12.37 34.23 o 1 9 0 71.41 45.52 34.00 o 3 9 0 0.61 7.91 38.71 o 5 9 0 30.38 18.07 35.25 o 7 9 0 1.83 -2.13 45.86 o 9 9 0 1.60 6.93 46.87 o 11 9 0 33.59 28.07 44.28 o 2 10 0 16.25 -1.14 41.86 o 4 10 0 10.17 15.40 52.94 o 6 10 0 0.61 -45.57 66.96 o -23 1 1 2.47 25.95 67.24 o -21 1 1 35.39 5.03 41.46 o -19 1 1 108.75 125.03 36.17 o -17 1 1 137.39 147.10 31.79 o -15 1 1 561.96 527.98 50.49 o -13 1 1 553.09 601.47 36.25 o -11 1 1 3536.00 3728.34 117.57 o -9 1 1 1295.27 1685.17 145.51 o -7 1 1 6118.25 6807.48 134.54 o -5 1 1 71673.98 73068.88 2657.91 o -3 1 1 2.54 12.91 9.28 o -1 1 1 1990.07 2066.64 31.31 o 1 1 1 613.33 610.03 23.10 o 3 1 1 3937.04 3756.62 45.14 o 5 1 1 9579.15 9096.85 119.23 o 7 1 1 730.45 639.23 27.31 o 9 1 1 230.96 223.27 20.60 o 11 1 1 142.25 96.48 18.03 o 13 1 1 279.90 322.17 29.19 o 15 1 1 337.81 284.90 30.98 o 17 1 1 487.04 507.08 41.00 o 19 1 1 78.53 62.87 34.83 o 21 1 1 17.23 11.28 40.50 o 23 1 1 6.07 -19.51 58.53 o -22 2 1 2.57 -7.39 42.95 o -20 2 1 8.60 21.94 31.89 o -18 2 1 137.80 139.12 35.84 o -16 2 1 92.22 58.67 24.64 o -14 2 1 266.98 248.09 28.30 o -12 2 1 3269.85 3504.31 121.09 o -10 2 1 3745.99 3767.95 76.25 o -8 2 1 1269.39 1170.45 37.75 o -6 2 1 6471.58 6478.61 183.31 o -4 2 1 36.03 43.60 8.61 o -2 2 1 8687.83 8356.82 246.39 o 0 2 1 25237.12 26178.17 1695.15 o 2 2 1 1040.42 1025.65 62.63 o 4 2 1 2532.06 2543.12 44.76 o 6 2 1 248.13 190.79 14.95 o 8 2 1 146.39 167.44 18.01 o 10 2 1 967.24 925.17 58.06 o 12 2 1 203.24 204.99 23.46 o 14 2 1 590.82 647.83 41.27 o 16 2 1 97.77 100.21 23.79 o 18 2 1 9.97 -6.38 34.68 o 20 2 1 34.84 0.00 47.26 o 22 2 1 6.78 -22.11 37.12 o -21 3 1 211.61 199.47 56.00 o -19 3 1 2.31 -3.41 39.70 o -17 3 1 246.55 247.55 40.69 o -15 3 1 2.76 2.16 21.25 o -13 3 1 105.19 76.61 25.85 o -11 3 1 2.59 1.07 12.62 o -9 3 1 131.86 151.64 18.03 o -7 3 1 0.34 -5.58 10.02 o -5 3 1 944.82 985.45 29.10 o -3 3 1 143.02 122.21 12.92 o -1 3 1 2568.48 2587.50 161.80 o 1 3 1 383.42 375.30 31.76 o 3 3 1 1390.65 1361.87 45.98 o 5 3 1 9064.95 9267.89 200.63 o 7 3 1 927.64 898.58 39.94 o 9 3 1 675.32 721.48 46.94 o 11 3 1 65.73 40.61 15.90 o 13 3 1 86.39 77.19 19.64 o 15 3 1 219.77 260.73 48.77 o 17 3 1 47.44 71.54 42.87 o 19 3 1 16.96 32.46 35.94 o 21 3 1 17.47 52.33 34.85 o -22 4 1 22.02 26.42 47.83 o -20 4 1 27.85 36.21 35.71 o -18 4 1 0.37 2.19 32.34 o -16 4 1 96.22 80.29 34.14 o -14 4 1 3.80 -16.38 18.55 o -12 4 1 10.18 0.50 17.51 o -10 4 1 3.86 -11.24 12.77 o -8 4 1 748.23 742.02 30.61 o -6 4 1 42.64 26.25 11.91 o -4 4 1 2.15 5.26 12.37 o -2 4 1 5890.15 6090.39 411.01 o 0 4 1 5726.75 5805.59 131.18 o 2 4 1 1272.33 1257.27 64.35 o 4 4 1 3190.24 3840.57 87.53 o 6 4 1 844.56 834.14 37.88 o 8 4 1 8.21 -4.82 11.62 o 10 4 1 1431.25 1487.93 51.60 o 12 4 1 766.65 740.09 57.82 o 14 4 1 128.45 138.68 38.98 o 16 4 1 8.53 2.63 35.56 o 18 4 1 2.93 -16.52 33.03 o 20 4 1 8.49 55.18 46.46 o -21 5 1 60.64 143.01 89.03 o -19 5 1 1.42 1.66 36.49 o -17 5 1 21.67 13.53 36.27 o -15 5 1 7.41 -12.92 28.04 o -13 5 1 221.40 193.20 48.71 o -11 5 1 274.18 236.52 32.81 o -9 5 1 21.27 29.95 20.14 o -7 5 1 903.37 960.11 41.34 o -5 5 1 105.02 87.74 19.22 o -3 5 1 595.73 525.39 45.86 o -1 5 1 756.04 733.14 53.83 o 1 5 1 70.38 57.30 23.22 o 3 5 1 110.70 144.67 23.92 o 5 5 1 998.39 1107.63 55.02 o 7 5 1 179.84 125.51 20.67 o 9 5 1 85.70 62.93 16.83 o 13 5 1 98.37 86.51 39.58 o 15 5 1 133.05 131.68 45.76 o 17 5 1 40.62 27.14 32.08 o 19 5 1 62.16 76.11 50.44 o -18 6 1 3.82 30.26 43.67 o -16 6 1 37.06 24.32 34.82 o -14 6 1 38.99 56.56 38.91 o -12 6 1 16.45 53.07 39.49 o -10 6 1 0.12 11.59 25.83 o -8 6 1 81.22 80.96 32.58 o -6 6 1 489.49 431.92 40.46 o -4 6 1 66.79 60.23 17.53 o -2 6 1 8.29 16.78 22.12 o 0 6 1 187.29 170.24 32.15 o 2 6 1 1216.23 1099.90 57.89 o 4 6 1 262.83 298.00 34.43 o 6 6 1 84.81 64.72 23.88 o 8 6 1 78.77 68.62 19.15 o 10 6 1 29.51 30.02 31.62 o 12 6 1 4.84 10.54 37.88 o 14 6 1 24.58 12.23 34.68 o 16 6 1 0.16 2.05 35.04 o 18 6 1 0.99 17.99 47.46 o -17 7 1 0.05 -6.65 37.01 o -15 7 1 7.29 -17.49 38.91 o -13 7 1 15.99 12.40 35.50 o -11 7 1 60.97 34.76 36.07 o -9 7 1 4.28 -6.65 37.61 o -7 7 1 86.37 74.61 32.75 o -5 7 1 10.64 9.38 22.08 o -3 7 1 397.59 432.55 42.28 o -1 7 1 6.94 -6.70 20.55 o 1 7 1 0.08 0.19 20.91 o 3 7 1 37.20 13.98 21.12 o 5 7 1 110.46 110.28 27.49 o 7 7 1 103.47 74.15 35.02 o 9 7 1 73.38 52.12 35.40 o 11 7 1 8.98 46.97 37.63 o 13 7 1 0.25 32.25 39.80 o 15 7 1 11.62 44.52 40.34 o 17 7 1 0.46 -12.36 46.48 o -14 8 1 10.22 38.87 42.26 o -12 8 1 40.36 25.81 46.24 o -10 8 1 1.11 13.42 41.96 o -8 8 1 237.69 273.40 58.40 o -6 8 1 376.70 295.70 55.21 o -4 8 1 1.99 -19.10 35.04 o -2 8 1 0.09 8.71 25.09 o 0 8 1 22.64 -8.65 23.58 o 2 8 1 39.58 41.63 26.96 o 4 8 1 0.03 -7.20 34.28 o 6 8 1 11.95 24.57 29.53 o 8 8 1 4.11 -24.19 33.11 o 10 8 1 2.04 9.35 39.07 o 12 8 1 0.28 -56.95 47.87 o 14 8 1 1.75 0.81 51.32 o -11 9 1 1.92 32.38 46.20 o -9 9 1 16.98 58.63 52.48 o -7 9 1 0.05 39.41 46.43 o -5 9 1 7.45 -10.71 30.79 o -3 9 1 95.81 154.37 72.83 o -1 9 1 189.24 167.80 46.37 o 1 9 1 1.47 -32.28 32.07 o 3 9 1 33.80 30.12 55.31 o 5 9 1 32.93 5.86 41.79 o 7 9 1 3.50 -5.29 32.45 o 9 9 1 5.48 9.06 40.83 o 11 9 1 0.17 -33.31 33.52 o -6 10 1 0.39 49.42 42.18 o -4 10 1 1.78 -21.78 40.34 o -2 10 1 6.67 -7.20 55.50 o 0 10 1 0.39 10.61 61.75 o 2 10 1 24.88 2.84 37.50 o 4 10 1 29.96 68.45 68.85 o 6 10 1 2.42 37.04 45.04 o -24 0 2 52.91 47.92 59.10 o -22 0 2 186.68 137.90 75.96 o -20 0 2 15.23 31.06 43.57 o -18 0 2 1166.24 1316.25 140.25 o -16 0 2 79.57 92.24 33.57 o -14 0 2 61.34 53.18 24.64 o -12 0 2 2040.22 2194.13 89.71 o -10 0 2 138.43 144.52 25.19 o -8 0 2 3.85 5.23 14.28 o -6 0 2 4729.80 5030.41 113.46 o -4 0 2 422.53 433.35 38.67 o -2 0 2 7803.17 7330.68 129.24 o 0 0 2 105.09 87.49 8.30 o 2 0 2 135548.63 123614.17 946.17 o 4 0 2 332.09 291.39 22.61 o 6 0 2 785.27 652.69 37.44 o 8 0 2 2173.83 2081.21 73.23 o 10 0 2 751.73 833.99 56.06 o 12 0 2 27.61 6.04 23.21 o 14 0 2 6.87 24.74 20.61 o 16 0 2 216.47 221.38 41.30 o 18 0 2 73.71 65.56 37.91 o 20 0 2 12.10 18.56 52.66 o -23 1 2 103.72 99.34 53.19 o -21 1 2 0.39 -22.96 52.94 o -19 1 2 86.26 81.69 29.76 o -17 1 2 513.87 437.58 45.88 o -15 1 2 155.10 153.36 25.03 o -13 1 2 887.89 918.66 44.70 o -11 1 2 580.75 542.77 32.55 o -9 1 2 4714.96 5070.43 152.64 o -7 1 2 782.42 786.18 32.57 o -5 1 2 183.82 212.72 19.54 o -3 1 2 26315.40 26046.70 395.40 o -1 1 2 126.33 117.64 9.57 o 1 1 2 1363.48 1132.31 31.57 o 3 1 2 49.60 43.20 15.20 o 5 1 2 2700.35 2624.87 74.62 o 7 1 2 1066.73 1084.93 41.43 o 9 1 2 558.58 569.15 40.67 o 11 1 2 55.29 60.23 16.76 o 13 1 2 124.26 106.81 20.83 o 15 1 2 1.18 -2.54 17.11 o 17 1 2 7.93 3.53 20.69 o 19 1 2 7.39 46.42 25.83 o 21 1 2 0.00 -19.90 32.45 o -22 2 2 4.25 29.17 63.64 o -20 2 2 78.40 75.72 37.72 o -18 2 2 13.06 -28.90 24.81 o -16 2 2 43.52 37.24 26.18 o -14 2 2 1316.81 1344.58 70.86 o -12 2 2 214.31 216.69 24.55 o -10 2 2 2872.01 2940.23 87.36 o -8 2 2 11175.49 11748.85 346.32 o -6 2 2 157.68 147.16 20.84 o -4 2 2 12978.43 13130.15 363.59 o -2 2 2 4295.68 4532.66 78.10 o 0 2 2 0.48 -11.65 7.77 o 2 2 2 5894.56 5853.74 87.27 o 4 2 2 0.88 3.04 7.94 o 6 2 2 77.17 69.00 12.03 o 8 2 2 2369.23 2262.89 69.45 o 10 2 2 812.36 751.98 37.10 o 12 2 2 17.01 8.70 14.93 o 14 2 2 6.09 16.16 17.11 o 16 2 2 568.67 628.45 52.57 o 18 2 2 12.01 21.55 27.65 o 20 2 2 41.69 79.66 44.06 o 22 2 2 7.38 3.19 31.27 o -23 3 2 0.09 16.97 37.77 o -21 3 2 1.06 18.58 42.99 o -19 3 2 76.76 138.66 116.40 o -17 3 2 99.56 95.66 31.86 o -15 3 2 548.72 525.42 49.22 o -13 3 2 1052.13 1029.35 63.13 o -11 3 2 447.15 435.59 28.92 o -9 3 2 41.28 50.15 13.51 o -7 3 2 104.82 108.59 14.93 o -5 3 2 1072.56 1042.75 29.20 o -3 3 2 252.66 192.38 17.32 o -1 3 2 2889.69 2868.43 84.43 o 1 3 2 201.09 185.61 21.32 o 3 3 2 83.37 84.61 16.18 o 5 3 2 133.45 161.42 20.86 o 7 3 2 0.25 -4.20 9.98 o 9 3 2 3073.87 3102.48 145.67 o 11 3 2 589.12 514.39 32.36 o 13 3 2 61.92 47.98 21.75 o 15 3 2 962.91 872.22 73.06 o 17 3 2 206.09 180.40 44.42 o 19 3 2 4.15 -19.35 31.34 o 21 3 2 69.19 104.07 53.23 o -22 4 2 4.65 -1.83 68.76 o -20 4 2 27.90 44.54 42.64 o -18 4 2 61.46 68.45 41.26 o -16 4 2 0.19 -2.98 22.79 o -14 4 2 33.66 6.97 23.78 o -12 4 2 310.19 325.85 36.82 o -10 4 2 221.09 181.36 27.60 o -8 4 2 13.45 4.75 11.20 o -6 4 2 553.01 588.74 26.03 o -4 4 2 889.33 829.15 32.76 o -2 4 2 348.72 329.99 28.08 o 0 4 2 7364.28 7552.24 153.75 o 2 4 2 328.17 296.83 28.93 o 4 4 2 3345.98 3518.63 89.27 o 6 4 2 2231.53 2398.88 73.66 o 8 4 2 11.61 9.37 12.71 o 10 4 2 382.24 328.30 29.67 o 12 4 2 145.22 110.98 27.11 o 14 4 2 564.88 620.95 141.53 o 16 4 2 0.99 -10.82 26.29 o 18 4 2 0.73 27.25 33.96 o 20 4 2 34.17 70.38 47.81 o -21 5 2 2.24 -5.53 43.37 o -19 5 2 4.37 38.57 42.36 o -17 5 2 27.93 33.30 33.72 o -15 5 2 0.02 11.39 33.78 o -13 5 2 60.52 38.86 24.51 o -11 5 2 8.20 29.56 21.98 o -9 5 2 16.59 -7.14 18.88 o -7 5 2 430.10 411.01 24.84 o -5 5 2 4196.25 4450.93 84.73 o -3 5 2 9.59 4.84 14.60 o -1 5 2 4346.38 4438.49 129.73 o 1 5 2 1622.50 1783.96 70.12 o 3 5 2 15.96 28.48 17.84 o 5 5 2 2234.79 2308.80 79.75 o 7 5 2 220.52 207.65 28.26 o 9 5 2 16.63 -3.42 14.81 o 11 5 2 40.61 39.09 19.19 o 13 5 2 64.51 77.17 36.55 o 15 5 2 35.02 26.54 29.50 o 17 5 2 0.80 -17.29 29.68 o 19 5 2 5.71 3.01 44.89 o -18 6 2 23.21 27.84 45.14 o -16 6 2 65.33 98.48 42.19 o -14 6 2 61.89 74.35 37.06 o -12 6 2 140.84 175.55 46.13 o -10 6 2 138.22 146.69 38.10 o -8 6 2 75.86 83.96 32.90 o -6 6 2 251.42 224.60 42.45 o -4 6 2 231.78 240.99 25.41 o -2 6 2 48.17 47.85 21.02 o 0 6 2 731.84 605.05 55.57 o 2 6 2 105.33 71.96 22.22 o 4 6 2 222.60 237.96 32.57 o 6 6 2 64.25 77.65 24.34 o 8 6 2 63.11 77.37 21.22 o 10 6 2 4.54 -0.05 33.04 o 12 6 2 189.18 149.36 54.37 o 14 6 2 278.06 291.38 68.86 o 16 6 2 1.89 -21.89 34.91 o 18 6 2 20.58 44.41 44.20 o -17 7 2 1.32 25.42 46.76 o -15 7 2 2.66 -8.47 45.61 o -13 7 2 4.96 20.85 33.98 o -11 7 2 325.53 281.39 50.44 o -9 7 2 97.31 104.66 39.10 o -7 7 2 0.18 6.83 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