#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012827.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_2012827_Fobs loop_ _publ_author_name 'Low, John N.' 'Glidewell, Christopher' 'Quesada, Antonio' 'Nogueras, Manuel' 'S\'anchez, Adolfo' _publ_section_title ; Ethyl N-(2-benzylamino-6-benzyloxy-5-nitrosopyrimidin-4-yl)glycinate: sheets built from a three-centre N---H···(N,O), and two-centre C---H···O and C---H···\p(arene) hydrogen bonds ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o425 _journal_page_last o427 _journal_volume 58 _journal_year 2002 _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 97.586 _cell_angle_gamma 90.000 _cell_length_a 15.2278 _cell_length_b 15.8992 _cell_length_c 8.5558 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file na1576Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1017 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.48 _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 3 0 0 12437.98 11113.63 336.74 o 4 0 0 1313.14 1292.60 47.72 o 5 0 0 911.85 716.47 95.67 o 6 0 0 12.74 -23.98 23.98 o 7 0 0 17.23 23.98 23.98 o 8 0 0 1116.30 1258.55 51.94 o 9 0 0 0.03 83.02 26.86 o 10 0 0 523.97 466.70 35.02 o 11 0 0 17.08 12.11 48.67 o 12 0 0 3020.00 3046.08 174.19 o 13 0 0 465.53 478.37 113.01 o 14 0 0 434.07 336.87 77.97 o 15 0 0 860.01 866.79 117.82 o 16 0 0 334.45 344.23 138.99 o 17 0 0 0.33 -73.83 104.41 o 2 1 0 38.99 98.28 34.75 o 3 1 0 4973.37 4458.32 98.75 o 4 1 0 137.02 279.48 27.43 o 5 1 0 1892.71 1772.01 36.88 o 6 1 0 1149.62 1178.17 32.07 o 7 1 0 647.11 686.74 32.51 o 8 1 0 329.85 312.80 25.88 o 9 1 0 27.81 24.21 24.21 o 10 1 0 700.04 754.33 39.67 o 11 1 0 152.97 158.13 34.33 o 12 1 0 478.22 482.70 40.58 o 13 1 0 325.28 277.38 44.38 o 14 1 0 52.04 57.98 37.30 o 15 1 0 655.22 612.39 83.26 o 16 1 0 78.73 98.39 75.76 o 17 1 0 42.60 -77.17 85.12 o 2 2 0 1056.89 873.15 32.05 o 3 2 0 93.94 239.73 31.82 o 4 2 0 560.22 594.69 18.48 o 5 2 0 647.16 602.96 21.86 o 6 2 0 51.54 54.75 17.21 o 7 2 0 870.27 860.97 35.70 o 8 2 0 251.68 277.01 24.00 o 9 2 0 313.61 266.70 17.12 o 10 2 0 203.75 212.61 23.47 o 11 2 0 537.34 440.49 34.24 o 12 2 0 5.94 -16.21 21.73 o 13 2 0 0.04 -33.42 33.42 o 14 2 0 147.41 164.31 61.67 o 15 2 0 918.28 943.10 82.86 o 16 2 0 932.75 835.81 108.00 o 17 2 0 96.51 150.09 85.05 o 1 3 0 2041.13 1693.05 33.74 o 2 3 0 3040.74 2731.77 53.05 o 3 3 0 2398.90 2175.35 44.27 o 4 3 0 2173.98 1976.20 45.90 o 5 3 0 272.94 240.78 17.21 o 6 3 0 697.79 655.54 23.04 o 7 3 0 1409.45 1480.90 53.46 o 8 3 0 2103.77 2339.17 80.22 o 9 3 0 648.60 566.03 61.45 o 10 3 0 15.27 19.38 69.64 o 11 3 0 52.82 36.12 34.14 o 12 3 0 61.90 54.31 30.54 o 13 3 0 293.43 349.15 43.30 o 14 3 0 10.13 -25.60 47.86 o 15 3 0 402.01 419.11 72.75 o 16 3 0 108.98 156.13 82.42 o 17 3 0 31.06 -57.23 57.23 o 0 4 0 4099.93 3910.55 106.11 o 1 4 0 293.15 390.96 18.93 o 2 4 0 278.01 311.68 28.89 o 3 4 0 10.78 -11.81 20.02 o 4 4 0 2690.71 2535.36 55.50 o 5 4 0 110.56 82.55 18.20 o 6 4 0 1493.62 1531.80 57.74 o 7 4 0 179.33 162.58 17.12 o 8 4 0 0.49 6.05 17.12 o 9 4 0 165.36 176.54 19.62 o 10 4 0 58.04 20.40 19.42 o 11 4 0 20.92 18.03 34.05 o 12 4 0 390.82 449.03 35.61 o 13 4 0 160.31 186.59 38.18 o 14 4 0 307.99 350.08 55.79 o 15 4 0 407.11 404.62 73.77 o 16 4 0 0.25 5.11 58.46 o 17 4 0 28.41 -22.86 65.73 o 1 5 0 1307.49 1183.34 26.48 o 2 5 0 11.37 -16.70 16.70 o 3 5 0 5763.41 5455.09 109.23 o 4 5 0 249.98 266.91 20.14 o 5 5 0 58.48 65.01 16.87 o 6 5 0 2616.65 2646.76 64.82 o 7 5 0 1433.63 1445.35 43.14 o 8 5 0 3425.17 3692.78 82.76 o 9 5 0 33.78 62.45 25.65 o 10 5 0 3.80 -5.28 23.03 o 11 5 0 12.42 26.40 29.86 o 12 5 0 129.20 164.08 30.93 o 13 5 0 191.86 151.09 26.00 o 14 5 0 212.56 224.56 42.58 o 15 5 0 373.62 355.35 81.26 o 16 5 0 47.25 52.23 51.49 o 17 5 0 2.28 191.26 182.06 o 0 6 0 321.08 337.74 35.48 o 1 6 0 367.34 472.95 16.83 o 2 6 0 361.50 350.17 16.53 o 3 6 0 0.29 -15.67 19.19 o 4 6 0 23.39 5.88 16.62 o 5 6 0 20.51 29.67 16.79 o 6 6 0 206.94 197.31 25.62 o 7 6 0 192.79 217.11 24.92 o 8 6 0 10.96 9.60 23.99 o 9 6 0 273.91 200.54 33.99 o 10 6 0 8.85 23.66 22.22 o 11 6 0 542.27 646.82 52.63 o 12 6 0 47.17 60.67 23.91 o 13 6 0 109.48 70.73 38.00 o 14 6 0 107.47 117.73 29.81 o 15 6 0 228.90 178.07 75.52 o 16 6 0 19.01 3.38 116.88 o 17 6 0 7.78 47.60 71.45 o 1 7 0 5899.82 5718.51 98.41 o 2 7 0 152.60 166.77 20.22 o 3 7 0 0.15 23.68 16.70 o 4 7 0 213.36 225.78 16.62 o 5 7 0 16.64 0.00 16.79 o 6 7 0 205.09 155.00 25.48 o 7 7 0 168.85 107.78 16.95 o 8 7 0 1008.08 1017.36 40.01 o 9 7 0 61.56 6.96 36.27 o 10 7 0 2.03 -11.93 33.91 o 11 7 0 65.70 105.15 25.61 o 12 7 0 158.53 114.58 32.75 o 13 7 0 839.53 871.85 58.98 o 14 7 0 0.01 -26.77 38.65 o 15 7 0 2.73 94.51 42.68 o 16 7 0 1.53 14.20 55.71 o 0 8 0 4977.02 5010.36 145.79 o 1 8 0 2540.23 2705.46 61.41 o 2 8 0 177.27 196.93 17.95 o 3 8 0 2157.24 2207.51 58.91 o 4 8 0 0.84 -16.66 16.66 o 5 8 0 130.57 71.14 23.72 o 6 8 0 780.61 778.77 36.26 o 7 8 0 59.77 93.24 29.32 o 8 8 0 204.38 153.27 21.28 o 9 8 0 171.15 141.88 48.00 o 10 8 0 168.50 128.85 29.58 o 11 8 0 440.07 479.30 59.42 o 12 8 0 114.33 42.48 33.45 o 13 8 0 4.80 19.03 55.95 o 14 8 0 5.15 70.34 44.43 o 15 8 0 108.02 113.46 75.09 o 16 8 0 22.12 110.47 170.85 o 1 9 0 350.75 344.45 21.24 o 2 9 0 1017.91 891.33 36.18 o 3 9 0 157.83 128.56 22.89 o 4 9 0 190.61 241.94 33.41 o 5 9 0 4.85 14.22 25.35 o 6 9 0 299.34 265.42 50.52 o 7 9 0 32.73 39.82 23.34 o 8 9 0 37.32 -2.08 35.15 o 9 9 0 212.33 220.10 24.80 o 10 9 0 55.19 34.87 23.32 o 11 9 0 1.00 -26.95 43.31 o 12 9 0 82.21 56.01 55.38 o 13 9 0 44.19 33.20 48.96 o 14 9 0 389.35 495.46 52.45 o 15 9 0 56.29 -61.93 61.93 o 0 10 0 1599.32 1682.88 100.66 o 1 10 0 1.59 -23.05 23.05 o 2 10 0 301.97 308.30 29.17 o 3 10 0 241.20 219.87 33.49 o 4 10 0 20.35 68.45 28.54 o 5 10 0 47.10 30.14 22.91 o 6 10 0 441.87 387.04 37.91 o 7 10 0 834.92 784.86 47.14 o 8 10 0 173.91 237.80 35.23 o 9 10 0 1581.31 1553.82 74.18 o 10 10 0 648.85 571.26 43.37 o 11 10 0 372.24 373.73 50.58 o 12 10 0 39.92 57.35 56.15 o 13 10 0 50.43 64.28 75.86 o 14 10 0 115.50 122.53 57.90 o 15 10 0 36.92 32.73 129.87 o 1 11 0 406.98 451.67 33.66 o 2 11 0 10.88 -14.60 19.79 o 3 11 0 634.65 646.90 52.38 o 4 11 0 415.67 408.51 37.22 o 5 11 0 5.76 -21.69 23.02 o 6 11 0 222.79 153.43 23.09 o 7 11 0 464.08 536.30 39.70 o 8 11 0 0.25 -30.00 33.91 o 9 11 0 8.78 2.32 40.04 o 10 11 0 540.15 598.92 52.58 o 11 11 0 7.25 -36.05 48.07 o 12 11 0 0.77 -44.82 76.16 o 13 11 0 20.79 65.04 45.82 o 14 11 0 11.68 -22.54 53.34 o 0 12 0 70.07 35.61 23.74 o 1 12 0 110.92 102.76 18.70 o 2 12 0 80.33 0.03 44.20 o 3 12 0 896.47 842.84 46.67 o 4 12 0 1083.94 1006.38 51.57 o 5 12 0 0.19 -0.06 27.37 o 6 12 0 159.80 135.27 29.41 o 7 12 0 1831.41 1851.00 84.71 o 8 12 0 101.63 103.70 42.76 o 9 12 0 1527.64 1651.46 130.25 o 10 12 0 137.00 193.05 69.63 o 11 12 0 0.52 -48.23 72.29 o 12 12 0 13.92 91.83 83.47 o 13 12 0 72.32 151.41 111.70 o 1 13 0 1.62 51.73 23.03 o 2 13 0 1.00 -17.19 22.91 o 3 13 0 49.79 60.19 36.06 o 4 13 0 165.68 118.28 41.00 o 5 13 0 360.75 293.56 37.65 o 6 13 0 765.56 820.60 51.84 o 7 13 0 249.05 261.74 52.06 o 8 13 0 85.49 40.48 49.74 o 9 13 0 19.11 84.33 72.28 o 10 13 0 64.84 24.21 72.40 o 11 13 0 6.58 -72.41 104.51 o 12 13 0 0.01 38.16 90.67 o 13 13 0 45.00 -17.04 65.83 o 0 14 0 14.45 73.38 51.17 o 1 14 0 107.43 117.47 37.63 o 2 14 0 105.12 23.58 46.95 o 3 14 0 1.31 -34.64 34.64 o 4 14 0 352.87 321.95 47.83 o 5 14 0 0.00 58.34 46.68 o 6 14 0 47.44 47.51 43.96 o 7 14 0 6.00 -56.04 56.04 o 8 14 0 234.82 172.60 56.43 o 9 14 0 1.86 -17.16 81.66 o 10 14 0 9.48 24.10 104.89 o 11 14 0 536.62 747.46 131.55 o 12 14 0 15.74 93.75 106.68 o 1 15 0 151.14 108.26 37.63 o 2 15 0 97.05 27.43 44.37 o 3 15 0 782.19 882.99 68.44 o 4 15 0 18.81 -47.85 47.85 o 5 15 0 55.53 25.54 54.69 o 6 15 0 5.93 110.21 109.51 o 7 15 0 1.86 0.00 71.57 o 8 15 0 54.95 -5.60 65.67 o 9 15 0 0.01 41.27 102.72 o 10 15 0 164.38 109.85 92.00 o 0 16 0 194.45 260.42 118.46 o 1 16 0 323.84 323.50 70.98 o 2 16 0 196.39 273.58 53.37 o 3 16 0 5.67 146.53 62.38 o 4 16 0 26.32 -14.21 55.75 o 5 16 0 26.64 -26.37 62.09 o 6 16 0 11.99 -3.37 80.66 o 7 16 0 4.41 23.89 68.60 o 8 16 0 14.53 109.47 81.18 o 9 16 0 8.08 12.06 96.26 o 1 17 0 285.52 215.96 80.17 o 2 17 0 338.26 245.71 63.44 o 3 17 0 21.77 -75.04 75.04 o 4 17 0 10.70 -80.03 86.49 o 5 17 0 5.55 -23.67 68.46 o 6 17 0 57.35 139.44 75.61 o 7 17 0 2.41 -39.32 90.82 o 0 18 0 548.44 495.45 166.86 o 1 18 0 59.95 125.97 81.83 o 2 18 0 25.24 177.59 64.52 o 3 18 0 22.34 216.98 108.76 o 4 18 0 9.07 28.41 75.09 o 5 18 0 22.20 19.04 105.09 o -18 1 1 81.93 124.49 115.29 o -17 1 1 9.43 -123.11 123.11 o -16 1 1 177.42 156.36 52.85 o -15 1 1 417.29 409.69 58.25 o -14 1 1 190.07 214.02 42.79 o -13 1 1 15.26 18.81 24.81 o -12 1 1 149.95 229.15 29.50 o -11 1 1 21.96 38.64 27.77 o -10 1 1 1.77 48.31 21.59 o -9 1 1 456.64 446.48 19.73 o -8 1 1 1065.88 1092.76 38.79 o -7 1 1 251.47 273.33 18.86 o -6 1 1 1999.43 2052.49 47.04 o -5 1 1 127.94 106.88 16.03 o -4 1 1 1106.00 1081.62 41.25 o -3 1 1 9.79 117.27 15.97 o -2 1 1 694.33 638.57 19.75 o 1 1 1 1022.23 923.00 29.61 o 2 1 1 168.51 182.17 15.09 o 3 1 1 1336.25 1291.33 36.45 o 4 1 1 4340.05 4365.97 105.02 o 5 1 1 306.97 295.81 15.04 o 6 1 1 52.73 54.31 17.04 o 7 1 1 990.68 1096.59 37.56 o 8 1 1 42.12 63.18 20.58 o 9 1 1 3.16 16.14 21.66 o 10 1 1 108.73 138.91 42.13 o 11 1 1 149.52 187.14 29.44 o 12 1 1 1402.88 1427.20 67.85 o 13 1 1 367.30 421.37 44.88 o 14 1 1 180.74 37.92 46.40 o 15 1 1 326.86 513.20 83.19 o 16 1 1 29.49 -6.18 70.37 o 17 1 1 33.22 49.28 83.58 o -18 2 1 103.47 383.62 114.85 o -17 2 1 2.53 -33.79 89.71 o -16 2 1 1.24 137.38 85.25 o -15 2 1 20.50 97.51 46.90 o -14 2 1 160.47 45.09 39.29 o -13 2 1 807.78 906.61 77.86 o -12 2 1 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-13 4 1 520.27 518.30 34.75 o -12 4 1 141.62 150.55 38.65 o -11 4 1 1598.67 1600.67 69.31 o -10 4 1 54.80 33.90 17.32 o -9 4 1 620.58 763.19 53.65 o -8 4 1 1.18 -21.20 21.20 o -7 4 1 34.07 45.12 19.00 o -6 4 1 3819.82 3967.96 95.12 o -5 4 1 3541.53 3394.72 80.78 o -4 4 1 10.45 0.07 18.00 o -3 4 1 7.65 -11.75 16.62 o -2 4 1 2014.93 1811.51 41.52 o -1 4 1 11518.39 9469.71 145.65 o 0 4 1 57.31 106.40 19.97 o 1 4 1 18397.26 15650.30 269.47 o 2 4 1 118.34 70.60 16.58 o 3 4 1 739.73 616.17 18.99 o 4 4 1 1067.07 1013.37 26.72 o 5 4 1 1462.09 1355.16 40.39 o 6 4 1 64.93 66.41 20.53 o 7 4 1 1103.61 1060.73 36.85 o 8 4 1 207.85 189.11 33.62 o 9 4 1 478.84 458.69 22.52 o 10 4 1 768.28 819.04 36.82 o 11 4 1 3.08 0.17 36.31 o 12 4 1 128.62 114.58 26.72 o 13 4 1 5.18 10.69 30.55 o 14 4 1 818.82 627.95 71.15 o 15 4 1 23.92 44.75 81.77 o 16 4 1 77.40 139.51 92.11 o 17 4 1 277.63 319.38 78.94 o -17 5 1 20.83 -73.59 106.76 o -16 5 1 3.27 -69.28 69.28 o -15 5 1 270.63 242.25 65.43 o -14 5 1 116.32 62.29 60.53 o -13 5 1 1096.12 950.65 60.02 o -12 5 1 544.11 561.60 47.65 o -11 5 1 225.42 212.61 24.09 o -10 5 1 54.14 73.35 20.77 o -9 5 1 744.47 782.60 38.36 o -8 5 1 1255.93 1205.15 37.32 o -7 5 1 632.16 595.62 24.21 o -6 5 1 346.55 349.29 23.93 o -5 5 1 1.84 -11.93 16.87 o -4 5 1 134.37 151.88 18.84 o -3 5 1 1779.50 1622.35 40.99 o -2 5 1 830.71 699.50 22.82 o -1 5 1 129.27 95.53 16.87 o 0 5 1 3369.92 3103.94 64.81 o 1 5 1 6003.40 5326.94 91.07 o 2 5 1 556.07 462.98 25.06 o 3 5 1 5200.48 5141.95 96.96 o 4 5 1 785.03 785.13 28.66 o 5 5 1 727.51 737.86 39.12 o 6 5 1 25.03 41.17 18.12 o 7 5 1 1128.25 1292.17 43.27 o 8 5 1 26.66 23.98 17.00 o 9 5 1 308.65 293.42 34.14 o 10 5 1 526.51 543.59 28.71 o 11 5 1 165.06 147.99 38.66 o 12 5 1 53.78 33.06 40.38 o 13 5 1 191.16 127.64 29.64 o 14 5 1 32.77 79.59 38.99 o 15 5 1 0.11 -89.44 89.44 o 16 5 1 20.69 -2.83 65.28 o 17 5 1 50.01 32.07 83.32 o -17 6 1 56.38 68.29 83.63 o -16 6 1 0.05 -56.02 56.02 o -15 6 1 241.50 282.08 75.57 o -14 6 1 65.26 60.32 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