#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231711.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_2231711_Fobs loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'Quintero, David E.' 'Zuluaga, Fabio' 'Grande, Carlos' 'Kennedy, Alan R.' _publ_section_title ; 2-Bromo-N-(2-hydroxy-5-methylphenyl)-2-methylpropanamide ; _journal_coeditor_code TK2780 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2446 _journal_volume 67 _journal_year 2011 _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 116.324 _cell_angle_gamma 90.000 _cell_length_a 7.4510 _cell_length_b 13.8498 _cell_length_c 12.8646 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7233 _cod_data_source_file tk2780Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Tower in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.08 _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 2 0 0 1186.87 1327.29 25.87 o 3 0 0 57.92 52.57 3.92 o 4 0 0 3971.77 4515.20 51.79 o 5 0 0 2860.87 3099.92 49.19 o 6 0 0 2301.88 2532.94 82.47 o 7 0 0 150.47 142.60 23.32 o 8 0 0 30.41 39.95 18.74 o 1 1 0 2019.32 2198.77 25.75 o 2 1 0 5858.93 6486.90 65.28 o 3 1 0 3291.22 3545.48 31.18 o 4 1 0 2325.44 2617.83 26.88 o 5 1 0 114.32 129.55 6.07 o 6 1 0 1079.49 1060.22 37.19 o 7 1 0 1253.52 1337.82 45.40 o 8 1 0 294.01 324.73 25.99 o 1 2 0 2911.07 2887.07 59.17 o 2 2 0 6.42 20.44 5.45 o 3 2 0 754.85 821.09 27.70 o 4 2 0 572.03 653.53 27.44 o 5 2 0 1494.78 1534.81 31.24 o 6 2 0 377.78 371.44 22.63 o 7 2 0 21.86 6.12 10.25 o 8 2 0 5.52 8.11 17.14 o 1 3 0 47.20 43.05 4.80 o 2 3 0 1005.20 1020.26 24.89 o 3 3 0 4838.62 5212.45 60.11 o 4 3 0 96.83 122.07 13.95 o 5 3 0 456.01 492.96 21.33 o 6 3 0 1146.01 1239.47 48.82 o 7 3 0 169.84 158.01 27.48 o 8 3 0 10.97 28.63 17.68 o 0 4 0 2443.86 2325.70 31.33 o 1 4 0 5822.88 5538.81 201.83 o 2 4 0 53.74 46.21 2.92 o 3 4 0 1143.07 1057.63 27.20 o 4 4 0 6671.66 7192.73 127.15 o 5 4 0 4070.35 4389.30 82.81 o 6 4 0 324.45 315.68 21.34 o 7 4 0 7.12 11.20 15.59 o 8 4 0 139.07 156.26 31.06 o 1 5 0 2097.49 1972.87 31.64 o 2 5 0 8604.59 8303.79 110.04 o 3 5 0 2995.47 2627.88 71.18 o 4 5 0 1094.76 1157.78 28.45 o 5 5 0 76.70 96.60 16.04 o 6 5 0 2140.02 2263.80 56.11 o 7 5 0 2092.74 2381.16 99.48 o 8 5 0 885.14 973.68 68.24 o 0 6 0 5627.71 5088.98 92.41 o 1 6 0 4645.88 4289.95 40.90 o 2 6 0 819.83 914.70 22.24 o 3 6 0 249.68 210.42 7.02 o 4 6 0 265.06 273.38 22.45 o 5 6 0 1247.10 1331.60 53.25 o 6 6 0 149.58 192.88 43.04 o 7 6 0 6.35 16.07 18.01 o 8 6 0 49.27 34.01 22.30 o 1 7 0 12.61 21.60 3.62 o 2 7 0 430.05 438.00 16.69 o 3 7 0 292.49 272.23 12.77 o 4 7 0 5.00 29.08 13.79 o 5 7 0 5.78 15.01 12.36 o 6 7 0 56.74 79.69 19.48 o 7 7 0 15.43 -24.84 24.84 o 0 8 0 3781.53 3542.81 80.19 o 1 8 0 1383.20 1252.85 20.76 o 2 8 0 67.36 75.96 9.10 o 3 8 0 706.34 674.42 21.42 o 4 8 0 865.47 817.69 43.57 o 5 8 0 591.97 608.94 38.10 o 6 8 0 257.09 245.81 28.57 o 7 8 0 12.06 6.19 19.58 o 1 9 0 1055.97 858.71 43.91 o 2 9 0 2669.78 2397.41 57.41 o 3 9 0 5447.88 5059.67 72.25 o 4 9 0 985.77 1021.92 49.15 o 5 9 0 44.52 55.56 15.23 o 6 9 0 423.01 396.15 35.21 o 7 9 0 1251.14 1334.92 66.31 o 0 10 0 3110.16 2888.20 78.40 o 1 10 0 2567.99 2440.09 50.69 o 2 10 0 67.97 65.27 17.24 o 3 10 0 53.76 60.72 9.17 o 4 10 0 1589.10 1514.30 63.35 o 5 10 0 1296.12 1277.08 60.38 o 6 10 0 169.59 216.38 28.43 o 7 10 0 4.08 13.55 18.64 o 1 11 0 192.11 170.84 15.54 o 2 11 0 426.92 416.98 21.75 o 3 11 0 23.14 20.47 7.95 o 4 11 0 32.95 35.45 14.64 o 5 11 0 101.15 111.10 23.09 o 6 11 0 140.16 191.12 28.70 o 7 11 0 96.00 127.00 28.26 o 0 12 0 215.42 189.34 25.18 o 1 12 0 35.22 38.49 14.32 o 2 12 0 129.23 126.97 13.66 o 3 12 0 113.75 94.91 20.42 o 4 12 0 73.04 28.36 14.11 o 5 12 0 64.60 120.37 24.44 o 6 12 0 1.00 33.12 20.58 o 7 12 0 8.71 36.75 20.00 o 1 13 0 464.58 469.83 26.17 o 2 13 0 1275.63 1235.79 69.31 o 3 13 0 347.92 395.59 36.03 o 4 13 0 394.85 331.40 36.09 o 5 13 0 29.48 55.98 21.44 o 6 13 0 14.70 53.48 21.70 o 0 14 0 2664.39 2723.21 93.38 o 1 14 0 972.29 1000.64 39.46 o 2 14 0 69.26 61.16 12.41 o 3 14 0 176.10 209.73 29.68 o 4 14 0 615.26 566.15 46.68 o 5 14 0 978.86 860.71 56.65 o 1 15 0 3.69 10.85 13.68 o 2 15 0 424.26 401.16 42.20 o 3 15 0 179.49 180.83 29.53 o 4 15 0 154.69 148.18 27.30 o 0 16 0 442.59 378.83 41.63 o 1 16 0 423.91 398.61 29.24 o 2 16 0 0.72 -7.48 16.93 o 3 16 0 11.33 19.49 21.69 o 1 17 0 30.86 71.14 18.66 o 2 17 0 170.55 155.78 32.43 o 0 18 0 253.56 345.23 43.39 o 1 18 0 177.56 185.76 34.38 o -8 1 1 233.00 238.84 24.08 o -7 1 1 1344.59 1374.71 44.77 o -6 1 1 1485.49 1544.49 43.64 o -5 1 1 1865.23 2011.52 24.49 o -4 1 1 74.61 88.90 5.22 o -3 1 1 1370.67 1702.63 18.02 o -2 1 1 1821.53 1850.51 22.34 o -1 1 1 8352.82 8543.23 128.93 o 1 1 1 3142.42 3424.14 35.49 o 2 1 1 2772.30 3091.43 35.16 o 3 1 1 2805.18 3143.78 47.73 o 4 1 1 2592.59 2779.16 56.90 o 5 1 1 313.16 334.59 14.09 o 6 1 1 62.30 62.10 17.02 o 7 1 1 459.44 470.53 58.99 o 8 1 1 640.53 684.67 37.31 o -8 2 1 1488.42 1473.15 74.08 o -7 2 1 493.29 499.99 27.94 o -6 2 1 24.53 39.50 6.87 o -5 2 1 1568.23 1758.51 32.02 o -4 2 1 6273.49 6708.38 108.11 o -3 2 1 10108.85 10838.39 109.62 o -2 2 1 3417.06 3673.14 38.50 o -1 2 1 6941.68 6851.25 45.35 o 0 2 1 5835.76 5587.29 54.23 o 1 2 1 21654.34 22080.81 187.07 o 2 2 1 3850.91 3919.05 39.22 o 3 2 1 6.33 11.16 2.05 o 4 2 1 753.50 743.59 69.65 o 5 2 1 5578.79 5887.10 70.75 o 6 2 1 1222.52 1238.77 41.84 o 7 2 1 1375.80 1351.61 48.23 o 8 2 1 202.73 185.53 32.00 o -8 3 1 25.26 25.98 18.02 o -7 3 1 950.53 1006.02 57.10 o -6 3 1 3606.83 3826.79 67.26 o -5 3 1 1084.12 1179.62 43.71 o -4 3 1 115.15 116.98 12.45 o -3 3 1 3603.44 3654.01 75.14 o -2 3 1 8145.71 7564.62 139.20 o -1 3 1 12874.46 12682.93 80.67 o 0 3 1 556.07 458.19 19.10 o 1 3 1 1490.63 1582.47 39.18 o 2 3 1 23.36 31.98 2.33 o 3 3 1 9843.42 9689.26 86.25 o 4 3 1 2881.82 2980.53 73.52 o 5 3 1 119.84 125.38 10.37 o 6 3 1 152.31 184.53 25.49 o 7 3 1 1109.25 1239.14 67.94 o 8 3 1 983.18 976.89 65.81 o -8 4 1 378.31 415.05 41.65 o -7 4 1 57.06 80.20 19.44 o -6 4 1 39.43 51.20 10.14 o -5 4 1 288.35 271.31 21.11 o -4 4 1 612.97 578.85 27.70 o -3 4 1 1879.97 1855.08 40.04 o -2 4 1 324.59 316.84 6.87 o -1 4 1 153.93 155.27 5.25 o 0 4 1 6908.58 6692.12 53.43 o 1 4 1 409.38 346.66 8.41 o 2 4 1 2274.35 2351.53 25.10 o 3 4 1 942.08 845.17 20.37 o 4 4 1 330.62 378.73 25.36 o 5 4 1 76.32 79.66 17.46 o 6 4 1 327.60 324.09 33.30 o 7 4 1 6.06 -0.81 18.74 o 8 4 1 3.37 8.83 21.82 o -8 5 1 0.15 -24.13 24.13 o -7 5 1 287.37 293.89 35.05 o -6 5 1 16.37 22.12 9.69 o -5 5 1 2145.39 2244.97 65.66 o -4 5 1 25.91 30.81 10.19 o -3 5 1 194.93 174.80 5.47 o -2 5 1 193.15 178.11 6.72 o -1 5 1 534.46 500.41 13.78 o 0 5 1 451.42 445.80 8.65 o 1 5 1 435.11 420.40 8.71 o 2 5 1 7.42 9.96 2.39 o 3 5 1 91.55 85.43 3.62 o 4 5 1 4.34 7.92 10.41 o 5 5 1 33.73 32.76 12.83 o 6 5 1 68.00 71.22 12.46 o 7 5 1 76.23 70.02 25.36 o -8 6 1 572.53 720.17 60.45 o -7 6 1 549.22 586.29 51.08 o -6 6 1 422.45 479.31 32.74 o -5 6 1 53.59 62.97 13.91 o -4 6 1 4190.01 3990.01 90.04 o -3 6 1 4286.42 4295.09 42.37 o -2 6 1 129.24 123.78 7.26 o -1 6 1 6.27 6.57 2.22 o 0 6 1 9735.79 9181.68 114.27 o 1 6 1 9499.68 9427.41 103.86 o 2 6 1 1542.86 1389.09 27.20 o 3 6 1 765.26 727.15 17.68 o 4 6 1 32.91 39.26 14.44 o 5 6 1 876.57 958.36 46.23 o 6 6 1 859.12 919.15 37.38 o 7 6 1 111.95 143.48 32.15 o -8 7 1 29.40 52.19 27.03 o -7 7 1 1328.23 1390.92 47.98 o -6 7 1 1287.65 1322.81 57.06 o -5 7 1 133.96 132.19 18.54 o -4 7 1 142.99 119.21 10.05 o -3 7 1 1040.07 965.08 23.95 o -2 7 1 9381.06 9117.51 103.02 o -1 7 1 4591.19 4155.60 76.60 o 0 7 1 3142.61 3001.91 36.72 o 1 7 1 83.33 114.07 9.38 o 2 7 1 2084.21 2019.49 60.85 o 3 7 1 7150.69 6870.18 82.63 o 4 7 1 5519.93 5575.93 121.74 o 5 7 1 1418.42 1470.45 61.27 o 6 7 1 47.52 56.11 17.97 o 7 7 1 243.46 289.64 41.56 o -7 8 1 126.88 115.09 17.15 o -6 8 1 5.88 1.12 13.51 o -5 8 1 367.42 360.76 28.54 o -4 8 1 2682.81 2515.04 73.75 o -3 8 1 3124.65 2898.87 48.62 o -2 8 1 285.04 243.63 15.15 o -1 8 1 54.60 54.28 8.32 o 0 8 1 790.40 657.18 33.14 o 1 8 1 2595.37 2309.54 65.99 o 2 8 1 1031.40 962.71 27.92 o 3 8 1 1.74 5.78 5.43 o 4 8 1 505.03 524.99 34.47 o 5 8 1 930.28 972.18 50.94 o 6 8 1 668.40 777.16 47.88 o 7 8 1 94.58 89.07 27.22 o -7 9 1 192.52 201.34 27.44 o -6 9 1 125.89 139.30 24.14 o -5 9 1 322.27 297.63 29.14 o -4 9 1 210.22 222.99 23.95 o -3 9 1 221.54 224.96 13.88 o -2 9 1 289.31 261.12 24.66 o -1 9 1 232.38 256.67 19.40 o 0 9 1 14.63 10.10 8.52 o 1 9 1 34.50 31.35 15.05 o 2 9 1 55.75 68.81 14.94 o 3 9 1 27.10 25.01 9.24 o 4 9 1 21.10 38.04 15.85 o 5 9 1 16.54 33.99 15.90 o 6 9 1 89.06 96.97 21.51 o 7 9 1 3.33 -22.59 25.07 o -7 10 1 11.06 18.37 16.13 o -6 10 1 484.53 516.48 42.06 o -5 10 1 512.76 535.75 37.98 o -4 10 1 1022.12 920.42 48.45 o -3 10 1 432.06 377.23 21.36 o -2 10 1 881.80 793.91 28.13 o -1 10 1 17.94 13.88 9.01 o 0 10 1 82.64 90.58 11.23 o 1 10 1 687.76 665.74 37.76 o 2 10 1 718.02 699.29 26.62 o 3 10 1 30.71 33.11 9.00 o 4 10 1 61.17 74.65 18.61 o 5 10 1 170.91 153.51 23.95 o 6 10 1 162.29 198.11 29.03 o -7 11 1 175.91 147.05 25.98 o -6 11 1 2591.64 2418.89 89.88 o -5 11 1 614.15 537.35 41.11 o -4 11 1 221.76 187.94 25.25 o -3 11 1 83.19 73.91 11.41 o -2 11 1 1771.04 1659.25 43.54 o -1 11 1 1533.73 1371.52 40.06 o 0 11 1 760.89 696.96 28.60 o 1 11 1 30.79 15.21 8.34 o 2 11 1 347.65 315.06 19.14 o 3 11 1 1445.12 1284.08 58.73 o 4 11 1 972.49 950.02 52.73 o 5 11 1 118.23 132.97 24.76 o 6 11 1 20.12 16.65 16.51 o 7 11 1 521.36 487.55 47.80 o -7 12 1 43.53 42.41 19.50 o -6 12 1 14.80 31.60 18.76 o -5 12 1 328.03 342.71 35.48 o -4 12 1 984.31 908.92 51.42 o -3 12 1 1283.15 1160.38 36.36 o -2 12 1 271.67 248.50 19.04 o -1 12 1 227.89 225.20 18.56 o 0 12 1 2586.30 2564.77 58.34 o 1 12 1 1970.42 1894.13 129.19 o 2 12 1 875.39 838.14 44.44 o 3 12 1 62.52 63.63 18.54 o 4 12 1 312.85 252.49 31.85 o 5 12 1 505.31 544.74 44.26 o 6 12 1 805.55 803.58 57.45 o -6 13 1 238.28 206.56 30.37 o -5 13 1 6.67 22.51 18.77 o -4 13 1 15.97 12.53 15.73 o -3 13 1 135.88 148.51 23.19 o -2 13 1 266.67 267.72 20.48 o -1 13 1 838.13 787.20 34.06 o 0 13 1 67.76 73.89 13.89 o 1 13 1 0.61 -5.68 10.26 o 2 13 1 28.88 20.90 9.75 o 3 13 1 1424.84 1269.43 64.36 o 4 13 1 114.62 139.79 25.04 o 5 13 1 16.08 45.29 18.69 o 6 13 1 93.95 45.28 21.00 o -5 14 1 0.81 4.22 16.26 o -4 14 1 0.34 17.45 18.09 o -3 14 1 18.34 19.82 17.86 o -2 14 1 0.66 17.77 9.66 o -1 14 1 88.64 89.60 15.56 o 0 14 1 202.70 204.34 19.68 o 1 14 1 1.75 -10.29 10.29 o 2 14 1 1.11 8.92 18.60 o 3 14 1 0.98 -9.18 14.61 o 4 14 1 11.99 39.41 19.22 o 5 14 1 3.59 43.92 20.60 o -4 15 1 28.64 57.95 21.29 o -3 15 1 269.41 253.75 33.31 o -2 15 1 137.50 140.37 18.28 o -1 15 1 330.01 386.16 39.28 o 0 15 1 602.78 647.66 63.95 o 1 15 1 0.16 10.38 21.89 o 2 15 1 102.65 125.48 26.40 o 3 15 1 335.58 332.54 38.31 o 4 15 1 349.12 329.22 38.78 o -3 16 1 816.12 876.81 60.80 o -2 16 1 14.81 -1.93 17.31 o -1 16 1 1.64 9.20 29.15 o 0 16 1 682.14 764.53 39.03 o 1 16 1 1210.01 1273.33 49.17 o 2 16 1 234.88 216.35 33.38 o 3 16 1 39.84 18.02 21.93 o -2 17 1 219.99 292.18 37.59 o -1 17 1 707.32 784.72 40.57 o 0 17 1 6.60 4.30 13.64 o 1 17 1 70.52 96.08 28.16 o 2 17 1 152.85 207.53 34.61 o -1 18 1 4.06 35.29 15.73 o 0 18 1 0.70 40.70 16.52 o 1 18 1 49.22 92.38 28.53 o -9 0 2 88.63 126.38 26.72 o -8 0 2 354.70 377.60 36.50 o -7 0 2 1388.02 1445.86 62.57 o -6 0 2 723.50 739.88 40.66 o -5 0 2 36.45 39.01 9.09 o -4 0 2 822.93 804.81 16.12 o -3 0 2 29063.45 33145.01 317.52 o -2 0 2 1288.76 1376.10 20.27 o -1 0 2 4700.94 4731.82 64.84 o 0 0 2 1449.21 1447.73 28.35 o 1 0 2 16243.23 17795.89 157.52 o 2 0 2 10308.71 11070.83 151.95 o 3 0 2 9514.10 10497.25 151.15 o 4 0 2 47.64 62.47 7.81 o 5 0 2 76.26 100.73 9.80 o 6 0 2 6275.06 6213.09 148.30 o 7 0 2 789.10 839.25 53.64 o 8 0 2 146.76 168.35 29.81 o -9 1 2 451.34 472.43 31.03 o -8 1 2 16.60 18.25 11.05 o -7 1 2 239.22 249.43 19.42 o -6 1 2 1759.15 1854.34 36.82 o -5 1 2 2052.24 2143.36 28.85 o -4 1 2 3735.86 4296.86 32.38 o -3 1 2 213.05 284.38 4.75 o -2 1 2 217.70 254.47 6.18 o -1 1 2 6759.75 6992.04 92.13 o 0 1 2 10781.98 10809.96 78.37 o 1 1 2 11011.75 11527.36 86.50 o 2 1 2 4.60 10.57 2.72 o 3 1 2 1185.90 1246.44 24.51 o 4 1 2 2856.54 2922.34 34.31 o 5 1 2 1689.86 1730.68 34.33 o 6 1 2 539.68 553.73 29.02 o 7 1 2 34.52 37.57 24.06 o -9 2 2 38.68 56.09 23.00 o -8 2 2 426.37 396.59 37.49 o -7 2 2 360.78 314.96 22.12 o -6 2 2 184.51 185.06 12.98 o -5 2 2 66.95 79.63 7.28 o -4 2 2 149.55 164.12 7.55 o -3 2 2 926.88 919.88 14.01 o -2 2 2 2367.48 2531.13 25.88 o -1 2 2 1491.02 1464.80 17.65 o 0 2 2 6867.84 6957.60 103.15 o 1 2 2 2914.83 3046.15 30.03 o 2 2 2 427.97 387.49 9.10 o 3 2 2 607.81 676.66 13.63 o 4 2 2 50.47 54.68 4.47 o 5 2 2 158.85 177.12 11.91 o 6 2 2 45.48 63.37 19.52 o 7 2 2 18.42 33.63 14.51 o -8 3 2 10.18 -8.68 15.14 o -7 3 2 68.88 52.83 13.80 o -6 3 2 705.37 804.75 28.01 o -5 3 2 919.43 979.34 29.87 o -4 3 2 570.28 597.99 15.01 o -3 3 2 103.49 112.13 5.35 o -2 3 2 500.65 512.04 16.16 o -1 3 2 392.09 385.62 7.92 o 0 3 2 29886.40 30933.57 264.94 o 1 3 2 129.49 148.35 9.86 o 2 3 2 3277.50 3670.29 36.61 o 3 3 2 220.99 208.49 7.25 o 4 3 2 1545.59 1710.50 41.19 o 5 3 2 11.50 18.75 7.60 o 6 3 2 715.81 725.05 48.31 o 7 3 2 9.87 21.24 19.02 o -8 4 2 1465.92 1435.91 74.45 o -7 4 2 1356.74 1415.89 68.30 o -6 4 2 1741.14 1814.15 44.87 o -5 4 2 140.28 159.59 16.78 o -4 4 2 3110.45 2923.90 49.39 o -3 4 2 5899.88 5668.46 41.11 o -2 4 2 11976.44 11825.40 80.54 o -1 4 2 3117.54 3106.21 33.34 o 0 4 2 13.79 17.69 4.67 o 1 4 2 8359.45 8590.83 88.73 o 2 4 2 9462.59 10143.38 102.46 o 3 4 2 111.40 78.26 4.96 o 4 4 2 349.82 328.08 13.63 o 5 4 2 106.82 102.43 13.16 o 6 4 2 660.31 638.58 47.32 o 7 4 2 1203.29 1179.08 68.72 o -8 5 2 71.30 29.82 18.39 o -7 5 2 155.45 140.85 26.24 o -6 5 2 659.61 760.34 44.44 o -5 5 2 6180.07 6342.54 120.00 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