#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229401.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_2229401_Fobs loop_ _publ_author_name 'Fadlalla, Mohamed I.' 'Friedrich, Holger B.' 'Maguire, Glenn E. M.' 'Omondi, Bernard' _publ_section_title ; tert-Butyl 2-hydroxy-3-(4-methylbenzenesulfonamido)butanoate ; _journal_coeditor_code HG2795 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o648 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 119.342 _cell_angle_beta 92.307 _cell_angle_gamma 93.422 _cell_length_a 9.6038 _cell_length_b 9.9059 _cell_length_c 10.1064 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7459 _[local]_cod_data_source_file hg2795Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_10bo_mif1_0ma in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.54 _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 94.91 88.50 1.10 o 2 0 0 2445.47 2400.71 28.48 o 3 0 0 1705.99 1654.27 20.84 o 4 0 0 227.25 218.56 2.91 o 5 0 0 478.77 518.52 5.98 o 6 0 0 877.09 846.70 9.09 o 7 0 0 22.91 20.97 0.83 o 8 0 0 153.73 137.15 2.39 o 9 0 0 222.91 218.98 3.40 o 10 0 0 40.37 38.45 1.53 o 11 0 0 0.05 0.47 0.84 o 12 0 0 9.53 10.03 1.29 o -12 1 0 1.34 2.20 1.05 o -11 1 0 360.08 350.61 5.78 o -10 1 0 0.21 -0.46 0.70 o -9 1 0 90.44 82.15 1.85 o -8 1 0 223.18 232.48 3.44 o -7 1 0 1439.52 1470.88 17.02 o -6 1 0 0.99 1.37 0.45 o -5 1 0 3076.57 3104.64 30.40 o -4 1 0 3021.80 3140.06 30.59 o -3 1 0 180.64 183.73 2.27 o -2 1 0 2677.03 2685.71 30.39 o -1 1 0 281.42 281.68 3.04 o 0 1 0 1.07 -0.86 0.43 o 1 1 0 14.09 13.71 0.28 o 2 1 0 167.90 164.82 1.97 o 3 1 0 361.52 335.21 3.68 o 4 1 0 11.37 15.14 0.56 o 5 1 0 73.58 72.45 1.35 o 6 1 0 10.12 9.31 0.60 o 7 1 0 22.09 24.11 0.99 o 8 1 0 120.42 116.95 2.15 o 9 1 0 124.40 129.04 2.41 o 10 1 0 25.06 23.04 1.35 o 11 1 0 16.34 16.37 1.29 o 12 1 0 63.76 64.72 3.45 o -12 2 0 102.88 103.31 3.47 o -11 2 0 13.46 11.55 1.17 o -10 2 0 86.98 91.09 2.21 o -9 2 0 15.18 19.91 1.12 o -8 2 0 146.87 142.75 2.62 o -7 2 0 27.18 28.91 1.02 o -6 2 0 74.21 69.52 1.34 o -5 2 0 42.02 37.55 0.92 o -4 2 0 270.15 245.46 3.02 o -3 2 0 1183.86 1190.22 12.83 o -2 2 0 0.32 0.13 0.25 o -1 2 0 81.93 98.78 1.76 o 0 2 0 3842.57 3840.48 85.82 o 1 2 0 1927.43 1898.78 20.90 o 2 2 0 3.12 1.30 0.24 o 3 2 0 32.96 23.36 0.62 o 4 2 0 8.98 19.14 0.63 o 5 2 0 29.56 30.95 0.86 o 6 2 0 1.97 1.20 0.47 o 7 2 0 8.65 9.58 0.73 o 8 2 0 560.57 535.19 6.85 o 9 2 0 156.30 159.71 3.13 o 10 2 0 35.60 37.06 1.63 o 11 2 0 60.43 58.46 2.48 o 12 2 0 5.43 4.35 1.30 o -12 3 0 8.23 7.74 1.26 o -11 3 0 0.86 1.10 0.90 o -10 3 0 8.55 5.06 0.94 o -9 3 0 59.38 54.45 1.66 o -8 3 0 120.65 124.53 2.41 o -7 3 0 404.32 377.97 4.76 o -6 3 0 6.36 5.81 0.52 o -5 3 0 377.61 363.96 4.37 o -4 3 0 594.11 643.68 7.55 o -3 3 0 67.12 56.55 0.93 o -2 3 0 198.21 212.25 3.49 o -1 3 0 1374.53 1495.73 48.78 o 0 3 0 1216.23 1187.20 26.86 o 1 3 0 2537.46 2723.27 49.90 o 2 3 0 32.39 47.64 0.78 o 3 3 0 13.04 10.78 0.38 o 4 3 0 12.00 11.58 0.50 o 5 3 0 89.76 93.86 1.42 o 6 3 0 211.65 204.66 4.32 o 7 3 0 71.83 67.18 2.36 o 8 3 0 227.62 226.32 4.91 o 9 3 0 67.59 63.39 2.26 o 10 3 0 62.62 58.71 2.13 o 11 3 0 20.52 18.32 1.48 o 12 3 0 18.83 20.54 1.61 o -12 4 0 93.41 102.37 3.32 o -11 4 0 437.15 449.26 7.67 o -10 4 0 221.31 228.67 4.18 o -9 4 0 109.76 116.89 2.83 o -8 4 0 8.33 7.62 0.80 o -7 4 0 19.99 18.33 0.92 o -6 4 0 78.01 77.32 1.53 o -5 4 0 540.42 561.63 6.40 o -4 4 0 345.28 341.01 4.21 o -3 4 0 301.26 297.46 4.75 o -2 4 0 221.82 272.72 4.87 o -1 4 0 775.95 857.22 28.71 o 0 4 0 26.47 20.31 2.07 o 1 4 0 18.13 23.91 2.07 o 2 4 0 0.57 0.03 0.25 o 3 4 0 1.42 0.30 0.32 o 4 4 0 37.42 36.10 1.05 o 5 4 0 16.11 19.21 0.65 o 6 4 0 28.73 24.87 0.99 o 7 4 0 22.42 22.35 1.11 o 8 4 0 311.63 299.34 4.81 o 9 4 0 48.17 50.83 1.95 o 10 4 0 5.78 5.47 1.08 o 11 4 0 126.79 134.00 3.36 o -12 5 0 7.54 8.74 1.46 o -11 5 0 0.26 1.59 0.94 o -10 5 0 17.27 17.01 1.28 o -9 5 0 50.50 54.40 2.11 o -8 5 0 0.05 -0.21 0.61 o -7 5 0 116.23 111.90 2.05 o -6 5 0 298.14 298.59 4.24 o -5 5 0 280.63 270.90 3.48 o -4 5 0 303.31 333.00 5.69 o -3 5 0 78.03 85.26 1.70 o -2 5 0 7.65 8.49 0.57 o -1 5 0 243.93 249.74 9.85 o 0 5 0 5.80 4.14 1.58 o 1 5 0 1299.71 1510.21 28.12 o 2 5 0 10.93 15.97 0.51 o 3 5 0 105.94 129.08 1.96 o 4 5 0 560.61 553.75 7.03 o 5 5 0 20.40 21.44 0.99 o 6 5 0 304.04 299.22 7.70 o 7 5 0 2.43 1.80 0.80 o 8 5 0 7.49 7.64 0.91 o 9 5 0 3.49 4.09 0.98 o 10 5 0 6.48 6.06 1.14 o 11 5 0 51.96 55.01 2.40 o -11 6 0 126.62 127.25 3.27 o -10 6 0 206.91 202.53 4.99 o -9 6 0 94.45 98.49 2.36 o -8 6 0 71.10 59.05 1.79 o -7 6 0 9.52 7.03 0.70 o -6 6 0 67.84 58.99 3.44 o -5 6 0 62.82 60.32 2.09 o -4 6 0 1020.75 1001.48 17.56 o -3 6 0 231.06 223.97 3.95 o -2 6 0 759.04 794.97 17.88 o -1 6 0 484.09 477.09 17.40 o 0 6 0 217.60 266.40 10.58 o 1 6 0 772.47 811.69 15.59 o 2 6 0 61.91 68.76 1.44 o 3 6 0 70.67 65.61 1.35 o 4 6 0 7.29 7.10 0.68 o 5 6 0 118.48 122.34 2.52 o 6 6 0 54.37 55.02 1.75 o 7 6 0 77.07 78.46 2.22 o 8 6 0 133.78 139.38 3.89 o 9 6 0 84.22 83.79 3.11 o 10 6 0 13.75 15.09 1.77 o -10 7 0 174.94 173.73 5.39 o -9 7 0 182.70 192.41 4.43 o -8 7 0 190.67 195.86 4.98 o -7 7 0 102.52 94.28 2.74 o -6 7 0 479.94 484.81 9.46 o -5 7 0 29.76 26.01 1.91 o -4 7 0 1519.06 1517.10 26.20 o -3 7 0 706.51 701.64 12.45 o -2 7 0 65.48 58.85 3.37 o -1 7 0 43.41 50.36 4.26 o 0 7 0 26.41 34.18 3.53 o 1 7 0 34.43 31.12 2.27 o 2 7 0 14.95 19.59 0.66 o 3 7 0 273.78 246.19 4.39 o 4 7 0 239.22 223.83 3.75 o 5 7 0 82.37 80.67 1.99 o 6 7 0 14.27 14.16 1.08 o 7 7 0 5.96 7.70 1.43 o 8 7 0 87.42 94.26 3.15 o 9 7 0 12.25 16.66 1.97 o -10 8 0 19.20 17.40 4.14 o -9 8 0 202.89 198.41 4.72 o -8 8 0 78.46 80.19 2.65 o -7 8 0 4.50 3.01 1.11 o -6 8 0 22.83 22.48 1.61 o -5 8 0 133.17 133.71 3.42 o -4 8 0 11.98 13.28 1.14 o -3 8 0 644.51 642.09 11.57 o -2 8 0 29.73 36.74 1.29 o -1 8 0 60.35 62.16 4.87 o 0 8 0 23.47 11.80 2.68 o 1 8 0 68.38 88.35 3.77 o 2 8 0 118.55 98.12 1.98 o 3 8 0 142.28 132.13 2.89 o 4 8 0 12.82 13.06 0.97 o 5 8 0 36.61 40.54 1.62 o 6 8 0 231.15 221.87 5.07 o 7 8 0 18.21 21.71 1.98 o 8 8 0 39.77 39.77 2.66 o -8 9 0 191.85 185.85 4.42 o -7 9 0 63.74 67.00 2.79 o -6 9 0 2.05 2.00 1.01 o -5 9 0 96.74 102.22 3.00 o -4 9 0 364.47 359.61 7.14 o -3 9 0 25.47 24.96 2.18 o -2 9 0 5.74 3.03 0.63 o -1 9 0 54.51 54.98 5.11 o 0 9 0 10.48 6.32 1.61 o 1 9 0 84.38 79.27 3.71 o 2 9 0 7.72 4.59 0.67 o 3 9 0 0.83 1.03 0.72 o 4 9 0 108.05 113.77 3.93 o 5 9 0 50.79 50.12 2.04 o 6 9 0 39.14 42.82 2.15 o 7 9 0 39.80 43.01 3.34 o -7 10 0 0.04 -0.02 0.97 o -6 10 0 0.04 -0.31 0.86 o -5 10 0 0.69 0.80 0.85 o -4 10 0 88.89 89.69 2.81 o -3 10 0 49.41 48.22 1.58 o -2 10 0 43.17 46.48 1.91 o -1 10 0 49.56 50.24 5.23 o 0 10 0 31.88 29.56 4.14 o 1 10 0 0.52 0.85 2.31 o 2 10 0 228.90 231.60 6.33 o 3 10 0 13.17 18.08 1.37 o 4 10 0 232.52 256.12 5.46 o 5 10 0 34.36 39.41 2.02 o -5 11 0 3.17 2.31 3.04 o -4 11 0 6.68 5.50 1.74 o -3 11 0 26.62 29.51 1.79 o -2 11 0 1.39 1.84 0.86 o -1 11 0 0.26 -3.41 2.43 o 0 11 0 1.51 5.23 2.92 o 2 11 0 3.18 3.04 1.22 o 1 -12 1 250.91 289.63 13.99 o -4 -11 1 258.73 281.71 5.91 o -3 -11 1 18.18 17.00 1.45 o -2 -11 1 90.07 100.00 3.02 o -1 -11 1 14.29 11.90 1.16 o 0 -11 1 131.28 147.23 3.82 o 1 -11 1 0.05 0.46 0.78 o 2 -11 1 99.66 116.14 5.04 o 3 -11 1 0.32 -0.91 0.78 o 4 -11 1 149.31 162.78 4.03 o 5 -11 1 4.57 4.01 1.10 o 6 -11 1 8.46 11.52 1.46 o -6 -10 1 1.34 1.55 1.10 o -5 -10 1 76.03 78.95 2.62 o -4 -10 1 0.84 1.26 0.84 o -3 -10 1 37.07 36.59 1.57 o -2 -10 1 1.65 1.33 0.68 o -1 -10 1 1.78 3.70 0.62 o 0 -10 1 46.05 38.23 2.24 o 1 -10 1 95.95 100.62 3.13 o 2 -10 1 1.98 2.30 0.69 o 3 -10 1 160.75 153.96 3.62 o 4 -10 1 15.81 12.87 2.33 o 5 -10 1 0.04 -0.61 0.87 o 6 -10 1 39.18 37.32 2.09 o 7 -10 1 6.25 5.47 1.50 o 8 -10 1 19.25 19.67 1.89 o -7 -9 1 12.52 13.80 1.73 o -6 -9 1 117.84 125.40 3.53 o -5 -9 1 11.43 14.42 1.29 o -4 -9 1 200.71 188.49 4.24 o -3 -9 1 8.67 4.93 0.81 o -2 -9 1 20.67 18.98 1.25 o -1 -9 1 3.78 4.12 0.57 o 0 -9 1 0.78 0.70 0.50 o 1 -9 1 44.94 42.62 1.38 o 2 -9 1 3.60 2.95 0.74 o 3 -9 1 586.87 577.06 10.58 o 4 -9 1 0.09 0.34 0.90 o 5 -9 1 99.41 99.40 2.58 o 6 -9 1 82.80 85.28 2.56 o 7 -9 1 0.68 0.74 1.06 o 8 -9 1 189.56 196.55 5.87 o 9 -9 1 36.73 36.52 2.58 o -8 -8 1 19.46 19.46 2.01 o -7 -8 1 7.46 7.06 1.43 o -6 -8 1 143.08 149.53 3.85 o -5 -8 1 157.65 147.87 3.65 o -4 -8 1 50.73 46.85 2.01 o -3 -8 1 105.56 103.60 2.56 o -2 -8 1 120.46 122.53 2.73 o -1 -8 1 85.12 95.87 2.10 o 0 -8 1 299.72 296.30 4.83 o 1 -8 1 401.11 393.00 8.38 o 2 -8 1 204.79 194.04 3.96 o 3 -8 1 760.34 757.09 11.99 o 4 -8 1 260.91 253.90 4.69 o 5 -8 1 13.42 12.23 1.07 o 6 -8 1 237.71 227.30 5.76 o 7 -8 1 25.70 28.51 2.28 o 8 -8 1 32.87 29.08 1.98 o 9 -8 1 72.36 77.81 3.08 o 10 -8 1 74.82 83.09 3.99 o -9 -7 1 5.70 8.90 1.46 o -8 -7 1 90.17 96.00 3.17 o -7 -7 1 16.92 17.52 1.86 o -6 -7 1 5.50 8.21 1.00 o -5 -7 1 18.61 21.92 1.49 o -4 -7 1 426.58 390.28 6.51 o -3 -7 1 35.52 47.83 1.40 o -2 -7 1 2.50 1.76 0.54 o -1 -7 1 1.36 7.03 0.62 o 0 -7 1 38.47 37.71 0.91 o 1 -7 1 30.07 42.87 1.23 o 2 -7 1 123.89 134.71 3.17 o 3 -7 1 711.10 695.66 12.41 o 4 -7 1 102.16 104.61 2.73 o 5 -7 1 33.29 30.23 1.61 o 6 -7 1 0.69 0.60 0.77 o 7 -7 1 64.82 58.82 2.37 o 8 -7 1 57.96 60.89 2.22 o 9 -7 1 14.18 13.86 1.09 o 10 -7 1 83.15 79.89 2.58 o 11 -7 1 13.37 13.00 1.62 o -10 -6 1 7.24 5.10 1.50 o -9 -6 1 287.37 285.09 6.41 o -8 -6 1 2.19 0.49 1.19 o -7 -6 1 23.45 23.38 1.63 o -6 -6 1 5.06 7.36 0.96 o -5 -6 1 323.70 292.44 5.22 o -4 -6 1 314.78 279.80 4.49 o -3 -6 1 416.47 415.43 5.69 o -2 -6 1 141.62 137.35 1.95 o -1 -6 1 583.81 639.36 8.93 o 0 -6 1 108.65 113.71 4.15 o 1 -6 1 69.71 59.24 1.41 o 2 -6 1 115.89 109.08 2.16 o 3 -6 1 39.11 34.35 1.30 o 4 -6 1 14.64 14.08 0.91 o 5 -6 1 110.10 110.20 3.16 o 6 -6 1 150.52 153.62 3.53 o 7 -6 1 25.94 28.16 1.20 o 8 -6 1 72.28 64.36 1.71 o 9 -6 1 1.98 0.22 0.72 o 10 -6 1 142.72 152.29 4.10 o 11 -6 1 251.69 243.82 5.81 o -11 -5 1 13.16 12.24 1.47 o -10 -5 1 126.98 130.15 3.43 o -9 -5 1 22.99 24.68 1.56 o -8 -5 1 258.94 246.03 5.83 o -7 -5 1 104.13 106.09 2.41 o -6 -5 1 553.79 537.32 8.32 o -5 -5 1 0.27 0.67 0.57 o -4 -5 1 769.81 800.48 10.64 o -3 -5 1 488.35 493.13 5.84 o -2 -5 1 1.30 4.04 0.37 o -1 -5 1 138.82 159.47 2.08 o 0 -5 1 731.08 735.95 17.50 o 1 -5 1 421.85 446.87 6.31 o 2 -5 1 8.87 5.86 0.47 o 3 -5 1 1313.74 1398.07 21.37 o 4 -5 1 343.40 381.57 4.65 o 5 -5 1 676.27 646.35 7.73 o 6 -5 1 80.63 82.70 1.93 o 7 -5 1 205.56 192.88 3.66 o 8 -5 1 2.29 2.48 0.67 o 9 -5 1 380.79 382.58 6.00 o 10 -5 1 161.46 152.21 3.57 o 11 -5 1 1.12 1.98 1.02 o 12 -5 1 57.46 57.22 2.49 o -11 -4 1 253.87 241.84 5.79 o -10 -4 1 6.60 5.67 1.18 o -9 -4 1 60.48 57.55 2.21 o -8 -4 1 1310.69 1233.39 17.79 o -7 -4 1 22.23 23.36 1.11 o -6 -4 1 156.11 139.71 2.55 o -5 -4 1 13.63 13.73 0.63 o -4 -4 1 29.84 15.47 0.59 o -3 -4 1 515.38 617.13 8.23 o -2 -4 1 1493.25 1644.84 19.65 o -1 -4 1 33.76 44.72 0.76 o 0 -4 1 445.81 497.51 7.47 o 1 -4 1 1278.07 1488.57 20.35 o 2 -4 1 47.55 47.30 1.08 o 3 -4 1 85.70 97.27 1.44 o 4 -4 1 313.84 358.95 4.20 o 5 -4 1 8.71 9.85 0.60 o 6 -4 1 113.90 107.51 1.81 o 7 -4 1 0.97 0.78 0.55 o 8 -4 1 81.48 65.76 1.73 o 9 -4 1 113.89 127.31 2.77 o 10 -4 1 69.77 74.92 2.36 o 11 -4 1 60.47 62.27 2.43 o 12 -4 1 172.03 174.92 4.08 o -12 -3 1 24.26 27.82 3.14 o -11 -3 1 15.51 13.30 1.23 o -10 -3 1 9.11 7.07 1.08 o -9 -3 1 231.05 229.30 5.28 o -8 -3 1 206.90 202.79 3.69 o -7 -3 1 1.96 2.29 0.55 o -6 -3 1 3.57 3.53 0.49 o -5 -3 1 93.61 96.97 1.53 o -4 -3 1 196.10 189.41 2.31 o -3 -3 1 202.84 208.57 2.30 o -2 -3 1 151.70 151.97 1.67 o -1 -3 1 12.80 18.86 0.58 o 0 -3 1 141.59 135.67 2.20 o 1 -3 1 127.37 124.18 1.67 o 2 -3 1 611.25 626.10 7.19 o 3 -3 1 100.76 84.94 1.34 o 4 -3 1 1491.92 1635.65 17.63 o 5 -3 1 2098.61 2207.26 23.78 o 6 -3 1 9.59 8.60 0.57 o 7 -3 1 916.47 957.36 10.34 o 8 -3 1 157.17 142.75 2.47 o 9 -3 1 201.99 215.87 3.62 o 10 -3 1 3.30 4.18 0.96 o 11 -3 1 234.36 239.73 4.77 o 12 -3 1 41.82 44.02 2.17 o -12 -2 1 27.55 26.90 1.75 o -11 -2 1 0.44 -0.05 0.82 o -10 -2 1 0.54 -1.30 0.71 o -9 -2 1 48.64 50.32 1.70 o -8 -2 1 100.05 95.13 1.91 o -7 -2 1 15.82 14.58 0.76 o -6 -2 1 0.05 0.32 0.44 o -5 -2 1 15.02 15.96 0.69 o -4 -2 1 57.62 66.50 1.30 o -3 -2 1 985.62 994.82 11.35 o -2 -2 1 5.76 13.75 0.44 o -1 -2 1 1138.51 1130.76 11.50 o 0 -2 1 12218.96 11547.06 106.59 o 1 -2 1 121.50 126.39 1.44 o 2 -2 1 4763.02 4675.15 47.03 o 3 -2 1 1541.44 1579.21 16.14 o 4 -2 1 854.98 872.67 9.16 o 5 -2 1 644.98 673.44 7.28 o 6 -2 1 2006.05 2033.63 20.19 o 7 -2 1 5.88 7.66 0.68 o 8 -2 1 500.65 440.26 5.74 o 9 -2 1 212.60 203.24 3.95 o 10 -2 1 68.93 72.20 3.16 o 11 -2 1 31.12 38.96 2.36 o 12 -2 1 0.52 0.20 1.02 o -12 -1 1 66.08 66.31 3.44 o -11 -1 1 31.72 33.82 1.66 o -10 -1 1 0.57 -0.40 0.61 o -9 -1 1 208.41 197.28 3.00 o -8 -1 1 1.36 1.30 0.60 o -7 -1 1 497.42 487.50 6.51 o -6 -1 1 1.39 0.55 0.44 o -5 -1 1 493.64 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