#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224795.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_2224795_Fobs loop_ _publ_author_name 'Sharif, Shahzad' 'Akkurt, Mehmet' 'Khan, Islam Ullah' 'Salariya, Manan Ayub' 'Ahmad, Sarfraz' _publ_section_title ; 7-Benzenesulfonamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octa-2-ene-2-carboxylic acid monohydrate ; _journal_coeditor_code VM2014 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o73 _journal_page_last o74 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.9535 _cell_length_b 15.8248 _cell_length_c 18.4112 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7896 _[local]_cod_data_source_file vm2014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ADCABEN in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.93 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 393.16 395.93 20.32 o 4 0 0 154.40 109.87 32.12 o 6 0 0 1.54 -16.47 37.50 o 1 1 0 6.42 6.58 2.46 o 2 1 0 1429.56 1540.24 26.13 o 3 1 0 104.64 111.98 9.48 o 4 1 0 27.46 17.84 10.84 o 5 1 0 127.50 102.36 21.99 o 6 1 0 9.57 44.52 29.29 o 7 1 0 1.20 17.99 32.39 o 0 2 0 19218.65 11556.73 352.90 o 1 2 0 1968.68 2091.82 28.56 o 2 2 0 1028.27 992.53 21.48 o 3 2 0 35.14 23.52 7.71 o 4 2 0 116.58 137.49 14.22 o 5 2 0 7.47 11.92 18.61 o 6 2 0 79.81 75.51 31.56 o 7 2 0 0.21 -45.57 44.22 o 1 3 0 10347.01 10613.02 115.22 o 2 3 0 13.98 12.73 4.44 o 3 3 0 102.33 126.42 10.27 o 4 3 0 259.07 285.63 15.83 o 5 3 0 12.01 0.22 17.70 o 6 3 0 173.80 238.98 38.92 o 7 3 0 99.67 115.64 39.33 o 0 4 0 14556.44 15548.17 285.61 o 1 4 0 697.65 648.45 13.50 o 2 4 0 50.44 51.94 6.93 o 3 4 0 1284.87 1243.86 29.01 o 4 4 0 5.72 8.98 9.51 o 5 4 0 430.63 386.86 29.93 o 6 4 0 24.32 29.94 29.84 o 7 4 0 30.42 90.10 55.25 o 1 5 0 4454.02 4669.07 60.78 o 2 5 0 112.05 116.32 8.55 o 3 5 0 245.92 260.93 16.95 o 4 5 0 5.88 3.54 10.18 o 5 5 0 662.02 681.39 37.12 o 6 5 0 0.05 -21.84 26.47 o 7 5 0 38.55 36.04 42.55 o 0 6 0 245.81 205.27 18.27 o 1 6 0 5218.43 5584.81 77.85 o 2 6 0 860.73 862.92 19.95 o 3 6 0 245.41 238.66 12.68 o 4 6 0 331.58 354.47 20.05 o 5 6 0 13.99 20.12 17.92 o 6 6 0 24.26 44.74 53.18 o 7 6 0 3.85 -18.76 32.64 o 1 7 0 6601.99 7242.65 99.32 o 2 7 0 2189.04 2101.38 41.80 o 3 7 0 432.53 410.51 18.48 o 4 7 0 602.26 615.92 27.18 o 5 7 0 262.54 270.65 26.87 o 6 7 0 2.94 -16.96 35.03 o 7 7 0 53.35 62.37 36.69 o 0 8 0 289.11 264.89 24.90 o 1 8 0 1403.84 1382.85 29.87 o 2 8 0 29.15 33.68 11.42 o 3 8 0 690.75 687.17 28.06 o 4 8 0 195.69 213.45 20.10 o 5 8 0 1.39 38.15 19.47 o 6 8 0 104.63 102.80 34.11 o 1 9 0 635.11 576.57 20.10 o 2 9 0 1905.37 1884.90 44.22 o 3 9 0 259.03 257.01 20.04 o 4 9 0 69.67 79.15 19.24 o 5 9 0 70.79 68.03 30.30 o 6 9 0 2.87 33.49 30.81 o 0 10 0 849.27 903.22 34.85 o 1 10 0 2.84 4.28 8.56 o 2 10 0 301.50 313.63 19.47 o 3 10 0 1126.89 1159.46 42.89 o 4 10 0 30.84 40.02 17.58 o 5 10 0 0.08 10.50 26.03 o 6 10 0 3.35 54.22 65.39 o 1 11 0 9.99 1.33 12.70 o 2 11 0 116.31 159.82 16.99 o 3 11 0 142.50 141.95 17.43 o 4 11 0 772.86 753.04 39.17 o 5 11 0 224.89 210.86 36.94 o 6 11 0 1.48 -8.72 41.39 o 0 12 0 381.69 338.54 34.36 o 1 12 0 141.75 127.34 15.52 o 2 12 0 546.73 517.88 27.13 o 3 12 0 33.63 40.28 15.45 o 4 12 0 117.44 77.54 40.08 o 5 12 0 2.48 34.74 38.58 o 6 12 0 2.85 -18.05 44.01 o 1 13 0 285.36 317.38 28.83 o 2 13 0 63.84 100.06 22.65 o 3 13 0 34.92 34.91 21.25 o 4 13 0 129.70 168.27 44.84 o 5 13 0 0.18 26.43 43.72 o 0 14 0 87.90 29.52 23.01 o 1 14 0 403.36 349.52 34.67 o 2 14 0 44.53 15.14 20.57 o 3 14 0 69.36 93.24 38.02 o 4 14 0 8.28 10.35 37.98 o 5 14 0 14.14 -72.94 38.80 o 1 15 0 575.53 520.36 38.16 o 2 15 0 132.34 148.52 31.71 o 3 15 0 0.45 20.05 40.26 o 4 15 0 59.40 66.03 47.71 o 0 16 0 427.93 344.05 41.69 o 1 16 0 15.01 32.26 21.78 o 2 16 0 36.56 13.07 31.95 o 3 16 0 1.36 -31.74 39.97 o 4 16 0 17.45 76.76 51.00 o 1 17 0 96.68 121.31 27.35 o 2 17 0 1.17 24.87 24.86 o 3 17 0 4.58 17.05 46.00 o 0 18 0 36.72 45.26 31.89 o 1 18 0 53.56 45.38 25.94 o 2 18 0 63.27 49.27 33.52 o 3 18 0 11.32 -38.77 47.80 o 1 19 0 1.19 -7.44 21.53 o 2 19 0 40.25 35.97 51.14 o 0 20 0 1.38 14.62 51.98 o 1 0 1 11032.33 11765.68 160.87 o 2 0 1 2516.81 2421.80 35.88 o 3 0 1 3664.02 3749.08 69.04 o 4 0 1 700.62 710.32 27.50 o 5 0 1 389.97 373.28 22.30 o 6 0 1 73.88 86.89 32.25 o 7 0 1 27.22 22.98 33.22 o -7 1 1 39.27 178.31 69.83 o -6 1 1 32.18 23.41 28.38 o -5 1 1 49.30 55.55 21.35 o -4 1 1 545.00 526.92 27.30 o -3 1 1 795.46 875.56 21.38 o -2 1 1 79.47 86.42 10.22 o -1 1 1 1900.34 1851.09 25.23 o 1 1 1 1919.63 1881.42 23.34 o 2 1 1 83.49 101.92 6.91 o 3 1 1 796.35 895.35 20.68 o 4 1 1 539.99 504.58 28.70 o 5 1 1 47.49 29.25 24.28 o 6 1 1 29.45 35.41 28.98 o 7 1 1 39.60 15.67 33.25 o -7 2 1 13.16 55.59 36.12 o -6 2 1 5.11 13.50 29.76 o -5 2 1 143.95 163.39 24.08 o -4 2 1 38.80 42.54 13.71 o -3 2 1 1824.73 1957.64 35.53 o -2 2 1 3979.77 3764.64 58.98 o -1 2 1 431.49 423.95 9.71 o 0 2 1 4589.28 4351.64 52.07 o 1 2 1 411.96 406.25 9.75 o 2 2 1 3976.10 3796.48 55.05 o 3 2 1 1817.04 1971.10 34.53 o 4 2 1 38.59 40.64 11.18 o 5 2 1 146.53 153.69 36.21 o 6 2 1 4.36 -28.89 26.05 o 7 2 1 13.74 23.86 33.54 o -7 3 1 61.54 104.31 78.43 o -6 3 1 40.93 41.31 31.47 o -5 3 1 155.36 181.40 25.47 o -4 3 1 1272.53 1200.66 40.30 o -3 3 1 1458.66 1477.99 30.19 o -2 3 1 4644.56 4782.41 61.66 o -1 3 1 4225.26 4571.06 53.67 o 0 3 1 3602.34 3314.77 41.70 o 1 3 1 4247.37 4609.29 53.24 o 2 3 1 4604.52 4759.02 93.98 o 3 3 1 1489.37 1489.27 29.24 o 4 3 1 1253.73 1234.82 32.72 o 5 3 1 157.14 151.84 22.91 o 6 3 1 43.11 11.69 61.85 o 7 3 1 63.80 28.57 34.56 o -7 4 1 4.51 -1.63 32.61 o -6 4 1 26.57 97.36 38.12 o -5 4 1 531.73 547.98 34.58 o -4 4 1 616.51 600.55 22.11 o -3 4 1 639.77 660.17 24.82 o -2 4 1 1418.26 1478.79 25.83 o -1 4 1 3086.66 3087.75 39.49 o 0 4 1 12527.42 13867.60 160.48 o 1 4 1 3123.09 3085.82 38.71 o 2 4 1 1413.45 1421.05 42.47 o 3 4 1 640.31 633.82 16.45 o 4 4 1 615.03 608.13 20.95 o 5 4 1 533.37 486.77 31.47 o 6 4 1 25.54 38.44 29.39 o 7 4 1 4.49 -4.92 31.91 o -7 5 1 0.96 26.73 33.88 o -6 5 1 200.33 264.03 40.73 o -5 5 1 26.77 44.92 24.41 o -4 5 1 952.03 925.92 27.69 o -3 5 1 271.75 295.10 14.91 o -2 5 1 260.64 227.07 11.04 o -1 5 1 2383.10 2495.17 37.09 o 0 5 1 1320.04 1286.97 23.96 o 1 5 1 2403.71 2480.17 31.21 o 2 5 1 247.15 238.33 15.58 o 3 5 1 276.96 294.57 12.66 o 4 5 1 945.21 961.82 29.33 o 5 5 1 24.95 11.72 16.91 o 6 5 1 199.65 250.44 39.30 o 7 5 1 1.03 -47.05 28.73 o -7 6 1 53.29 87.40 39.75 o -6 6 1 14.86 31.77 30.39 o -5 6 1 147.45 159.79 46.81 o -4 6 1 476.90 542.83 33.68 o -3 6 1 324.62 333.88 14.84 o -2 6 1 1090.85 1112.70 23.59 o -1 6 1 713.82 748.97 19.66 o 0 6 1 11.69 22.15 7.35 o 1 6 1 688.93 701.09 16.41 o 2 6 1 1079.55 1061.84 22.56 o 3 6 1 315.46 321.74 14.82 o 4 6 1 473.83 450.11 29.03 o 5 6 1 155.10 150.64 21.69 o 6 6 1 13.32 10.86 27.22 o 7 6 1 53.95 105.07 36.62 o -7 7 1 29.05 66.68 39.03 o -6 7 1 15.34 1.32 72.50 o -5 7 1 117.37 86.26 33.01 o -4 7 1 1364.95 1326.44 49.92 o -3 7 1 30.24 15.18 11.24 o -2 7 1 44.60 27.45 10.05 o -1 7 1 365.11 404.20 15.91 o 0 7 1 7532.65 7600.96 103.06 o 1 7 1 380.55 424.64 13.64 o 2 7 1 45.22 38.54 13.35 o 3 7 1 26.75 10.34 10.75 o 4 7 1 1341.82 1198.34 32.97 o 5 7 1 113.95 72.56 19.35 o 6 7 1 14.82 36.83 29.16 o 7 7 1 28.58 23.38 39.45 o -6 8 1 0.40 -6.29 29.31 o -5 8 1 93.30 124.49 32.33 o -4 8 1 131.23 132.29 16.36 o -3 8 1 117.56 128.53 14.74 o -2 8 1 1745.73 1763.61 54.53 o -1 8 1 39.31 39.12 9.42 o 0 8 1 671.84 680.79 19.78 o 1 8 1 33.38 30.04 8.71 o 2 8 1 1755.95 1770.44 37.99 o 3 8 1 122.05 149.12 13.66 o 4 8 1 130.30 138.35 24.08 o 5 8 1 93.52 120.42 21.15 o 6 8 1 0.22 10.24 27.59 o -6 9 1 62.25 68.40 34.57 o -5 9 1 11.78 8.18 44.19 o -4 9 1 229.79 222.11 21.74 o -3 9 1 238.36 290.59 24.32 o -2 9 1 42.85 43.56 11.72 o -1 9 1 83.71 76.58 11.07 o 0 9 1 27.83 16.12 8.34 o 1 9 1 78.64 64.43 9.87 o 2 9 1 45.23 36.85 10.79 o 3 9 1 238.12 253.18 17.38 o 4 9 1 230.52 238.65 22.61 o 5 9 1 13.37 26.20 18.44 o 6 9 1 62.31 146.98 36.36 o -6 10 1 4.07 21.24 31.43 o -5 10 1 148.81 114.37 32.60 o -4 10 1 350.12 346.68 50.98 o -3 10 1 263.06 256.85 19.74 o -2 10 1 317.74 298.69 19.12 o -1 10 1 135.00 162.68 14.10 o 0 10 1 42.85 53.94 10.29 o 1 10 1 144.13 183.81 22.74 o 2 10 1 315.80 292.71 19.96 o 3 10 1 250.43 258.66 19.51 o 4 10 1 350.00 357.96 65.42 o 5 10 1 145.62 149.84 32.71 o 6 10 1 4.33 6.27 38.89 o -6 11 1 5.32 23.00 46.31 o -5 11 1 35.36 20.01 32.37 o -4 11 1 172.97 150.89 32.56 o -3 11 1 389.34 453.28 25.11 o -2 11 1 411.45 483.51 23.92 o -1 11 1 400.48 385.30 21.64 o 0 11 1 518.32 544.43 23.65 o 1 11 1 385.98 368.68 19.03 o 2 11 1 416.42 407.96 22.14 o 3 11 1 389.17 383.41 22.45 o 4 11 1 173.93 220.43 24.40 o 5 11 1 35.23 6.87 35.06 o 6 11 1 5.34 -44.34 40.14 o -6 12 1 22.17 -29.44 47.80 o -5 12 1 383.29 304.25 55.19 o -4 12 1 20.72 46.35 43.22 o -3 12 1 84.89 91.51 18.01 o -2 12 1 230.51 241.17 20.76 o -1 12 1 177.94 160.24 15.61 o 0 12 1 82.09 79.92 14.47 o 1 12 1 187.54 201.34 16.88 o 2 12 1 231.36 223.55 19.82 o 3 12 1 83.28 77.04 16.24 o 4 12 1 19.74 -43.43 30.61 o 5 12 1 384.46 271.29 51.32 o 6 12 1 22.46 16.93 45.04 o -5 13 1 64.41 70.33 47.04 o -4 13 1 100.54 81.21 42.58 o -3 13 1 341.97 318.68 48.98 o -2 13 1 1.20 -13.59 17.20 o -1 13 1 208.48 241.85 26.80 o 0 13 1 20.32 5.59 15.85 o 1 13 1 205.55 244.40 25.33 o 2 13 1 0.88 9.99 15.58 o 3 13 1 342.34 319.32 63.65 o 4 13 1 102.69 117.55 39.72 o 5 13 1 63.19 8.81 40.34 o -5 14 1 38.21 53.01 46.96 o -4 14 1 0.36 4.47 38.25 o -3 14 1 21.56 41.22 27.45 o -2 14 1 723.84 760.11 56.91 o -1 14 1 240.01 239.32 28.51 o 0 14 1 58.24 68.35 21.00 o 1 14 1 238.06 278.63 33.69 o 2 14 1 714.59 700.17 42.26 o 3 14 1 22.38 42.52 37.12 o 4 14 1 0.34 20.02 36.97 o 5 14 1 37.99 16.69 43.27 o -4 15 1 34.65 -6.96 40.39 o -3 15 1 59.81 55.03 43.46 o -2 15 1 38.56 62.97 23.99 o -1 15 1 28.98 48.87 21.93 o 0 15 1 7.66 10.06 15.31 o 1 15 1 30.69 20.09 20.97 o 2 15 1 36.85 47.14 23.80 o 3 15 1 61.22 -56.86 33.02 o 4 15 1 33.41 -0.70 42.04 o -4 16 1 47.24 124.30 56.28 o -3 16 1 29.94 -43.46 38.22 o -2 16 1 35.41 21.05 23.59 o -1 16 1 8.61 -5.82 21.28 o 0 16 1 20.04 9.64 17.64 o 1 16 1 8.43 0.60 20.20 o 2 16 1 33.53 0.38 21.85 o 3 16 1 30.68 -9.27 36.47 o 4 16 1 46.38 72.25 50.71 o -3 17 1 51.02 41.80 45.62 o -2 17 1 5.71 2.93 23.22 o -1 17 1 67.34 54.00 26.42 o 0 17 1 247.67 314.85 30.46 o 1 17 1 66.09 76.68 25.78 o 2 17 1 5.71 1.94 28.04 o 3 17 1 52.28 104.83 51.19 o -3 18 1 21.09 -42.93 44.85 o -2 18 1 43.92 30.28 31.22 o -1 18 1 39.51 46.10 27.16 o 0 18 1 36.24 38.67 22.26 o 1 18 1 39.26 41.02 22.19 o 2 18 1 43.29 28.07 45.76 o 3 18 1 22.18 9.29 48.45 o -2 19 1 69.99 69.32 52.30 o -1 19 1 2.14 -8.21 26.15 o 0 19 1 3.73 -13.52 23.71 o 1 19 1 2.32 -14.39 21.52 o 2 19 1 70.49 51.99 55.01 o 0 20 1 64.76 110.06 41.53 o 1 0 2 7.88 -2.74 4.17 o 2 0 2 1258.13 1304.34 29.75 o 3 0 2 1121.63 1025.59 41.59 o 4 0 2 87.53 105.46 13.13 o 5 0 2 59.88 45.27 17.41 o 6 0 2 96.36 164.36 35.49 o 7 0 2 50.30 79.45 39.01 o -7 1 2 22.00 15.28 32.10 o -6 1 2 131.18 174.87 40.89 o -5 1 2 125.42 133.56 18.75 o -4 1 2 884.44 914.40 25.23 o -3 1 2 785.60 743.31 19.81 o -2 1 2 2561.94 2506.92 41.77 o -1 1 2 2533.96 2348.46 31.58 o 0 1 2 108.80 89.22 3.79 o 1 1 2 2508.62 2389.37 31.14 o 2 1 2 2567.85 2466.90 39.07 o 3 1 2 789.83 724.63 22.07 o 4 1 2 870.10 902.54 41.60 o 5 1 2 123.88 121.56 18.05 o 6 1 2 129.84 173.94 48.66 o 7 1 2 22.20 27.74 32.42 o -7 2 2 8.56 30.72 33.49 o -6 2 2 9.49 52.32 31.09 o -5 2 2 323.99 374.76 30.29 o -4 2 2 68.92 71.97 11.51 o -3 2 2 212.87 214.82 12.43 o -2 2 2 611.06 557.81 16.10 o -1 2 2 120.25 115.48 6.46 o 0 2 2 927.46 861.53 11.92 o 1 2 2 116.09 132.83 8.24 o 2 2 2 610.75 612.94 16.07 o 3 2 2 229.59 213.29 10.61 o 4 2 2 67.18 78.82 12.31 o 5 2 2 323.16 320.20 35.99 o 6 2 2 9.54 4.65 27.45 o 7 2 2 8.73 -23.12 40.85 o -7 3 2 29.35 -15.03 39.36 o -6 3 2 18.09 28.88 29.70 o -5 3 2 61.30 61.00 21.95 o -4 3 2 52.91 73.51 11.87 o -3 3 2 140.17 127.64 12.09 o -2 3 2 1355.07 1347.45 24.85 o -1 3 2 2248.02 2171.19 29.77 o 0 3 2 3757.04 3664.09 40.25 o 1 3 2 2286.20 2216.59 29.38 o 2 3 2 1338.37 1329.25 25.42 o 3 3 2 143.06 131.02 8.71 o 4 3 2 50.09 33.53 11.30 o 5 3 2 63.00 80.68 19.39 o 6 3 2 17.98 29.26 32.09 o 7 3 2 30.24 45.40 33.58 o -7 4 2 27.07 62.39 37.03 o -6 4 2 52.04 66.13 31.68 o -5 4 2 599.34 629.03 50.27 o -4 4 2 177.93 195.89 15.19 o -3 4 2 1050.26 1034.33 25.82 o -2 4 2 107.40 118.90 8.92 o -1 4 2 120.19 111.88 8.26 o 0 4 2 123.62 145.91 7.01 o 1 4 2 123.40 124.29 12.66 o 2 4 2 100.39 111.73 8.98 o 3 4 2 1056.96 1084.00 28.86 o 4 4 2 177.24 179.85 17.39 o 5 4 2 601.45 582.21 32.14 o 6 4 2 51.42 59.99 29.18 o 7 4 2 26.18 62.94 34.97 o -7 5 2 2.51 38.50 42.45 o -6 5 2 228.64 220.10 39.83 o -5 5 2 86.76 34.06 26.07 o -4 5 2 39.03 24.22 11.34 o -3 5 2 247.34 275.49 13.79 o -2 5 2 1350.23 1421.53 29.77 o -1 5 2 3215.86 3160.44 45.28 o 0 5 2 209.57 236.34 9.80 o 1 5 2 3226.57 3179.35 39.91 o 2 5 2 1318.62 1319.89 31.64 o 3 5 2 250.99 277.84 18.99 o 4 5 2 40.26 31.01 9.91 o 5 5 2 85.25 66.93 19.61 o 6 5 2 228.00 251.51 36.96 o 7 5 2 2.20 48.56 54.56 o -7 6 2 30.08 -1.09 39.62 o -6 6 2 42.53 43.32 37.71 o -5 6 2 49.76 35.56 26.32 o -4 6 2 345.46 342.46 19.56 o -3 6 2 519.39 515.79 18.33 o -2 6 2 224.61 202.72 11.78 o -1 6 2 819.58 808.23 19.61 o 0 6 2 35.97 41.99 7.41 o 1 6 2 811.04 812.99 17.39 o 2 6 2 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