#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181052 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/32/2213263.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_2213263_Fobs loop_ _publ_author_name 'Qing-Fang, Cheng' 'Xu, Xing-You' 'Bao, Jing-Yan' 'Zhang, Chun-Fang' _publ_section_title ; Ethyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ; _journal_coeditor_code CV2225 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2391 _journal_page_last o2392 _journal_volume 63 _journal_year 2007 _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 92.313 _cell_angle_gamma 90.000 _cell_length_a 20.7574 _cell_length_b 9.0417 _cell_length_c 13.9188 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file cv2225Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061010b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.12 _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 16767.66 17635.31 160.33 o 4 0 0 33902.96 32812.02 331.92 o 6 0 0 55283.34 55861.14 305.97 o 8 0 0 14296.64 14563.02 194.28 o 10 0 0 3638.36 3615.83 67.87 o 12 0 0 491.44 327.22 26.75 o 14 0 0 122.28 169.37 27.15 o 16 0 0 1239.54 1331.17 91.15 o 18 0 0 2726.25 2915.05 139.66 o 20 0 0 5.42 -33.94 35.79 o 22 0 0 279.28 252.74 73.16 o 24 0 0 274.70 295.54 87.44 o 1 1 0 1144.31 1106.38 12.44 o 3 1 0 0.09 10.10 6.69 o 5 1 0 44590.28 45506.79 264.91 o 7 1 0 5604.00 5334.18 47.39 o 9 1 0 6589.04 6106.02 57.45 o 11 1 0 8174.66 8250.51 86.65 o 13 1 0 3119.26 3004.98 53.14 o 15 1 0 8.03 5.60 15.52 o 17 1 0 1823.75 1639.90 74.16 o 19 1 0 38.46 0.21 27.89 o 21 1 0 8.00 6.82 27.04 o 23 1 0 38.59 -2.33 33.63 o 0 2 0 10897.68 11193.14 142.07 o 2 2 0 3588.67 3743.06 40.36 o 4 2 0 136.15 129.16 10.23 o 6 2 0 107.19 110.28 15.13 o 8 2 0 3646.63 3537.29 83.15 o 10 2 0 6083.31 6240.90 87.36 o 12 2 0 2319.84 2198.64 62.14 o 14 2 0 400.67 478.32 49.52 o 16 2 0 2202.43 2162.45 64.46 o 18 2 0 177.91 225.69 34.28 o 20 2 0 34.38 -10.71 26.67 o 22 2 0 39.42 9.44 33.05 o 24 2 0 27.53 -21.50 39.17 o 1 3 0 655.60 664.00 49.86 o 3 3 0 445.07 365.97 13.07 o 5 3 0 0.15 2.71 5.92 o 7 3 0 247.80 216.61 21.69 o 9 3 0 5.67 -7.33 10.86 o 11 3 0 1342.27 1386.65 81.62 o 13 3 0 129.97 182.19 26.29 o 15 3 0 664.63 705.74 46.13 o 17 3 0 122.53 117.02 28.41 o 19 3 0 194.79 213.71 34.98 o 21 3 0 299.30 309.17 91.39 o 23 3 0 82.82 45.36 38.58 o 0 4 0 9897.94 10309.58 184.59 o 2 4 0 921.73 829.58 38.02 o 4 4 0 223.66 236.81 18.65 o 6 4 0 414.83 416.56 16.52 o 8 4 0 1637.65 1705.83 39.38 o 10 4 0 0.01 -6.06 13.48 o 12 4 0 12.06 -15.55 14.64 o 14 4 0 30.08 27.06 20.19 o 16 4 0 60.52 82.70 25.99 o 18 4 0 142.41 127.37 31.68 o 20 4 0 58.53 20.35 28.03 o 22 4 0 2.22 -20.92 30.84 o 1 5 0 520.07 569.91 28.38 o 3 5 0 1532.49 1462.79 35.47 o 5 5 0 882.55 778.09 25.65 o 7 5 0 108.70 135.27 21.91 o 9 5 0 60.50 41.52 17.41 o 11 5 0 237.48 225.71 28.93 o 13 5 0 0.00 -5.11 18.41 o 15 5 0 865.23 846.43 68.65 o 17 5 0 87.00 69.99 31.27 o 19 5 0 866.23 966.42 59.10 o 21 5 0 278.36 226.75 48.70 o 0 6 0 1649.45 1570.40 62.42 o 2 6 0 77.60 79.70 15.21 o 4 6 0 22.83 10.90 11.86 o 6 6 0 590.37 578.57 43.53 o 8 6 0 352.88 462.70 50.22 o 10 6 0 817.96 778.58 40.91 o 12 6 0 959.65 1103.37 49.92 o 14 6 0 545.45 673.48 52.65 o 16 6 0 243.55 272.00 41.74 o 18 6 0 111.67 87.32 26.07 o 20 6 0 1.03 -8.70 23.99 o 1 7 0 758.31 740.15 34.39 o 3 7 0 977.13 946.93 40.02 o 5 7 0 3464.25 3405.28 67.85 o 7 7 0 505.71 601.70 47.03 o 9 7 0 1667.63 1591.61 71.05 o 11 7 0 715.73 705.15 57.84 o 13 7 0 469.80 595.54 97.16 o 15 7 0 133.35 145.77 30.12 o 17 7 0 71.40 92.27 39.19 o 0 8 0 5273.50 5319.57 134.94 o 2 8 0 1842.47 1964.05 88.55 o 4 8 0 808.93 779.17 65.32 o 6 8 0 357.55 360.29 163.54 o 8 8 0 1300.09 1362.35 79.48 o 10 8 0 43.19 27.99 32.54 o 12 8 0 12.80 -6.88 27.19 o 14 8 0 5.20 7.85 59.40 o 16 8 0 238.41 351.00 63.92 o 1 9 0 66.31 33.81 27.22 o 3 9 0 8.44 17.51 30.44 o 5 9 0 119.05 85.33 70.33 o 7 9 0 267.64 258.80 121.11 o 9 9 0 16.39 6.50 31.05 o 11 9 0 502.98 537.27 72.63 o 13 9 0 102.81 133.73 49.13 o 0 10 0 234.86 231.18 76.46 o 2 10 0 115.81 150.13 106.49 o 4 10 0 37.78 81.57 43.19 o 6 10 0 15.33 -8.85 37.41 o 8 10 0 1329.74 1522.14 137.53 o -23 1 1 158.01 189.37 49.35 o -21 1 1 1.14 -24.52 26.48 o -19 1 1 705.50 630.19 70.86 o -17 1 1 873.16 770.73 52.77 o -15 1 1 0.14 20.55 15.79 o -13 1 1 579.12 521.47 23.39 o -11 1 1 1489.61 1544.35 31.70 o -9 1 1 25.57 19.26 8.39 o -7 1 1 4181.74 4739.67 44.99 o -5 1 1 48268.38 46180.32 395.01 o -3 1 1 0.06 5.72 6.48 o -1 1 1 4999.24 4766.33 66.08 o 1 1 1 655.53 684.16 15.88 o 3 1 1 15163.69 15408.67 72.85 o 5 1 1 26667.60 26806.93 371.98 o 7 1 1 2683.78 2634.31 72.22 o 9 1 1 643.52 574.66 16.43 o 11 1 1 49.61 63.34 10.82 o 13 1 1 11.80 4.48 9.60 o 15 1 1 1090.81 942.78 40.43 o 17 1 1 117.76 115.54 26.29 o 19 1 1 3.45 -6.99 26.47 o 21 1 1 21.46 8.34 30.75 o 23 1 1 11.48 -10.97 31.70 o -24 2 1 102.26 178.84 50.58 o -22 2 1 15.52 2.65 34.31 o -20 2 1 166.76 200.97 45.49 o -18 2 1 199.68 229.34 33.50 o -16 2 1 4.52 -3.62 19.28 o -14 2 1 23.96 25.66 16.92 o -12 2 1 818.11 690.64 33.23 o -10 2 1 2108.85 1879.10 48.84 o -8 2 1 1070.40 1102.00 34.80 o -6 2 1 6389.76 6655.47 79.80 o -4 2 1 6087.99 5908.57 36.00 o -2 2 1 19.55 24.00 6.75 o 0 2 1 20258.13 20882.44 198.32 o 2 2 1 393.55 323.15 11.27 o 4 2 1 15902.56 16015.15 102.83 o 6 2 1 7425.16 7251.56 58.27 o 8 2 1 4512.14 4996.78 49.23 o 10 2 1 6207.87 6534.68 61.30 o 12 2 1 1863.51 1963.18 53.60 o 14 2 1 1479.11 1362.77 60.11 o 16 2 1 3613.38 3840.58 84.46 o 18 2 1 183.97 182.79 27.29 o 20 2 1 282.82 316.12 51.52 o 22 2 1 53.97 70.67 38.47 o 24 2 1 67.64 92.47 46.05 o -23 3 1 90.96 45.91 41.38 o -21 3 1 220.11 179.87 44.66 o -19 3 1 44.38 -5.36 23.53 o -17 3 1 198.34 175.55 31.85 o -15 3 1 361.21 396.81 37.67 o -13 3 1 152.64 196.91 28.63 o -11 3 1 772.19 673.85 33.29 o -9 3 1 146.68 77.82 17.87 o -7 3 1 6.26 -4.09 10.76 o -5 3 1 2.48 -4.19 5.78 o -3 3 1 1274.06 1083.53 21.03 o -1 3 1 6910.02 7109.00 75.83 o 1 3 1 5691.90 5547.28 68.41 o 3 3 1 611.13 720.26 20.62 o 5 3 1 13.59 6.81 5.96 o 7 3 1 274.90 331.18 24.04 o 9 3 1 1698.78 1592.67 45.19 o 11 3 1 0.83 -15.38 12.28 o 13 3 1 132.20 88.53 22.54 o 15 3 1 146.20 111.02 26.79 o 17 3 1 834.72 774.96 43.47 o 19 3 1 0.46 -25.09 17.78 o 21 3 1 5.21 -11.23 30.28 o 23 3 1 1.39 14.76 35.27 o -22 4 1 1.75 -34.74 32.19 o -20 4 1 32.78 14.81 39.31 o -18 4 1 52.34 76.38 27.59 o -16 4 1 697.04 730.78 75.02 o -14 4 1 1024.56 1014.65 63.62 o -12 4 1 568.83 639.43 43.53 o -10 4 1 40.02 14.76 14.27 o -8 4 1 5737.10 5521.89 56.71 o -6 4 1 288.85 271.68 15.38 o -4 4 1 3.26 -7.79 7.00 o -2 4 1 116.89 122.21 17.54 o 0 4 1 463.16 531.17 25.28 o 2 4 1 149.72 149.85 14.98 o 4 4 1 447.82 393.50 16.34 o 6 4 1 26.17 25.55 8.40 o 8 4 1 935.20 955.19 27.98 o 10 4 1 648.96 620.02 36.77 o 12 4 1 103.19 105.29 22.49 o 14 4 1 7.11 -19.25 17.71 o 16 4 1 79.67 27.33 20.12 o 18 4 1 0.40 -26.54 17.70 o 20 4 1 23.54 13.77 22.67 o 22 4 1 8.79 22.56 28.21 o -21 5 1 152.74 130.55 38.32 o -19 5 1 169.58 143.90 38.37 o -17 5 1 69.09 80.87 29.78 o -15 5 1 512.25 701.23 90.56 o -13 5 1 41.76 38.53 20.31 o -11 5 1 14.07 -1.95 15.98 o -9 5 1 301.83 371.14 31.99 o -7 5 1 8.55 -6.32 8.94 o -5 5 1 241.70 272.29 21.24 o -3 5 1 1.62 -13.28 8.85 o -1 5 1 641.76 765.03 32.92 o 1 5 1 1077.72 1157.87 40.16 o 3 5 1 1691.12 1632.47 34.05 o 5 5 1 13.24 1.17 9.16 o 7 5 1 995.06 963.45 28.12 o 9 5 1 669.16 587.09 32.44 o 11 5 1 76.26 67.50 21.25 o 13 5 1 43.42 36.99 18.35 o 15 5 1 68.42 34.73 22.17 o 17 5 1 231.88 237.87 36.84 o 19 5 1 334.07 316.28 45.82 o 21 5 1 180.40 154.45 33.54 o -20 6 1 24.63 -2.62 29.95 o -18 6 1 120.44 113.50 33.40 o -16 6 1 1887.62 1833.70 110.31 o -14 6 1 790.63 728.64 46.44 o -12 6 1 59.57 79.63 24.90 o -10 6 1 2290.87 2185.37 63.39 o -8 6 1 2749.91 2544.67 64.27 o -6 6 1 441.09 456.59 25.30 o -4 6 1 24.63 13.78 12.70 o -2 6 1 567.55 530.55 51.09 o 0 6 1 3495.37 3603.54 76.86 o 2 6 1 410.14 416.80 22.51 o 4 6 1 106.74 145.97 25.67 o 6 6 1 23.59 9.20 12.99 o 8 6 1 619.23 612.76 40.14 o 10 6 1 1010.20 938.26 39.07 o 12 6 1 14.02 -9.25 15.56 o 14 6 1 427.23 437.15 74.29 o 16 6 1 239.04 179.69 29.45 o 18 6 1 102.93 101.88 30.41 o 20 6 1 24.09 23.54 26.65 o -17 7 1 166.35 176.41 56.24 o -15 7 1 50.57 35.80 34.27 o -13 7 1 9.21 -26.82 26.92 o -11 7 1 3.20 -26.19 25.10 o -9 7 1 2086.14 2144.81 83.34 o -7 7 1 67.43 83.28 29.76 o -5 7 1 3188.99 3115.77 104.16 o -3 7 1 2435.86 2438.51 55.93 o -1 7 1 9.82 4.34 17.18 o 1 7 1 263.68 272.39 35.57 o 3 7 1 537.49 537.54 34.15 o 5 7 1 3170.47 3141.91 79.52 o 7 7 1 951.26 1026.70 99.35 o 9 7 1 4007.02 3912.66 174.56 o 11 7 1 757.31 724.58 74.41 o 13 7 1 106.45 52.72 27.72 o 15 7 1 56.97 35.52 28.68 o 17 7 1 1.26 -35.06 23.85 o -16 8 1 5.28 9.05 34.59 o -14 8 1 221.45 134.83 75.40 o -12 8 1 312.19 303.38 87.72 o -10 8 1 4.47 8.46 43.41 o -8 8 1 847.62 1012.86 123.53 o -6 8 1 156.25 166.53 59.10 o -4 8 1 523.31 514.32 61.95 o -2 8 1 415.99 478.62 57.91 o 0 8 1 123.01 100.83 39.15 o 2 8 1 24.28 38.77 19.74 o 4 8 1 1006.49 1103.51 69.19 o 6 8 1 151.05 179.16 49.04 o 8 8 1 342.43 322.23 55.47 o 10 8 1 1.63 -24.50 28.26 o 12 8 1 162.02 124.18 43.22 o 14 8 1 46.36 39.63 36.64 o 16 8 1 0.07 12.31 36.40 o -13 9 1 101.98 111.48 47.22 o -11 9 1 124.87 191.26 52.24 o -9 9 1 346.16 323.79 59.62 o -7 9 1 334.14 483.69 68.52 o -5 9 1 2313.97 2535.35 234.22 o -3 9 1 87.82 77.32 37.48 o -1 9 1 767.00 760.66 45.59 o 1 9 1 20.61 -22.16 22.72 o 3 9 1 19.73 -15.83 30.70 o 5 9 1 381.57 462.61 65.00 o 7 9 1 1248.27 1237.69 81.87 o 9 9 1 2.33 -42.37 31.26 o 11 9 1 423.76 489.57 164.07 o 13 9 1 19.97 35.20 40.15 o -8 10 1 27.45 2.65 44.59 o -6 10 1 15.47 -8.52 33.11 o -4 10 1 11.03 52.27 37.67 o -2 10 1 0.66 2.13 34.55 o 0 10 1 97.01 54.93 56.63 o 2 10 1 92.72 103.05 42.86 o 4 10 1 213.63 340.89 116.74 o 6 10 1 8.64 -37.82 36.50 o 8 10 1 2.83 4.11 38.36 o -24 0 2 148.98 139.70 66.27 o -22 0 2 218.15 183.56 65.31 o -20 0 2 476.94 385.84 75.06 o -18 0 2 1391.01 1222.66 94.79 o -16 0 2 4796.77 4709.06 165.49 o -14 0 2 799.22 786.69 39.67 o -12 0 2 4.59 -15.43 12.57 o -10 0 2 88.52 119.30 20.44 o -8 0 2 529.52 499.41 25.30 o -6 0 2 7775.45 8042.45 88.48 o -4 0 2 1095.04 946.80 26.43 o -2 0 2 1232.16 1347.66 27.29 o 0 0 2 7712.14 7359.07 95.52 o 2 0 2 54840.79 53902.17 235.55 o 4 0 2 23052.12 22427.09 202.98 o 6 0 2 1166.74 1184.43 27.95 o 8 0 2 881.89 1064.03 24.88 o 10 0 2 1238.99 1451.62 31.25 o 12 0 2 3413.16 3431.92 51.31 o 14 0 2 1140.78 1135.01 39.11 o 16 0 2 46.30 67.72 39.83 o 18 0 2 122.42 81.34 49.12 o 20 0 2 32.67 12.04 44.03 o 22 0 2 553.57 675.33 101.29 o 24 0 2 39.48 23.69 50.86 o -23 1 2 23.22 -5.85 33.76 o -21 1 2 1.33 -27.21 28.97 o -19 1 2 215.01 276.90 72.26 o -17 1 2 31.60 -0.99 25.11 o -15 1 2 205.02 174.98 43.79 o -13 1 2 1375.41 1428.29 45.74 o -11 1 2 529.60 587.88 21.48 o -9 1 2 55.30 50.56 10.79 o -7 1 2 9292.73 9258.40 80.45 o -5 1 2 20523.45 20344.76 105.22 o -3 1 2 4980.76 5162.49 41.80 o -1 1 2 6493.08 6079.98 168.11 o 1 1 2 4616.33 4728.90 63.39 o 3 1 2 206.51 167.18 12.25 o 5 1 2 443.93 430.94 21.89 o 7 1 2 602.84 655.59 15.29 o 9 1 2 325.78 235.26 13.32 o 11 1 2 895.19 922.12 21.73 o 13 1 2 377.91 435.66 19.69 o 15 1 2 20.75 11.86 14.30 o 17 1 2 6.62 -0.56 14.46 o 19 1 2 488.86 423.76 54.19 o 21 1 2 22.53 -26.64 26.73 o 23 1 2 1.69 7.69 34.76 o -24 2 2 12.68 18.79 39.34 o -22 2 2 0.05 4.84 32.78 o -20 2 2 247.10 223.71 47.58 o -18 2 2 239.53 336.37 48.98 o -16 2 2 56.75 22.77 19.75 o -14 2 2 805.39 705.87 35.79 o -12 2 2 1313.11 1336.01 44.75 o -10 2 2 7301.36 7246.50 95.09 o -8 2 2 5999.94 5331.04 83.53 o -6 2 2 2049.51 2407.89 67.86 o -4 2 2 578.37 481.60 18.08 o -2 2 2 2585.11 2869.55 27.67 o 0 2 2 1899.71 1767.20 53.33 o 2 2 2 21073.73 21225.61 109.42 o 4 2 2 1439.01 1340.63 23.48 o 6 2 2 0.37 1.55 6.57 o 8 2 2 176.38 148.75 13.60 o 10 2 2 139.31 192.01 16.21 o 12 2 2 1022.41 945.01 26.23 o 14 2 2 107.73 68.13 17.81 o 16 2 2 338.78 300.17 39.14 o 18 2 2 190.09 178.19 29.63 o 20 2 2 217.67 217.01 45.85 o 22 2 2 1.47 -34.78 29.85 o -23 3 2 171.77 210.98 53.51 o -21 3 2 261.12 231.46 48.76 o -19 3 2 345.08 411.52 50.28 o -17 3 2 102.79 109.51 27.87 o -15 3 2 665.26 637.08 42.98 o -13 3 2 230.27 199.33 27.82 o -11 3 2 471.49 540.02 37.43 o -9 3 2 4107.88 4642.00 109.90 o -7 3 2 341.83 351.57 31.35 o -5 3 2 390.16 413.79 14.47 o -3 3 2 4032.65 4126.35 114.54 o -1 3 2 138.52 143.17 16.68 o 1 3 2 0.92 -0.15 6.31 o 3 3 2 4169.83 4380.84 49.78 o 5 3 2 25.15 39.14 9.30 o 7 3 2 1928.08 2014.26 33.83 o 9 3 2 0.00 -4.05 7.82 o 11 3 2 1.37 -15.68 11.88 o 13 3 2 35.02 16.46 14.19 o 15 3 2 198.05 215.90 26.96 o 17 3 2 264.44 234.36 30.31 o 19 3 2 257.93 281.62 47.44 o 21 3 2 13.20 -9.62 30.02 o 23 3 2 12.53 11.51 39.39 o -22 4 2 0.44 -4.16 33.32 o -20 4 2 16.91 -3.70 26.56 o -18 4 2 8.30 6.48 23.80 o -16 4 2 163.33 185.16 32.95 o -14 4 2 174.09 173.67 28.90 o -12 4 2 1.77 -6.56 15.12 o -10 4 2 1259.21 1199.12 43.33 o -8 4 2 2018.77 2068.64 37.35 o -6 4 2 992.28 985.81 20.14 o -4 4 2 667.92 715.85 22.06 o -2 4 2 2120.17 2293.51 49.32 o 0 4 2 3656.14 3759.38 105.49 o 2 4 2 39.49 2.78 8.50 o 4 4 2 953.16 967.57 36.43 o 6 4 2 1800.43 1653.45 33.34 o 8 4 2 20.04 3.27 9.23 o 10 4 2 122.77 100.44 18.88 o 12 4 2 79.49 125.16 21.94 o 14 4 2 3.01 -0.31 16.43 o 16 4 2 157.64 141.04 25.40 o 18 4 2 1.30 -26.39 17.59 o 20 4 2 214.77 186.36 32.01 o 22 4 2 4.41 -4.07 36.68 o -21 5 2 269.58 307.46 47.95 o -19 5 2 239.50 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