#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014982.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_2014982_Fobs loop_ _publ_author_name 'Camerman, Arthur' 'Hempel, Andrew' 'Mastropaolo, Donald' 'Camerman, Norman' _publ_section_title ; 2-Acetamido-N-benzyl-2-(methoxyamino)acetamides: functionalized amino acid anticonvulsants ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o417 _journal_page_last o419 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.840 _cell_angle_beta 80.660 _cell_angle_gamma 80.280 _cell_length_a 4.8590 _cell_length_b 10.5870 _cell_length_c 14.1680 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 1.0908 _[local]_cod_data_source_file fg18433Nsup3.hkl _[local]_cod_data_source_block 3N #BEGIN Tags that were not found in dictionaries: _shelx_title ' *** COMPOUND 3N (P one bar) Z=2 VP1 C13H19N3O3 ***' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.40 _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' 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 1 0 0 491.26 416.95 19.79 o 2 0 0 27.21 52.34 5.26 o 3 0 0 21.53 17.65 6.31 o 4 0 0 63.49 90.66 9.97 o -4 1 0 53.45 45.17 9.05 o -3 1 0 6.00 0.00 14358.53 o -2 1 0 153.11 154.48 9.27 o -1 1 0 332.93 425.11 20.38 o 0 1 0 33.00 68.04 2.77 o 1 1 0 608.76 577.88 27.02 o 2 1 0 250.89 216.00 11.54 o 3 1 0 488.58 495.54 25.24 o 4 1 0 32.92 38.05 8.67 o -4 2 0 21.85 21.68 8.53 o -3 2 0 94.51 90.29 9.02 o -2 2 0 20.15 12.34 5.14 o -1 2 0 336.19 380.77 18.53 o 0 2 0 1853.95 1895.39 61.73 o 1 2 0 10.13 20.05 4.21 o 2 2 0 18.36 44.39 5.23 o 3 2 0 121.32 85.39 8.33 o 4 2 0 6.25 9.47 8.41 o -3 3 0 181.31 133.34 11.64 o -2 3 0 268.69 270.31 14.98 o -1 3 0 165.54 185.93 10.44 o 0 3 0 577.10 612.19 31.92 o 1 3 0 1747.85 1691.25 78.51 o 2 3 0 2.72 17.00 4.92 o 3 3 0 0.31 1.32 16.57 o 4 3 0 102.42 116.45 11.29 o -3 4 0 125.84 121.20 11.52 o -2 4 0 15.68 2.14 10.73 o -1 4 0 604.53 593.83 28.81 o 0 4 0 315.05 263.55 9.73 o 1 4 0 724.91 712.86 33.90 o 2 4 0 151.37 145.70 9.59 o 3 4 0 6.48 5.41 7.21 o 4 4 0 58.06 32.80 8.49 o -3 5 0 0.05 14.84 8.70 o -2 5 0 16.98 18.43 7.95 o -1 5 0 81.91 68.42 7.29 o 0 5 0 373.06 359.67 18.30 o 1 5 0 1.77 0.66 21.14 o 2 5 0 71.29 46.22 6.98 o 3 5 0 232.97 209.77 13.90 o 4 5 0 73.30 105.83 10.47 o -2 6 0 4.76 10.92 8.58 o -1 6 0 8.26 8.85 7.21 o 0 6 0 3.72 9.82 6.20 o 1 6 0 7.01 0.00 13550.72 o 2 6 0 26.46 65.09 7.98 o 3 6 0 20.25 24.33 8.41 o -2 7 0 4.74 0.00 17483.11 o -1 7 0 35.23 18.52 8.72 o 0 7 0 38.56 26.06 5.61 o 1 7 0 93.91 105.83 9.87 o 2 7 0 29.50 9.77 8.27 o 3 7 0 6.15 17.33 8.55 o -1 8 0 126.32 147.34 13.06 o 0 8 0 79.65 85.47 7.48 o 1 8 0 23.31 0.00 17293.35 o 2 8 0 0.07 0.00 18406.52 o 3 8 0 16.92 11.11 8.14 o 0 9 0 84.19 84.58 19.19 o 1 9 0 19.05 38.41 9.43 o 2 9 0 5.20 8.79 8.10 o -2 -9 1 17.38 51.99 9.22 o -1 -9 1 99.06 85.57 10.67 o 0 -9 1 69.89 70.44 7.23 o -2 -8 1 1.93 0.00 17360.09 o -1 -8 1 17.71 0.00 16916.93 o 0 -8 1 7.09 13.90 8.12 o 1 -8 1 4.10 18.60 9.32 o -3 -7 1 65.18 83.78 10.56 o -2 -7 1 13.64 15.79 8.39 o -1 -7 1 0.38 19.36 7.29 o 0 -7 1 2.56 7.40 5.46 o 1 -7 1 20.44 24.91 9.00 o 2 -7 1 13.21 39.86 9.18 o -3 -6 1 104.50 75.57 9.94 o -2 -6 1 21.22 58.47 8.00 o -1 -6 1 19.15 19.53 6.30 o 0 -6 1 42.23 49.27 9.06 o 1 -6 1 13.36 30.25 7.36 o 2 -6 1 10.61 22.46 8.77 o -4 -5 1 138.31 109.45 10.75 o -3 -5 1 15.37 21.73 8.54 o -2 -5 1 249.15 220.72 13.25 o -1 -5 1 6.83 8.26 5.43 o 0 -5 1 697.78 687.25 53.07 o 1 -5 1 314.47 298.58 16.24 o 2 -5 1 95.52 113.75 10.13 o 3 -5 1 144.52 142.55 12.73 o -4 -4 1 47.72 29.24 8.23 o -3 -4 1 12.84 0.00 15914.37 o -2 -4 1 45.87 45.89 6.30 o -1 -4 1 31.42 48.22 5.25 o 0 -4 1 186.02 163.95 6.75 o 1 -4 1 69.67 72.90 6.87 o 2 -4 1 9.66 29.93 6.63 o 3 -4 1 201.32 175.51 13.10 o -4 -3 1 7.47 1.64 20.83 o -3 -3 1 148.89 128.13 10.20 o -2 -3 1 101.95 91.22 7.31 o -1 -3 1 23.53 28.20 4.63 o 0 -3 1 333.61 276.61 9.97 o 1 -3 1 450.75 383.42 18.98 o 2 -3 1 259.11 250.15 14.10 o 3 -3 1 16.18 26.78 7.97 o -4 -2 1 47.47 36.22 9.39 o -3 -2 1 14.60 23.43 6.99 o -2 -2 1 167.26 201.02 11.27 o -1 -2 1 135.56 175.64 9.50 o 0 -2 1 1522.77 1418.39 46.32 o 1 -2 1 74.62 61.17 5.38 o 2 -2 1 119.12 86.65 7.22 o 3 -2 1 10.09 22.09 7.15 o 4 -2 1 88.91 85.12 10.10 o -4 -1 1 135.46 122.38 11.15 o -3 -1 1 334.29 373.43 20.04 o -2 -1 1 131.20 95.81 6.92 o -1 -1 1 529.23 535.58 25.34 o 0 -1 1 1950.75 1810.94 58.90 o 1 -1 1 4604.04 4446.95 204.22 o 2 -1 1 537.03 482.68 23.63 o 3 -1 1 0.19 21.46 6.06 o 4 -1 1 3.22 0.00 12996.51 o -4 0 1 24.87 18.68 8.67 o -3 0 1 54.15 48.01 7.32 o -2 0 1 125.52 151.48 9.18 o -1 0 1 5086.87 5105.61 234.75 o 0 0 1 27.47 27.93 2.98 o 1 0 1 94.61 122.70 6.76 o 2 0 1 86.21 75.57 5.81 o 3 0 1 150.80 189.38 11.87 o 4 0 1 13.64 5.41 7.19 o -4 1 1 78.83 89.10 10.34 o -3 1 1 24.03 0.00 15508.95 o -2 1 1 2.89 14.36 4.77 o -1 1 1 354.77 275.60 13.84 o 0 1 1 546.43 640.36 35.96 o 1 1 1 2449.98 2446.70 112.65 o 2 1 1 559.03 576.25 27.68 o 3 1 1 61.29 45.37 6.92 o 4 1 1 22.52 25.79 7.48 o -4 2 1 15.84 16.41 8.01 o -3 2 1 35.02 35.58 8.15 o -2 2 1 36.74 35.87 5.80 o -1 2 1 0.39 4.90 4.14 o 0 2 1 3726.37 3702.50 199.25 o 1 2 1 464.95 473.36 22.56 o 2 2 1 180.24 164.27 9.56 o 3 2 1 426.44 511.64 25.87 o 4 2 1 123.44 124.75 10.82 o -3 3 1 32.56 36.22 8.22 o -2 3 1 0.09 7.60 5.74 o -1 3 1 75.74 64.55 5.84 o 0 3 1 612.19 691.60 39.93 o 1 3 1 346.90 307.86 15.47 o 2 3 1 236.59 263.19 13.99 o 3 3 1 52.14 103.35 8.97 o 4 3 1 1.60 5.23 8.36 o -3 4 1 11.93 17.89 9.10 o -2 4 1 218.82 224.34 13.79 o -1 4 1 6.21 5.64 5.22 o 0 4 1 127.21 145.94 7.73 o 1 4 1 213.37 184.74 10.41 o 2 4 1 243.63 203.64 11.89 o 3 4 1 122.84 125.40 10.20 o 4 4 1 60.44 66.59 9.02 o -3 5 1 60.80 58.10 9.90 o -2 5 1 37.32 37.45 8.30 o -1 5 1 151.72 150.06 10.21 o 0 5 1 669.90 558.26 53.25 o 1 5 1 526.77 515.59 25.53 o 2 5 1 49.68 51.92 7.05 o 3 5 1 81.58 70.60 9.36 o 4 5 1 12.22 0.00 14994.42 o -2 6 1 41.92 44.13 9.34 o -1 6 1 40.34 27.08 7.36 o 0 6 1 78.76 64.11 11.50 o 1 6 1 369.75 377.37 19.77 o 2 6 1 51.49 87.55 8.71 o 3 6 1 0.04 0.00 16650.59 o -2 7 1 0.26 2.23 17.13 o -1 7 1 3.24 18.39 8.35 o 0 7 1 2.57 14.17 7.22 o 1 7 1 0.14 8.48 7.20 o 2 7 1 4.79 13.46 7.79 o 3 7 1 7.32 4.57 8.70 o -1 8 1 24.72 47.01 9.70 o 0 8 1 15.50 18.01 9.01 o 1 8 1 28.11 31.49 8.43 o 2 8 1 0.00 0.28 141.52 o 3 8 1 0.65 6.60 8.51 o 0 9 1 42.42 55.47 6.65 o 1 9 1 4.68 0.00 16831.47 o 2 9 1 15.45 48.15 8.47 o -1 -9 2 54.08 34.21 8.73 o 0 -9 2 12.02 10.35 8.54 o -2 -8 2 17.23 70.27 9.91 o -1 -8 2 28.50 6.42 8.84 o 0 -8 2 39.02 36.02 6.65 o 1 -8 2 1.43 10.54 9.09 o -3 -7 2 76.80 36.04 9.37 o -2 -7 2 3.63 7.90 7.87 o -1 -7 2 13.28 9.95 7.67 o 0 -7 2 246.96 232.18 13.74 o 1 -7 2 169.30 188.18 13.69 o 2 -7 2 30.64 19.83 9.19 o -3 -6 2 54.74 69.22 9.68 o -2 -6 2 1.48 10.63 7.30 o -1 -6 2 34.54 22.60 6.73 o 0 -6 2 214.00 228.70 9.63 o 1 -6 2 48.31 75.74 8.69 o 2 -6 2 7.36 23.72 8.68 o -3 -5 2 3.70 0.00 16199.18 o -2 -5 2 1.86 0.00 13377.38 o -1 -5 2 48.13 55.90 6.45 o 0 -5 2 359.17 394.09 14.21 o 1 -5 2 125.16 103.65 8.78 o 2 -5 2 51.24 55.61 8.96 o 3 -5 2 52.53 63.31 9.72 o -4 -4 2 124.10 97.14 10.51 o -3 -4 2 24.95 50.12 8.23 o -2 -4 2 186.93 170.41 10.75 o -1 -4 2 196.36 215.00 11.94 o 0 -4 2 111.90 113.52 5.47 o 1 -4 2 29.24 30.94 5.55 o 2 -4 2 96.85 78.98 8.70 o 3 -4 2 46.91 22.97 8.87 o -4 -3 2 11.99 24.43 8.09 o -3 -3 2 27.80 19.27 7.62 o -2 -3 2 444.47 444.51 22.27 o -1 -3 2 9.59 2.91 4.36 o 0 -3 2 2209.06 2180.38 71.19 o 1 -3 2 469.92 413.20 20.49 o 2 -3 2 95.73 89.93 8.00 o 3 -3 2 0.67 8.91 7.84 o -4 -2 2 19.01 35.35 8.53 o -3 -2 2 217.59 229.44 14.24 o -2 -2 2 135.78 121.10 8.32 o -1 -2 2 47.78 49.78 4.99 o 0 -2 2 83.98 74.48 4.02 o 1 -2 2 395.04 308.54 15.49 o 2 -2 2 240.97 253.84 13.74 o 3 -2 2 2.92 0.00 14404.55 o 4 -2 2 3.25 11.02 7.62 o -4 -1 2 2.27 0.00 14198.04 o -3 -1 2 0.95 0.00 14650.69 o -2 -1 2 939.20 899.95 42.74 o -1 -1 2 149.68 135.36 7.89 o 0 -1 2 1002.93 940.34 30.77 o 1 -1 2 2488.33 2614.88 120.42 o 2 -1 2 55.22 52.76 5.42 o 3 -1 2 6.67 13.00 6.46 o 4 -1 2 5.85 1.84 15.36 o -4 0 2 487.07 430.12 23.52 o -3 0 2 35.71 47.28 8.00 o -2 0 2 126.74 105.63 7.77 o -1 0 2 1924.51 1923.50 88.83 o 0 0 2 293.80 247.18 8.40 o 1 0 2 1218.04 1229.41 57.09 o 2 0 2 31.23 34.72 4.74 o 3 0 2 25.51 24.33 6.12 o 4 0 2 26.91 38.95 7.86 o -4 1 2 50.04 41.91 8.72 o -3 1 2 8.81 19.19 7.60 o -2 1 2 12.23 8.51 5.40 o -1 1 2 1836.05 1870.32 86.34 o 0 1 2 1384.06 1484.73 93.11 o 1 1 2 2605.81 2682.20 123.47 o 2 1 2 59.35 61.47 5.32 o 3 1 2 289.59 311.27 16.93 o 4 1 2 0.03 3.76 7.51 o -3 2 2 6.38 9.80 8.13 o -2 2 2 91.75 66.67 6.96 o -1 2 2 368.65 464.13 22.55 o 0 2 2 28.02 35.00 3.10 o 1 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198.09 7.91 o 1 -4 3 236.28 269.68 14.64 o 2 -4 3 0.00 3.70 7.01 o 3 -4 3 199.19 184.48 13.69 o -4 -3 3 77.26 66.19 9.62 o -3 -3 3 24.40 33.98 8.08 o -2 -3 3 101.90 145.58 9.59 o -1 -3 3 164.15 167.64 9.79 o 0 -3 3 34.73 30.61 7.16 o 1 -3 3 154.89 153.52 9.37 o 2 -3 3 0.00 3.43 5.81 o 3 -3 3 27.06 39.19 7.89 o -4 -2 3 85.46 84.23 9.87 o -3 -2 3 0.32 0.00 15628.65 o -2 -2 3 3.41 9.11 5.44 o -1 -2 3 173.09 154.96 9.05 o 0 -2 3 5990.27 5536.50 179.82 o 1 -2 3 57.91 27.90 4.71 o 2 -2 3 1.16 5.87 5.19 o 3 -2 3 35.24 32.69 7.65 o 4 -2 3 40.82 39.26 8.68 o -4 -1 3 132.42 121.74 11.23 o -3 -1 3 13.97 15.03 7.70 o -2 -1 3 1097.49 1106.25 52.22 o -1 -1 3 0.22 13.10 4.17 o 0 -1 3 646.53 715.94 39.20 o 1 -1 3 1588.51 1348.37 62.63 o 2 -1 3 7.32 2.94 4.80 o 3 -1 3 135.76 129.12 10.02 o 4 -1 3 8.47 3.52 8.17 o -4 0 3 14.18 27.34 8.41 o -3 0 3 17.95 24.38 7.94 o -2 0 3 3.60 7.08 5.08 o -1 0 3 285.67 217.85 11.59 o 0 0 3 1080.86 1032.65 65.19 o 1 0 3 2966.54 2885.68 132.75 o 2 0 3 1254.36 1339.49 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