#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181033 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/13/2211347.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_2211347_Fobs loop_ _publ_author_name 'Gayathri, D.' 'Jeyam, M.' 'Raaman, N.' 'Velmurugan, D.' 'Ravikumar, K.' _publ_section_title ; 6-Methoxy-1,3-benzoxazol-2(3H)-one ; _journal_coeditor_code CI2236 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5950 _journal_page_last o5952 _journal_volume 62 _journal_year 2006 _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 108.796 _cell_angle_gamma 90.000 _cell_length_a 12.4251 _cell_length_b 3.9154 _cell_length_c 16.0231 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file ci2236Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AV04m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 2 0 0 51.55 52.77 0.76 o 4 0 0 224.01 194.85 3.12 o 6 0 0 475.00 487.39 5.29 o 8 0 0 427.45 397.82 13.86 o 10 0 0 170.95 168.95 3.85 o 12 0 0 9.63 12.04 0.77 o 1 1 0 2732.15 2687.34 27.48 o 2 1 0 2876.51 2856.32 20.71 o 3 1 0 1.42 0.77 0.08 o 4 1 0 145.92 155.48 1.31 o 5 1 0 30.68 30.06 0.37 o 6 1 0 81.48 83.91 0.92 o 7 1 0 121.97 126.91 1.31 o 8 1 0 79.83 66.78 1.74 o 9 1 0 194.26 197.37 2.11 o 10 1 0 259.10 256.90 2.97 o 11 1 0 16.19 11.92 0.49 o 12 1 0 4.66 4.75 0.35 o 13 1 0 0.27 0.68 0.22 o 0 2 0 650.80 633.06 6.79 o 2 2 0 6.92 7.34 0.18 o 3 2 0 7.34 6.63 0.22 o 4 2 0 6.91 6.89 0.20 o 5 2 0 40.62 44.79 0.70 o 6 2 0 0.02 0.08 0.09 o 7 2 0 111.46 107.32 1.31 o 8 2 0 11.76 11.39 0.37 o 9 2 0 141.19 139.68 1.71 o 10 2 0 202.53 201.21 2.28 o 11 2 0 43.34 41.53 1.04 o 12 2 0 4.04 3.46 0.34 o 1 3 0 19.05 20.27 0.73 o 2 3 0 36.61 35.49 0.65 o 3 3 0 2.36 2.57 0.22 o 4 3 0 33.15 32.09 0.68 o 5 3 0 23.03 21.06 0.79 o 6 3 0 32.09 28.67 0.80 o 7 3 0 3.13 3.02 0.34 o 8 3 0 0.14 0.30 0.21 o 9 3 0 9.95 11.42 0.58 o 10 3 0 22.65 22.60 1.11 o 0 4 0 17.25 18.06 0.73 o 1 4 0 7.24 6.75 0.37 o 2 4 0 13.52 13.15 0.50 o 3 4 0 9.19 8.82 0.46 o 4 4 0 1.36 1.64 0.27 o 5 4 0 7.80 8.23 0.53 o 6 4 0 4.88 4.53 0.42 o 7 4 0 7.88 8.82 0.60 o -13 0 1 0.11 0.34 0.29 o -11 0 1 100.74 89.08 2.17 o -9 0 1 39.49 38.05 0.94 o -7 0 1 1310.07 1541.61 18.62 o -5 0 1 776.46 819.65 8.62 o -3 0 1 800.64 712.86 7.46 o -1 0 1 1924.64 1887.05 68.93 o 1 0 1 1956.73 1911.93 20.47 o 3 0 1 53.83 70.21 0.90 o 5 0 1 1295.80 1388.07 14.42 o 7 0 1 45.83 51.00 0.83 o 9 0 1 92.87 90.44 1.65 o 11 0 1 61.25 60.22 1.73 o 13 0 1 2.50 4.13 0.62 o -13 1 1 19.92 19.89 0.72 o -12 1 1 0.63 0.63 0.18 o -11 1 1 193.83 187.40 2.44 o -10 1 1 82.45 80.05 1.27 o -9 1 1 0.96 0.45 0.14 o -8 1 1 58.34 51.18 0.77 o -7 1 1 48.64 43.73 0.60 o -6 1 1 548.32 625.47 4.77 o -5 1 1 308.71 305.04 2.41 o -4 1 1 0.50 0.39 0.07 o -3 1 1 307.30 314.45 2.43 o -2 1 1 97.62 100.68 0.85 o -1 1 1 2633.57 2570.39 20.82 o 0 1 1 2668.28 2709.95 27.87 o 1 1 1 22.78 23.46 0.28 o 2 1 1 293.72 266.33 2.06 o 3 1 1 200.24 214.03 1.71 o 4 1 1 4.98 5.38 0.15 o 5 1 1 962.30 1012.39 8.07 o 6 1 1 335.93 368.64 3.16 o 7 1 1 1.31 1.91 0.14 o 8 1 1 98.43 98.73 1.48 o 9 1 1 0.21 0.41 0.15 o 10 1 1 0.56 0.90 0.20 o 11 1 1 17.68 19.10 0.66 o 12 1 1 2.17 0.86 0.33 o 13 1 1 4.72 6.66 0.49 o -12 2 1 10.41 10.91 0.51 o -11 2 1 11.72 11.32 0.50 o -10 2 1 71.32 69.39 1.08 o -9 2 1 21.05 22.50 0.56 o -8 2 1 23.05 22.48 0.52 o -7 2 1 0.04 0.09 0.12 o -6 2 1 233.29 233.58 4.07 o -5 2 1 401.99 392.78 3.12 o -4 2 1 208.00 205.81 1.86 o -3 2 1 154.93 158.22 1.38 o -2 2 1 104.94 104.46 1.01 o -1 2 1 466.17 479.92 3.97 o 0 2 1 62.89 62.62 0.72 o 1 2 1 38.25 35.66 0.51 o 2 2 1 71.17 64.64 0.68 o 3 2 1 132.47 125.72 1.16 o 4 2 1 157.28 145.55 1.33 o 5 2 1 14.99 15.69 0.46 o 6 2 1 127.16 129.24 1.67 o 7 2 1 6.64 6.43 0.30 o 8 2 1 39.56 38.20 1.03 o 9 2 1 330.90 340.92 3.42 o 10 2 1 19.91 21.48 0.57 o 11 2 1 93.16 90.63 2.51 o 12 2 1 1.44 2.06 0.28 o -10 3 1 8.21 8.16 0.54 o -9 3 1 34.36 34.16 1.13 o -8 3 1 22.50 24.45 0.77 o -7 3 1 8.05 7.87 0.46 o -6 3 1 0.27 0.32 0.18 o -5 3 1 57.79 58.59 1.54 o -4 3 1 128.07 123.21 1.65 o -3 3 1 1.61 1.69 0.18 o -2 3 1 42.54 41.26 0.71 o -1 3 1 25.21 23.81 0.51 o 0 3 1 30.87 32.38 0.64 o 1 3 1 53.54 52.94 0.83 o 2 3 1 18.64 17.22 0.45 o 3 3 1 105.91 103.32 1.29 o 4 3 1 6.53 5.99 0.41 o 5 3 1 58.14 53.55 1.13 o 6 3 1 1.88 1.87 0.26 o 7 3 1 20.24 20.78 0.68 o 8 3 1 0.05 0.14 0.18 o 9 3 1 43.42 44.66 1.18 o 10 3 1 101.91 106.34 1.95 o -7 4 1 6.61 7.84 0.55 o -6 4 1 5.27 4.70 0.42 o -5 4 1 17.15 17.03 0.66 o -4 4 1 0.68 1.09 0.23 o -3 4 1 0.20 0.36 0.18 o -2 4 1 0.09 0.22 0.18 o -1 4 1 49.88 50.50 1.01 o 0 4 1 17.05 16.09 0.55 o 1 4 1 0.03 0.07 0.13 o 2 4 1 31.65 29.76 0.82 o 3 4 1 10.98 13.02 0.58 o 4 4 1 28.01 26.80 0.84 o 5 4 1 0.10 0.94 0.25 o 6 4 1 16.31 18.29 0.81 o -14 0 2 4.93 7.74 0.77 o -12 0 2 90.84 78.46 2.08 o -10 0 2 122.59 127.85 3.28 o -8 0 2 0.11 0.39 0.10 o -6 0 2 80.04 80.33 1.56 o -4 0 2 284.31 283.90 3.11 o -2 0 2 0.42 1.37 0.08 o 0 0 2 242.43 230.13 3.53 o 2 0 2 154.04 136.97 1.57 o 4 0 2 77.01 81.17 1.07 o 6 0 2 645.56 765.30 8.18 o 8 0 2 32.93 27.82 0.79 o 10 0 2 513.98 465.16 6.30 o 12 0 2 35.96 33.95 1.85 o -14 1 2 7.30 9.12 0.58 o -13 1 2 0.04 0.07 0.21 o -12 1 2 16.79 15.50 0.63 o -11 1 2 6.45 5.85 0.49 o -10 1 2 761.78 783.43 7.04 o -9 1 2 204.42 200.33 2.12 o -8 1 2 2.68 4.96 0.24 o -7 1 2 106.34 120.96 1.13 o -6 1 2 1.58 0.72 0.12 o -5 1 2 82.05 84.40 0.87 o -4 1 2 3.63 5.93 0.16 o -3 1 2 514.91 481.87 3.65 o -2 1 2 88.60 81.28 0.72 o -1 1 2 5235.76 5471.34 42.22 o 0 1 2 6594.71 6815.11 64.67 o 1 1 2 209.80 198.17 1.57 o 2 1 2 25.21 29.08 0.34 o 3 1 2 24.08 20.64 0.27 o 4 1 2 700.36 727.04 5.85 o 5 1 2 528.76 582.39 4.78 o 6 1 2 49.54 49.36 0.65 o 7 1 2 4.61 6.10 0.26 o 8 1 2 63.45 62.42 0.82 o 9 1 2 0.72 0.42 0.16 o 10 1 2 218.29 195.18 2.42 o 11 1 2 0.08 0.33 0.18 o 12 1 2 1.00 1.25 0.23 o 13 1 2 0.25 0.67 0.23 o -13 2 2 0.00 0.09 0.19 o -12 2 2 13.51 16.01 0.56 o -11 2 2 17.76 18.08 0.52 o -10 2 2 212.71 209.20 2.33 o -9 2 2 13.74 13.90 0.42 o -8 2 2 0.32 0.47 0.12 o -7 2 2 23.94 23.07 0.50 o -6 2 2 195.75 196.39 2.00 o -5 2 2 0.65 0.25 0.14 o -4 2 2 184.60 180.34 1.56 o -3 2 2 135.40 140.16 1.36 o -2 2 2 312.60 313.04 2.69 o -1 2 2 617.61 646.44 5.26 o 0 2 2 1528.58 1526.99 12.02 o 1 2 2 448.53 459.50 3.56 o 2 2 2 85.73 90.01 0.88 o 3 2 2 18.47 17.41 0.32 o 4 2 2 22.82 20.57 0.37 o 5 2 2 2.55 2.70 0.17 o 6 2 2 122.69 122.15 1.31 o 7 2 2 26.69 24.81 0.54 o 8 2 2 2.41 2.26 0.22 o 9 2 2 39.15 39.71 1.00 o 10 2 2 53.76 53.20 1.23 o 11 2 2 0.14 0.73 0.20 o 12 2 2 10.92 12.24 0.56 o -11 3 2 32.91 33.31 0.97 o -10 3 2 10.63 11.26 0.59 o -9 3 2 11.17 11.24 0.56 o -8 3 2 7.37 7.98 0.48 o -7 3 2 15.89 13.52 0.56 o -6 3 2 0.00 0.15 0.16 o -5 3 2 19.51 18.56 0.52 o -4 3 2 38.89 38.06 1.02 o -3 3 2 11.37 11.81 0.36 o -2 3 2 26.25 25.64 0.54 o -1 3 2 0.44 0.65 0.15 o 0 3 2 82.24 81.30 1.11 o 1 3 2 31.07 28.07 0.66 o 2 3 2 2.68 3.43 0.23 o 3 3 2 96.76 90.25 1.38 o 4 3 2 66.11 64.92 1.30 o 5 3 2 21.97 24.77 0.72 o 6 3 2 0.00 -0.21 0.15 o 7 3 2 7.93 7.73 0.55 o 8 3 2 120.77 121.01 2.37 o 9 3 2 3.06 2.71 0.39 o 10 3 2 0.21 0.72 0.26 o -7 4 2 6.71 8.37 0.55 o -6 4 2 4.40 4.63 0.41 o -5 4 2 0.14 0.46 0.22 o -4 4 2 0.61 0.67 0.22 o -3 4 2 9.97 10.05 0.46 o -2 4 2 0.04 0.38 0.18 o -1 4 2 0.07 0.16 0.17 o 0 4 2 0.94 0.89 0.17 o 1 4 2 4.52 4.91 0.33 o 2 4 2 2.86 3.10 0.31 o 3 4 2 9.24 9.25 0.53 o 4 4 2 27.75 26.39 1.11 o 5 4 2 0.01 0.03 0.21 o 6 4 2 0.44 1.00 0.28 o -13 0 3 4.51 3.19 0.53 o -11 0 3 504.09 514.75 8.35 o -9 0 3 921.70 947.82 12.04 o -7 0 3 22.33 30.89 1.34 o -5 0 3 1058.99 1113.94 11.64 o -3 0 3 2797.21 2653.89 27.27 o -1 0 3 10559.64 10215.67 212.64 o 1 0 3 3343.58 3357.50 34.48 o 3 0 3 29.83 23.83 0.41 o 5 0 3 87.01 91.24 1.22 o 7 0 3 1.21 3.93 0.51 o 9 0 3 272.42 276.30 4.02 o 11 0 3 4.62 2.23 0.48 o 13 0 3 1.91 2.26 0.48 o -14 1 3 2.41 3.66 0.41 o -13 1 3 8.27 7.43 0.48 o -12 1 3 2.36 3.72 0.36 o -11 1 3 48.94 46.82 1.08 o -10 1 3 69.91 70.42 1.13 o -9 1 3 1.82 2.55 0.21 o -8 1 3 0.92 0.62 0.11 o -7 1 3 902.78 926.73 7.43 o -6 1 3 3.66 5.85 0.20 o -5 1 3 189.54 184.87 1.66 o -4 1 3 220.48 233.84 2.01 o -3 1 3 39.41 29.77 0.38 o -2 1 3 14.88 16.84 0.30 o -1 1 3 13582.08 13275.23 177.89 o 0 1 3 3033.30 3152.15 24.32 o 1 1 3 78.07 74.49 0.74 o 2 1 3 68.32 71.47 0.69 o 3 1 3 81.96 92.64 0.87 o 4 1 3 0.14 0.31 0.08 o 5 1 3 105.64 118.67 1.21 o 6 1 3 232.30 242.24 2.21 o 7 1 3 4.50 4.19 0.31 o 8 1 3 34.73 35.05 0.66 o 9 1 3 134.68 127.24 1.73 o 10 1 3 62.45 52.95 1.02 o 11 1 3 13.10 13.36 0.51 o 12 1 3 0.20 0.69 0.21 o -13 2 3 0.07 1.05 0.23 o -12 2 3 14.99 14.24 0.55 o -11 2 3 94.96 88.17 1.54 o -10 2 3 24.74 21.89 0.56 o -9 2 3 0.06 0.19 0.12 o -8 2 3 1.99 1.98 0.19 o -7 2 3 41.40 40.71 0.68 o -6 2 3 70.33 74.94 1.20 o -5 2 3 331.61 344.93 2.98 o -4 2 3 38.71 35.21 0.60 o -3 2 3 121.65 111.20 1.04 o -2 2 3 6.26 6.40 0.21 o -1 2 3 279.90 277.99 2.42 o 0 2 3 767.51 760.70 6.16 o 1 2 3 5.98 9.38 0.21 o 2 2 3 203.78 209.67 1.78 o 3 2 3 5.64 5.04 0.19 o 4 2 3 24.48 22.86 0.37 o 5 2 3 18.51 17.32 0.43 o 6 2 3 8.33 8.15 0.29 o 7 2 3 54.18 51.91 1.06 o 8 2 3 140.26 139.50 1.82 o 9 2 3 1.80 2.37 0.24 o 10 2 3 28.07 27.33 0.74 o 11 2 3 2.77 2.80 0.31 o -11 3 3 16.97 17.95 0.92 o -10 3 3 8.16 9.12 0.54 o -9 3 3 0.83 1.06 0.25 o -8 3 3 18.22 17.13 0.63 o -7 3 3 3.66 3.39 0.33 o -6 3 3 66.83 61.49 1.21 o -5 3 3 2.43 2.54 0.24 o -4 3 3 1.83 2.85 0.40 o -3 3 3 12.90 12.40 0.47 o -2 3 3 29.71 27.50 0.58 o -1 3 3 106.71 100.88 1.27 o 0 3 3 20.23 21.51 0.50 o 1 3 3 78.39 74.83 1.04 o 2 3 3 4.36 3.84 0.25 o 3 3 3 2.18 1.96 0.21 o 4 3 3 41.38 38.89 0.80 o 5 3 3 0.09 0.33 0.16 o 6 3 3 146.18 148.27 2.23 o 7 3 3 0.01 -0.12 0.18 o 8 3 3 21.31 22.68 0.89 o 9 3 3 39.38 38.52 1.06 o -7 4 3 2.12 2.17 0.32 o -6 4 3 3.07 3.24 0.37 o -5 4 3 8.60 9.87 0.79 o -4 4 3 4.13 3.72 0.33 o -3 4 3 30.99 30.53 0.78 o -2 4 3 1.16 1.50 0.33 o -1 4 3 1.24 1.50 0.25 o 0 4 3 9.98 9.07 0.42 o 1 4 3 8.49 9.19 0.42 o 2 4 3 1.72 1.41 0.27 o 3 4 3 0.92 1.23 0.25 o 4 4 3 7.52 7.37 0.59 o 5 4 3 34.22 32.97 0.95 o 6 4 3 5.21 5.96 0.49 o -14 0 4 35.07 37.38 1.45 o -12 0 4 50.14 43.09 1.45 o -10 0 4 581.51 552.36 8.78 o -8 0 4 351.65 408.90 5.47 o -6 0 4 897.77 966.72 10.17 o -4 0 4 2759.15 2796.51 28.74 o -2 0 4 14.94 25.20 0.39 o 0 0 4 638.75 646.96 7.97 o 2 0 4 752.88 807.50 8.46 o 4 0 4 2507.97 2685.93 27.65 o 6 0 4 37.48 38.70 0.88 o 8 0 4 198.91 192.64 2.96 o 10 0 4 39.45 42.31 1.16 o 12 0 4 10.02 11.52 0.82 o -14 1 4 1.84 2.78 0.36 o -13 1 4 3.42 4.12 0.39 o -12 1 4 44.67 41.44 1.03 o -11 1 4 251.52 252.18 2.95 o -10 1 4 105.30 105.00 1.35 o -9 1 4 16.29 14.77 0.43 o -8 1 4 76.51 74.93 0.95 o -7 1 4 83.89 98.42 1.05 o -6 1 4 378.28 357.22 3.03 o -5 1 4 85.04 96.05 0.97 o -4 1 4 356.00 396.53 3.27 o -3 1 4 136.86 134.36 1.15 o -2 1 4 34.17 30.93 0.36 o -1 1 4 172.80 175.65 1.44 o 0 1 4 1111.91 1164.48 9.22 o 1 1 4 304.52 327.07 2.54 o 2 1 4 44.06 45.03 0.57 o 3 1 4 200.91 210.28 1.73 o 4 1 4 259.23 258.57 2.10 o 5 1 4 291.25 321.60 2.83 o 6 1 4 1.76 2.33 0.17 o 7 1 4 114.62 111.02 1.24 o 8 1 4 92.62 93.96 1.25 o 9 1 4 32.60 32.93 0.78 o 10 1 4 215.51 200.92 2.53 o 11 1 4 0.11 0.89 0.23 o 12 1 4 5.54 6.78 0.44 o -13 2 4 12.68 13.89 0.63 o -12 2 4 4.72 5.18 0.37 o -11 2 4 7.44 8.28 0.40 o -10 2 4 3.82 3.74 0.27 o -9 2 4 16.14 15.16 0.44 o -8 2 4 0.31 0.56 0.14 o -7 2 4 111.03 113.31 1.31 o -6 2 4 23.54 20.43 0.57 o -5 2 4 126.99 133.60 1.35 o -4 2 4 119.52 124.54 1.15 o -3 2 4 12.64 13.51 0.27 o -2 2 4 142.20 137.33 1.35 o -1 2 4 87.85 71.82 0.82 o 0 2 4 247.28 258.11 2.29 o 1 2 4 70.78 63.61 0.69 o 2 2 4 26.72 27.76 0.40 o 3 2 4 67.20 61.82 0.70 o 4 2 4 127.94 118.33 1.26 o 5 2 4 207.54 213.16 2.06 o 6 2 4 78.91 77.77 0.98 o 7 2 4 89.83 87.91 1.19 o 8 2 4 1.58 1.58 0.21 o 9 2 4 6.56 6.81 0.43 o 10 2 4 28.89 28.57 0.78 o 11 2 4 5.32 6.08 0.43 o -11 3 4 10.68 13.02 0.63 o -10 3 4 1.54 2.81 0.36 o -9 3 4 47.05 47.69 1.11 o -8 3 4 39.27 36.57 0.94 o -7 3 4 44.03 42.58 1.00 o -6 3 4 58.74 57.48 1.02 o -5 3 4 0.53 0.35 0.14 o -4 3 4 0.21 0.16 0.12 o -3 3 4 1.57 2.33 0.23 o -2 3 4 286.06 269.91 2.73 o -1 3 4 227.51 215.35 2.26 o 0 3 4 11.84 11.93 0.56 o 1 3 4 37.51 33.14 0.63 o 2 3 4 22.68 22.70 0.53 o 3 3 4 17.98 16.13 0.51 o 4 3 4 0.27 0.07 0.14 o 5 3 4 35.94 36.49 0.92 o 6 3 4 62.25 64.05 1.28 o 7 3 4 4.08 4.48 0.42 o 8 3 4 25.42 26.69 0.83 o 9 3 4 64.49 69.87 1.46 o -7 4 4 3.44 3.67 0.39 o -6 4 4 30.37 31.56 0.94 o -5 4 4 8.15 8.42 0.53 o -4 4 4 3.11 3.23 0.31 o -3 4 4 10.60 10.18 0.50 o -2 4 4 28.74 32.55 0.80 o -1 4 4 0.03 -0.06 0.16 o 0 4 4 0.51 0.50 0.17 o 1 4 4 2.64 3.34 0.29 o 2 4 4 16.26 16.71 0.57 o 3 4 4 11.02 11.02 0.60 o 4 4 4 4.31 4.96 0.44 o 5 4 4 13.85 15.20 0.65 o -13 0 5 13.56 10.15 0.77 o -11 0 5 1206.52 1245.60 18.68 o -9 0 5 1.51 2.38 0.26 o -7 0 5 437.56 528.83 5.77 o -5 0 5 451.03 451.68 4.90 o -3 0 5 41.36 41.24 0.83 o -1 0 5 1544.29 1529.96 18.63 o 1 0 5 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