#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016937.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_2016937_Fobs loop_ _publ_author_name 'Trilleras, Jorge' 'Quiroga, Jairo' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; 2-Amino-4-chloro-5-formyl-6-[methyl(2-methylphenyl)amino]pyrimidine and 2-amino-4-chloro-5-formyl-6-[(2-methoxyphenyl)methylamino]pyrimidine are isostructural and form hydrogen-bonded sheets of R~2~^2^(8) and R~6~^6^(32) rings ; _journal_coeditor_code SK3279 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o11 _journal_page_last o14 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.130 _cell_angle_gamma 90.000 _cell_length_a 11.3010 _cell_length_b 8.6420 _cell_length_c 14.5680 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sk3279IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' JTC-152' _shelx_refln_list_code 4 _shelx_F_calc_maximum 187.85 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 226.28 188.63 9.45 o 6 0 0 9.19 1.45 5.88 o 8 0 0 415.09 366.68 17.09 o 10 0 0 4044.35 4257.64 192.90 o 12 0 0 10.27 -9.26 15.14 o 3 1 0 1213.62 1214.96 35.73 o 4 1 0 2528.68 2172.09 69.47 o 5 1 0 465.46 455.99 13.75 o 6 1 0 848.31 809.68 23.99 o 7 1 0 19.81 26.24 6.35 o 8 1 0 644.15 649.92 19.31 o 9 1 0 10.77 25.87 7.14 o 10 1 0 105.69 100.42 9.46 o 11 1 0 508.97 529.12 25.95 o 12 1 0 167.81 172.52 18.87 o 13 1 0 43.86 95.66 33.85 o 1 2 0 7.02 7.65 4.65 o 2 2 0 237.71 241.59 11.66 o 3 2 0 1224.48 1027.14 42.93 o 4 2 0 389.44 573.12 21.44 o 5 2 0 30.27 65.55 13.04 o 6 2 0 327.43 481.34 41.48 o 7 2 0 24.18 51.78 8.03 o 8 2 0 177.33 163.32 8.95 o 9 2 0 135.49 133.62 10.52 o 10 2 0 916.23 894.79 29.69 o 11 2 0 19.44 27.54 8.32 o 12 2 0 172.65 146.51 16.27 o 13 2 0 54.22 35.20 20.67 o 1 3 0 39.46 38.16 10.96 o 2 3 0 28.24 32.10 8.35 o 3 3 0 376.78 251.49 16.53 o 4 3 0 2817.16 3153.28 130.82 o 5 3 0 4628.54 4859.07 201.66 o 6 3 0 697.16 937.15 61.44 o 7 3 0 64.89 96.66 7.51 o 8 3 0 9.09 19.09 8.49 o 9 3 0 11.93 8.29 6.30 o 10 3 0 6.59 1.46 7.72 o 11 3 0 36.81 47.85 13.81 o 12 3 0 51.56 46.09 16.44 o 13 3 0 3.22 3.99 17.57 o 0 4 0 2387.85 2911.35 148.63 o 1 4 0 3510.07 3716.16 123.98 o 2 4 0 1853.17 1972.04 69.41 o 3 4 0 113.45 95.72 10.74 o 4 4 0 65.08 73.31 11.80 o 5 4 0 74.84 80.29 10.07 o 6 4 0 172.45 189.23 14.76 o 7 4 0 41.77 64.72 13.68 o 8 4 0 4.03 7.02 11.72 o 9 4 0 967.26 961.86 47.41 o 10 4 0 267.83 252.50 27.01 o 11 4 0 659.80 731.23 47.32 o 12 4 0 3.49 14.31 23.18 o 1 5 0 311.15 354.94 15.38 o 2 5 0 474.70 522.75 19.42 o 3 5 0 881.98 902.01 39.83 o 4 5 0 873.11 866.08 40.76 o 5 5 0 556.13 551.49 25.23 o 6 5 0 17.67 17.77 10.90 o 7 5 0 867.41 998.62 47.01 o 8 5 0 27.36 9.05 10.35 o 9 5 0 20.36 52.65 12.28 o 10 5 0 79.36 109.41 21.74 o 11 5 0 63.75 14.34 26.86 o 12 5 0 2.64 -10.08 35.65 o 0 6 0 224.11 297.44 76.69 o 1 6 0 887.79 852.18 27.69 o 2 6 0 0.47 12.22 8.19 o 3 6 0 6.98 14.18 12.77 o 4 6 0 5.16 -4.26 12.46 o 5 6 0 0.17 -17.16 19.27 o 6 6 0 19.35 4.55 13.65 o 7 6 0 17.06 8.59 12.69 o 8 6 0 73.28 59.37 14.25 o 9 6 0 9.56 13.68 13.95 o 10 6 0 70.10 23.08 34.66 o 11 6 0 125.02 33.59 25.77 o 1 7 0 19.65 14.10 8.18 o 2 7 0 137.88 132.05 10.32 o 3 7 0 2292.91 2302.42 94.36 o 4 7 0 2610.75 2743.64 102.65 o 5 7 0 87.68 94.83 15.49 o 6 7 0 1744.35 1914.97 79.84 o 7 7 0 596.60 589.78 27.57 o 8 7 0 1.85 2.61 16.87 o 9 7 0 33.15 -16.81 15.88 o 10 7 0 133.58 157.70 33.04 o 0 8 0 472.87 432.90 24.03 o 1 8 0 26.86 13.00 10.48 o 2 8 0 1046.72 1004.14 37.36 o 3 8 0 2.90 10.75 11.69 o 4 8 0 98.61 108.53 19.24 o 5 8 0 203.69 206.98 18.21 o 6 8 0 41.31 63.58 24.42 o 7 8 0 20.50 -19.15 32.80 o 8 8 0 207.27 202.03 33.12 o 9 8 0 78.89 47.79 32.17 o 1 9 0 26.44 22.19 12.48 o 2 9 0 140.79 100.60 21.86 o 3 9 0 37.19 43.29 26.75 o 4 9 0 50.28 47.41 17.22 o 5 9 0 13.49 7.10 16.61 o 6 9 0 127.57 138.80 23.05 o 7 9 0 25.92 49.72 21.67 o 8 9 0 44.76 44.46 26.12 o 0 10 0 47.73 15.21 20.20 o 1 10 0 6.91 42.41 22.18 o 2 10 0 66.03 66.65 15.09 o 3 10 0 117.42 127.74 34.40 o 4 10 0 0.48 15.73 19.49 o 5 10 0 23.12 9.11 22.30 o 6 10 0 14.17 9.23 21.45 o 1 11 0 1.80 -28.77 23.46 o 2 11 0 144.40 140.52 33.38 o -13 0 1 0.69 -4.45 30.70 o -11 0 1 715.73 690.39 40.21 o -9 0 1 11.57 10.34 8.66 o -7 0 1 1178.92 989.54 37.42 o -5 0 1 506.91 478.91 19.46 o -3 0 1 189.95 258.25 10.57 o 3 0 1 5175.42 4239.30 176.09 o 5 0 1 47.62 12.34 21.16 o 7 0 1 218.86 233.33 14.50 o 9 0 1 48.54 57.90 13.40 o 11 0 1 685.21 736.40 46.04 o 13 0 1 69.23 -17.85 35.37 o -13 1 1 0.12 -30.75 21.95 o -12 1 1 102.11 101.28 23.33 o -11 1 1 277.25 262.92 13.82 o -10 1 1 258.26 216.07 14.71 o -9 1 1 293.17 300.60 12.16 o -8 1 1 0.19 11.70 6.85 o -7 1 1 49.05 37.37 5.66 o -6 1 1 628.80 627.43 19.22 o -5 1 1 76.63 60.93 4.87 o -4 1 1 160.87 167.97 6.11 o -3 1 1 259.43 289.76 10.17 o 2 1 1 22.60 28.91 4.60 o 3 1 1 38.66 34.85 4.52 o 4 1 1 1370.92 1136.62 42.79 o 5 1 1 740.31 617.53 20.65 o 6 1 1 630.19 632.99 19.26 o 7 1 1 1127.08 1059.60 34.12 o 8 1 1 269.62 247.48 10.87 o 9 1 1 121.57 107.25 13.35 o 10 1 1 374.65 358.60 21.23 o 11 1 1 6.97 10.17 19.09 o 12 1 1 11.03 -17.01 13.86 o 13 1 1 1.97 2.93 33.27 o -13 2 1 36.92 37.77 24.31 o -12 2 1 59.96 77.24 14.52 o -11 2 1 143.11 136.01 9.27 o -10 2 1 8.19 4.84 6.81 o -9 2 1 340.91 326.01 12.07 o -8 2 1 49.12 80.55 12.52 o -7 2 1 454.12 498.37 19.61 o -6 2 1 924.64 1061.65 43.06 o -5 2 1 3185.49 4829.83 209.34 o -4 2 1 583.31 660.20 21.49 o -3 2 1 1844.59 1949.02 114.74 o -2 2 1 2329.84 2428.50 84.74 o -1 2 1 1358.08 1385.55 48.25 o 1 2 1 186.93 148.48 13.03 o 2 2 1 2707.99 2413.08 109.21 o 3 2 1 608.59 545.67 21.28 o 4 2 1 1427.74 1413.51 59.33 o 5 2 1 295.98 338.35 20.90 o 6 2 1 220.80 217.92 10.71 o 7 2 1 78.39 80.60 7.18 o 8 2 1 11.66 17.73 8.19 o 9 2 1 328.40 323.78 13.53 o 10 2 1 5.62 3.51 11.48 o 11 2 1 267.60 260.40 15.16 o 12 2 1 94.93 107.62 17.89 o 13 2 1 120.34 143.27 33.56 o -13 3 1 1.78 25.50 17.97 o -12 3 1 13.80 30.94 13.37 o -11 3 1 30.88 7.88 12.62 o -10 3 1 3.66 1.30 7.33 o -9 3 1 11.82 7.10 9.57 o -8 3 1 6.27 19.75 8.35 o -7 3 1 17.55 24.79 5.61 o -6 3 1 1340.78 1466.67 61.64 o -5 3 1 286.30 231.06 14.02 o -4 3 1 540.73 503.53 24.26 o -3 3 1 332.49 286.53 14.67 o -2 3 1 4158.42 4341.35 150.24 o -1 3 1 3797.57 3711.59 172.79 o 0 3 1 3082.38 3260.99 100.81 o 1 3 1 234.06 196.50 8.55 o 2 3 1 129.67 107.67 10.39 o 3 3 1 45.26 75.35 9.75 o 4 3 1 1286.23 1585.64 107.10 o 5 3 1 45.39 21.20 7.41 o 6 3 1 57.47 114.41 10.21 o 7 3 1 127.23 180.15 9.03 o 8 3 1 22.52 39.45 6.52 o 9 3 1 415.34 419.51 18.17 o 10 3 1 226.38 251.92 11.80 o 11 3 1 21.42 22.77 11.25 o 12 3 1 21.20 9.59 14.41 o -12 4 1 166.64 149.70 28.01 o -11 4 1 10.67 -24.00 16.00 o -10 4 1 507.56 464.88 29.77 o -9 4 1 144.64 139.61 14.57 o -8 4 1 542.67 528.62 32.32 o -7 4 1 88.52 109.75 13.81 o -6 4 1 485.79 436.45 21.45 o -5 4 1 207.46 209.85 14.03 o -4 4 1 242.16 220.55 14.00 o -3 4 1 3.10 8.03 12.80 o -2 4 1 103.37 103.81 7.61 o -1 4 1 245.62 240.10 11.46 o 0 4 1 25.97 19.40 6.81 o 1 4 1 2297.36 2487.77 86.28 o 2 4 1 17.54 17.67 103.05 o 3 4 1 22.00 37.19 12.92 o 4 4 1 911.50 873.99 37.75 o 5 4 1 213.87 195.03 13.62 o 6 4 1 318.80 343.35 18.99 o 7 4 1 14.10 39.59 9.58 o 8 4 1 47.03 53.12 11.79 o 9 4 1 1.13 1.70 10.41 o 10 4 1 54.82 96.13 12.37 o 11 4 1 2.43 -1.84 11.17 o 12 4 1 70.00 120.47 30.27 o -12 5 1 76.40 53.02 36.58 o -11 5 1 24.78 27.47 19.12 o -10 5 1 271.36 197.93 22.91 o -9 5 1 389.61 365.62 20.11 o -8 5 1 415.82 403.99 20.38 o -7 5 1 111.00 131.25 14.55 o -6 5 1 322.40 307.02 18.66 o -5 5 1 10.74 10.76 10.51 o -4 5 1 462.78 462.71 22.27 o -3 5 1 24.59 59.83 22.63 o -2 5 1 250.24 248.94 13.30 o -1 5 1 55.71 95.51 8.39 o 0 5 1 503.93 539.83 23.33 o 1 5 1 881.47 1053.51 32.76 o 2 5 1 179.45 199.34 14.38 o 3 5 1 177.93 188.51 18.62 o 4 5 1 61.71 64.06 16.63 o 5 5 1 55.31 74.63 16.37 o 6 5 1 454.26 441.76 23.20 o 7 5 1 15.14 -18.41 12.27 o 8 5 1 598.32 583.18 30.07 o 9 5 1 244.33 275.16 23.99 o 10 5 1 101.20 83.73 18.08 o 11 5 1 19.44 56.62 32.26 o -11 6 1 4.64 10.37 20.33 o -10 6 1 0.26 8.97 17.70 o -9 6 1 53.10 34.31 14.90 o -8 6 1 450.13 374.49 24.18 o -7 6 1 16.21 -7.22 11.44 o -6 6 1 125.56 132.47 17.93 o -5 6 1 29.01 47.74 17.26 o -4 6 1 88.89 91.81 18.92 o -3 6 1 0.11 19.32 20.12 o -2 6 1 87.71 83.10 8.15 o -1 6 1 25.09 28.09 18.57 o 0 6 1 1818.68 1799.38 54.66 o 1 6 1 175.37 162.44 9.84 o 2 6 1 2619.09 2650.05 102.04 o 3 6 1 69.49 72.53 13.92 o 4 6 1 354.47 375.41 25.29 o 5 6 1 126.32 135.07 17.60 o 6 6 1 0.62 -12.61 11.28 o 7 6 1 0.10 13.91 15.05 o 8 6 1 10.85 15.31 12.22 o 9 6 1 79.79 123.56 21.66 o 10 6 1 100.95 106.27 19.91 o 11 6 1 30.04 1.14 33.04 o -10 7 1 0.03 -15.06 21.97 o -9 7 1 43.98 26.46 15.09 o -8 7 1 291.06 291.70 24.27 o -7 7 1 84.64 107.43 13.96 o -6 7 1 87.19 114.58 18.94 o -5 7 1 15.78 -14.47 15.64 o -4 7 1 1016.06 1073.73 62.60 o -3 7 1 319.86 326.84 14.07 o -2 7 1 17.16 19.29 9.71 o -1 7 1 200.44 207.11 11.03 o 0 7 1 8.13 8.57 9.85 o 1 7 1 3.28 20.49 8.89 o 2 7 1 302.33 294.39 17.88 o 3 7 1 19.22 12.56 16.72 o 4 7 1 37.53 31.22 16.55 o 5 7 1 136.76 111.64 14.32 o 6 7 1 708.35 742.64 34.32 o 7 7 1 18.40 8.38 13.45 o 8 7 1 1.21 1.16 14.85 o 9 7 1 285.47 317.26 25.05 o 10 7 1 0.21 51.00 21.28 o -9 8 1 38.51 32.62 56.10 o -8 8 1 174.55 176.28 24.07 o -7 8 1 34.66 37.63 15.33 o -6 8 1 80.44 126.50 19.69 o -5 8 1 107.87 123.24 15.71 o -4 8 1 46.61 44.55 13.48 o -3 8 1 183.75 152.03 8.93 o -2 8 1 0.03 5.62 9.96 o -1 8 1 25.82 30.12 8.66 o 0 8 1 514.61 423.64 18.04 o 1 8 1 136.24 138.55 12.13 o 2 8 1 138.08 135.85 16.75 o 3 8 1 157.53 164.70 20.17 o 4 8 1 74.88 99.41 16.19 o 5 8 1 40.00 75.01 25.71 o 6 8 1 2.88 -6.19 17.57 o 7 8 1 21.12 5.25 30.96 o 8 8 1 3.82 -7.96 21.03 o 9 8 1 2.07 -3.31 20.78 o -8 9 1 17.25 25.82 23.16 o -7 9 1 10.56 -8.54 21.63 o -6 9 1 6.65 7.14 19.45 o -5 9 1 292.29 290.34 23.63 o -4 9 1 219.86 232.22 20.80 o -3 9 1 725.57 741.52 37.48 o -2 9 1 0.92 9.99 11.05 o -1 9 1 122.17 128.72 11.13 o 0 9 1 0.59 5.47 11.41 o 1 9 1 3.29 7.54 8.67 o 2 9 1 26.43 28.64 13.48 o 3 9 1 51.24 24.70 17.19 o 4 9 1 24.42 24.88 18.59 o 5 9 1 296.82 341.36 25.48 o 6 9 1 20.28 -4.67 19.04 o 7 9 1 100.13 107.85 25.30 o -6 10 1 1.74 -1.79 24.60 o -5 10 1 32.38 -12.45 23.24 o -4 10 1 33.43 25.53 22.08 o -3 10 1 0.01 23.29 20.71 o -2 10 1 21.74 16.15 24.78 o -1 10 1 38.07 23.63 17.49 o 0 10 1 1.59 -3.26 20.49 o 1 10 1 227.18 210.29 21.59 o 2 10 1 155.66 158.83 26.76 o 3 10 1 216.06 214.54 28.39 o 4 10 1 71.78 40.94 38.49 o 5 10 1 116.07 161.51 32.65 o -1 11 1 1.95 35.98 16.56 o 0 11 1 109.33 72.99 29.26 o 1 11 1 0.99 13.13 16.33 o 2 11 1 33.99 41.35 33.27 o -14 0 2 43.32 106.38 38.45 o -12 0 2 361.54 303.87 17.99 o -10 0 2 120.24 99.57 10.23 o -8 0 2 168.74 161.60 11.64 o -6 0 2 1334.89 1324.73 62.65 o -4 0 2 659.89 601.18 21.91 o 2 0 2 916.23 885.28 36.90 o 4 0 2 2671.04 2747.66 111.65 o 6 0 2 55.00 45.55 10.43 o 8 0 2 142.91 90.05 24.64 o 10 0 2 248.73 238.82 27.92 o 12 0 2 101.18 158.32 37.19 o -14 1 2 5.89 35.48 40.81 o -13 1 2 43.91 56.97 39.69 o -12 1 2 729.67 692.41 26.17 o -11 1 2 82.32 92.47 12.40 o -10 1 2 1312.90 1231.78 35.00 o -9 1 2 308.13 295.01 10.95 o -8 1 2 878.73 815.87 23.27 o -7 1 2 373.74 332.68 10.45 o -6 1 2 86.80 95.20 5.39 o -5 1 2 939.05 976.23 22.53 o -4 1 2 218.98 202.02 7.66 o -3 1 2 6159.35 7007.12 199.95 o 2 1 2 945.35 874.48 28.88 o 3 1 2 151.41 143.14 7.00 o 4 1 2 325.48 344.36 15.97 o 5 1 2 588.60 674.07 27.58 o 6 1 2 1.37 1.26 7.54 o 7 1 2 229.81 232.38 13.26 o 8 1 2 2861.24 2750.32 82.09 o 9 1 2 981.77 944.10 30.96 o 10 1 2 519.17 536.73 24.17 o 11 1 2 255.28 292.14 17.16 o 12 1 2 75.79 146.23 20.77 o 13 1 2 35.81 84.46 64.18 o -13 2 2 16.72 24.42 18.33 o -12 2 2 6.02 17.32 11.40 o -11 2 2 8.50 11.25 8.97 o -10 2 2 321.99 327.69 13.46 o -9 2 2 339.11 350.05 12.83 o -8 2 2 706.60 736.95 21.15 o -7 2 2 2220.47 2410.02 64.75 o -6 2 2 2321.38 2387.31 76.98 o -5 2 2 72.53 67.82 5.63 o -4 2 2 2151.06 2167.80 69.50 o -3 2 2 320.65 295.16 10.10 o -2 2 2 679.95 775.93 26.42 o -1 2 2 1688.64 1580.16 44.25 o 0 2 2 68.37 92.93 5.35 o 1 2 2 5689.37 5448.56 157.95 o 2 2 2 54.05 42.58 6.52 o 3 2 2 4777.91 4596.63 256.97 o 4 2 2 2927.36 2737.87 127.30 o 5 2 2 146.29 151.73 10.40 o 6 2 2 2955.99 2702.75 92.60 o 7 2 2 63.29 38.25 7.33 o 8 2 2 96.66 96.16 9.76 o 9 2 2 127.34 147.18 11.68 o 10 2 2 101.21 87.62 10.59 o 11 2 2 10.42 -17.90 13.79 o 12 2 2 54.36 61.75 14.85 o -13 3 2 50.81 8.49 25.12 o -12 3 2 13.36 1.60 11.51 o -11 3 2 177.78 178.70 10.93 o -10 3 2 5.46 11.25 11.53 o -9 3 2 0.03 3.31 7.84 o -8 3 2 9.03 5.71 5.68 o -7 3 2 8.51 1.15 6.53 o -6 3 2 415.28 409.68 17.68 o -5 3 2 2.05 5.76 7.61 o -4 3 2 3.04 12.13 7.94 o -3 3 2 305.45 272.40 10.96 o -2 3 2 1038.38 984.64 44.90 o -1 3 2 8707.48 8918.69 248.12 o 0 3 2 2425.16 2460.22 72.29 o 1 3 2 419.53 426.48 16.12 o 2 3 2 1235.81 1214.52 44.34 o 3 3 2 70.76 57.27 5.69 o 4 3 2 0.29 6.14 7.77 o 5 3 2 399.35 336.84 12.96 o 6 3 2 43.80 57.21 10.08 o 7 3 2 184.20 177.28 10.94 o 8 3 2 30.91 29.68 6.38 o 9 3 2 422.57 426.86 17.12 o 10 3 2 19.03 37.06 11.59 o 11 3 2 21.94 65.20 24.43 o 12 3 2 9.81 11.32 16.30 o -13 4 2 1.29 29.16 47.58 o -12 4 2 0.39 -4.69 21.88 o -11 4 2 0.10 23.62 17.57 o -10 4 2 35.10 26.77 14.99 o -9 4 2 9.59 12.75 10.13 o -8 4 2 77.80 85.27 13.33 o -7 4 2 148.22 123.60 12.25 o -6 4 2 86.48 81.86 12.28 o -5 4 2 127.48 119.11 12.94 o -4 4 2 67.22 69.14 14.20 o -3 4 2 410.27 416.40 15.16 o -2 4 2 324.68 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