#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181291 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236928.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_2236928_Fobs loop_ _publ_author_name 'Kinfe, Henok H.' 'Belay, Yonas H.' 'Phasha, Zanele H.' _publ_section_title ; 2-(2-Hydroxypropan-2-yl)-6-(prop-2-ynyloxy)-1-benzofuran-3(2H)-one ; _journal_coeditor_code IS5212 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3379 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.758 _cell_angle_beta 80.455 _cell_angle_gamma 81.829 _cell_length_a 5.4199 _cell_length_b 9.0785 _cell_length_c 12.3555 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.8420 _cod_data_source_file is5212Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu_12hp_yhb8_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 41.97 _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 2 0 0 101.68 101.91 3.22 o 3 0 0 312.91 304.24 4.72 o 4 0 0 1.09 0.77 0.14 o 5 0 0 482.61 474.27 7.46 o -5 1 0 24.13 24.79 0.69 o -4 1 0 31.21 29.79 0.52 o -3 1 0 0.98 4.16 0.34 o -2 1 0 135.36 159.30 2.88 o 0 1 0 2.93 2.11 0.16 o 1 1 0 256.29 220.35 6.60 o 2 1 0 264.34 243.10 5.48 o 3 1 0 14.03 11.86 0.38 o 4 1 0 244.25 246.40 3.78 o 5 1 0 28.26 28.37 0.77 o -5 2 0 36.74 38.33 0.79 o -4 2 0 511.39 491.97 5.08 o -3 2 0 6.90 8.43 0.26 o -2 2 0 0.28 0.87 0.14 o -1 2 0 32.53 29.25 0.64 o 2 2 0 230.90 230.72 5.88 o 3 2 0 47.45 46.69 0.99 o 4 2 0 0.23 -0.03 0.09 o 5 2 0 625.63 625.39 18.39 o -5 3 0 0.59 1.01 0.10 o -4 3 0 30.18 37.77 0.53 o -3 3 0 303.10 278.97 2.29 o -2 3 0 14.82 17.02 0.43 o -1 3 0 61.38 63.08 1.27 o 0 3 0 816.41 812.61 24.21 o 1 3 0 115.83 123.27 2.17 o 2 3 0 146.17 137.01 5.91 o 3 3 0 264.60 242.39 6.63 o 4 3 0 245.59 244.43 2.69 o 5 3 0 19.78 22.08 0.40 o -5 4 0 1.65 1.59 0.18 o -4 4 0 1.63 1.86 0.13 o -3 4 0 139.37 136.74 1.26 o -2 4 0 31.03 25.75 0.50 o -1 4 0 0.00 0.62 0.15 o 0 4 0 101.69 115.23 2.77 o 1 4 0 209.85 219.42 3.82 o 2 4 0 11.33 11.80 0.59 o 3 4 0 120.05 127.89 1.28 o 4 4 0 12.22 15.90 0.28 o 5 4 0 2.81 2.63 0.13 o 6 4 0 32.36 32.97 0.56 o -5 5 0 36.10 46.73 1.32 o -4 5 0 10.30 6.82 0.29 o -3 5 0 173.09 183.10 1.50 o -2 5 0 52.87 52.74 0.59 o -1 5 0 2.12 2.90 0.19 o 0 5 0 128.41 121.27 3.61 o 1 5 0 45.61 43.12 0.86 o 2 5 0 544.91 538.36 8.64 o 3 5 0 5.35 6.17 0.16 o 4 5 0 158.27 166.91 1.69 o 5 5 0 4.57 4.22 0.17 o -4 6 0 59.69 55.65 0.82 o -3 6 0 22.86 18.54 0.37 o -2 6 0 45.31 45.25 0.59 o -1 6 0 3.68 3.56 0.33 o 0 6 0 38.42 41.29 1.55 o 1 6 0 459.72 458.02 4.97 o 2 6 0 80.34 87.60 1.00 o 3 6 0 65.13 75.66 0.88 o 4 6 0 18.34 19.00 0.32 o 5 6 0 2.06 1.52 0.11 o -4 7 0 40.87 36.63 1.21 o -3 7 0 11.33 12.98 0.29 o -2 7 0 269.37 261.99 2.84 o -1 7 0 31.95 34.41 0.72 o 0 7 0 193.43 182.95 2.65 o 1 7 0 121.05 123.23 1.67 o 2 7 0 90.07 85.43 1.16 o 3 7 0 2.25 1.90 0.15 o 4 7 0 55.26 56.04 0.77 o 5 7 0 13.51 14.09 0.40 o -3 8 0 37.39 35.62 0.68 o -2 8 0 28.53 29.78 0.59 o -1 8 0 101.04 106.28 2.23 o 0 8 0 11.02 12.34 0.60 o 1 8 0 363.96 354.85 5.05 o 2 8 0 0.53 0.71 0.18 o 3 8 0 22.78 21.84 0.45 o 4 8 0 45.21 48.01 0.71 o -2 9 0 25.51 25.85 0.73 o -1 9 0 140.95 146.21 2.77 o 0 9 0 24.61 26.71 1.02 o 1 9 0 66.19 71.09 1.82 o 2 9 0 5.59 5.65 0.56 o 3 9 0 10.89 10.42 0.37 o 4 9 0 31.14 31.70 1.03 o -1 10 0 36.16 36.72 0.97 o 0 10 0 166.59 168.44 5.85 o 1 10 0 31.82 28.22 0.93 o 2 10 0 70.27 75.11 2.40 o -2 -10 1 0.47 0.33 0.43 o -1 -10 1 27.30 25.20 0.84 o 0 -10 1 86.12 76.43 5.44 o 1 -10 1 24.97 22.39 0.72 o -3 -9 1 40.80 41.35 1.24 o -2 -9 1 0.08 -0.05 0.21 o -1 -9 1 5.62 5.14 0.53 o 0 -9 1 9.88 10.50 1.04 o 1 -9 1 195.69 195.25 3.78 o 2 -9 1 0.51 0.10 0.19 o -4 -8 1 3.39 3.88 0.22 o -3 -8 1 91.55 89.03 1.24 o -2 -8 1 16.76 14.37 0.46 o -1 -8 1 1.04 1.58 0.38 o 0 -8 1 142.23 142.62 2.71 o 1 -8 1 0.02 0.05 0.23 o 2 -8 1 7.25 7.83 0.30 o 3 -8 1 47.04 42.65 1.42 o -5 -7 1 2.60 3.06 0.22 o -4 -7 1 6.70 8.12 0.26 o -3 -7 1 7.75 8.73 0.26 o -2 -7 1 9.99 10.04 0.38 o -1 -7 1 304.97 300.20 3.66 o 0 -7 1 164.42 155.35 2.31 o 1 -7 1 13.43 13.80 0.40 o 2 -7 1 0.79 1.01 0.14 o 3 -7 1 6.57 7.24 0.23 o 4 -7 1 5.42 6.01 0.29 o -5 -6 1 1.45 1.31 0.11 o -4 -6 1 0.57 0.71 0.11 o -3 -6 1 105.08 108.21 1.18 o -2 -6 1 11.62 12.63 0.31 o -1 -6 1 425.27 431.01 5.39 o 0 -6 1 603.69 609.23 28.63 o 1 -6 1 417.66 419.97 5.00 o 2 -6 1 8.33 8.73 0.24 o 3 -6 1 91.50 93.85 1.00 o 4 -6 1 47.65 43.44 0.68 o -5 -5 1 84.37 86.76 1.23 o -4 -5 1 0.77 0.69 0.09 o -3 -5 1 25.98 22.93 0.31 o -2 -5 1 31.59 28.48 0.54 o -1 -5 1 216.58 228.00 3.35 o 0 -5 1 7.26 9.54 0.52 o 1 -5 1 14.86 12.61 0.38 o 2 -5 1 8.44 9.03 0.21 o 3 -5 1 2.32 2.74 0.13 o 4 -5 1 4.29 3.35 0.14 o 5 -5 1 14.70 11.53 0.49 o -5 -4 1 13.03 14.05 0.31 o -4 -4 1 304.27 305.43 3.19 o -3 -4 1 432.74 452.79 4.80 o -2 -4 1 155.58 165.71 3.83 o -1 -4 1 194.94 211.78 4.83 o 0 -4 1 393.51 418.92 9.25 o 1 -4 1 413.95 432.52 7.63 o 2 -4 1 165.58 185.29 2.74 o 3 -4 1 74.53 70.05 1.13 o 4 -4 1 88.64 83.62 0.98 o 5 -4 1 31.80 31.89 1.01 o -6 -3 1 0.15 0.22 0.07 o -5 -3 1 138.94 150.12 2.05 o -4 -3 1 29.79 33.75 0.60 o -3 -3 1 5.15 5.38 0.16 o -2 -3 1 2.38 2.33 0.36 o -1 -3 1 1.24 2.13 0.19 o 0 -3 1 557.24 538.19 11.69 o 1 -3 1 71.46 66.11 1.33 o 2 -3 1 5.55 3.17 0.25 o 3 -3 1 2.15 2.12 0.10 o 4 -3 1 15.09 19.12 0.34 o 5 -3 1 31.50 25.39 0.44 o -6 -2 1 0.76 0.27 0.07 o -5 -2 1 8.23 10.28 0.23 o -4 -2 1 5.87 5.30 0.18 o -3 -2 1 126.26 130.59 3.03 o -2 -2 1 133.27 138.02 6.08 o -1 -2 1 4.27 3.48 0.23 o 2 -2 1 455.17 481.39 10.37 o 3 -2 1 92.63 96.27 1.13 o 4 -2 1 33.83 33.29 0.43 o 5 -2 1 23.81 23.35 0.49 o -5 -1 1 32.73 36.45 1.31 o -4 -1 1 270.85 273.80 3.50 o -3 -1 1 29.96 29.44 0.67 o -2 -1 1 114.19 118.74 2.25 o 1 -1 1 123.60 100.71 2.16 o 2 -1 1 64.08 64.87 2.17 o 3 -1 1 107.62 124.70 1.63 o 4 -1 1 40.10 41.15 0.87 o 5 -1 1 5.32 4.03 0.39 o -5 0 1 589.77 584.70 13.34 o -4 0 1 198.08 186.36 2.46 o -3 0 1 91.63 94.41 1.55 o -1 0 1 25.89 23.92 0.59 o 2 0 1 490.74 422.26 12.31 o 3 0 1 181.37 174.11 2.46 o 4 0 1 38.08 40.07 0.72 o 5 0 1 19.41 19.62 0.55 o -5 1 1 64.70 64.75 0.90 o -4 1 1 15.09 13.77 0.41 o -3 1 1 25.78 25.21 0.75 o -2 1 1 209.27 250.97 4.45 o 0 1 1 81.40 68.09 1.50 o 2 1 1 2.82 5.84 0.21 o 3 1 1 37.98 30.52 0.69 o 4 1 1 0.10 0.65 0.14 o 5 1 1 19.99 18.48 0.61 o -5 2 1 23.13 19.19 0.36 o -4 2 1 130.33 127.19 1.39 o -3 2 1 1.47 1.48 0.09 o -2 2 1 0.07 0.17 0.10 o 2 2 1 16.83 15.47 0.54 o 3 2 1 73.04 73.73 1.61 o 4 2 1 55.82 56.40 0.84 o 5 2 1 507.02 540.58 11.28 o -5 3 1 1.18 1.26 0.12 o -4 3 1 221.43 216.41 2.30 o -3 3 1 69.69 66.61 0.67 o -2 3 1 1467.46 1510.65 43.53 o -1 3 1 9.12 10.44 0.32 o 0 3 1 40.91 34.00 0.63 o 1 3 1 326.24 313.82 4.63 o 2 3 1 8.36 8.87 0.40 o 3 3 1 27.91 31.79 0.92 o 4 3 1 18.23 20.02 0.50 o 5 3 1 16.62 18.23 0.34 o 6 3 1 125.79 127.24 2.48 o -5 4 1 5.84 6.44 0.33 o -4 4 1 423.79 429.70 4.56 o -3 4 1 138.55 140.29 1.35 o -2 4 1 74.52 87.86 1.16 o -1 4 1 312.06 332.95 5.16 o 1 4 1 551.76 572.76 8.41 o 2 4 1 844.91 881.17 19.09 o 3 4 1 21.18 18.13 0.32 o 4 4 1 54.25 55.57 0.67 o 5 4 1 34.48 37.82 0.54 o 6 4 1 20.82 19.38 0.37 o -5 5 1 0.02 0.00 0.11 o -4 5 1 58.07 51.98 0.65 o -3 5 1 67.20 70.67 0.82 o -2 5 1 0.00 0.31 0.09 o -1 5 1 41.80 47.18 0.81 o 0 5 1 266.05 280.28 5.18 o 1 5 1 4.11 6.19 0.28 o 2 5 1 15.53 14.85 0.41 o 3 5 1 56.47 50.42 0.57 o 4 5 1 77.19 78.53 0.86 o 5 5 1 94.15 99.64 1.22 o -4 6 1 2.84 3.45 0.20 o -3 6 1 291.09 278.41 2.71 o -2 6 1 183.27 177.85 1.91 o -1 6 1 15.27 14.94 0.48 o 0 6 1 14.14 19.02 0.67 o 1 6 1 32.34 33.64 0.60 o 2 6 1 89.60 95.29 1.02 o 3 6 1 0.00 -0.03 0.08 o 4 6 1 0.05 0.17 0.11 o 5 6 1 12.38 14.36 0.28 o -4 7 1 86.65 67.23 1.66 o -3 7 1 0.32 0.59 0.11 o -2 7 1 19.34 18.63 0.46 o -1 7 1 63.59 62.42 1.08 o 0 7 1 60.99 60.08 1.12 o 1 7 1 46.55 42.83 0.80 o 2 7 1 0.25 0.12 0.14 o 3 7 1 6.99 7.42 0.24 o 4 7 1 3.54 3.85 0.19 o 5 7 1 23.22 23.24 0.55 o -3 8 1 74.38 68.21 1.22 o -2 8 1 2.83 3.08 0.22 o -1 8 1 4.56 5.47 1.24 o 0 8 1 34.13 34.09 0.99 o 1 8 1 2.05 2.41 0.34 o 2 8 1 45.92 49.37 0.95 o 3 8 1 0.29 -0.02 0.12 o 4 8 1 12.54 14.75 0.31 o -2 9 1 96.54 88.35 2.37 o -1 9 1 161.73 166.62 2.71 o 0 9 1 245.16 246.70 6.11 o 1 9 1 28.50 29.42 1.06 o 2 9 1 14.97 16.22 0.61 o 3 9 1 7.20 9.95 0.38 o 4 9 1 1.32 1.73 0.30 o -1 10 1 0.01 -0.21 0.27 o 0 10 1 124.52 128.04 5.91 o 1 10 1 1.89 2.21 0.36 o 2 10 1 6.43 5.71 0.72 o -2 -10 2 11.78 13.68 0.75 o -1 -10 2 1.15 1.16 0.30 o 0 -10 2 11.46 11.91 0.68 o 1 -10 2 57.78 55.48 1.71 o -3 -9 2 185.57 186.06 2.92 o -2 -9 2 35.86 34.74 1.25 o -1 -9 2 55.32 55.24 1.51 o 0 -9 2 59.82 58.15 1.79 o 1 -9 2 1.56 2.26 0.29 o 2 -9 2 52.76 49.58 1.54 o -4 -8 2 177.15 178.56 2.86 o -3 -8 2 13.10 11.82 0.35 o -2 -8 2 7.05 7.27 0.54 o -1 -8 2 199.26 205.11 4.20 o 0 -8 2 154.56 150.38 3.49 o 1 -8 2 925.74 963.24 12.05 o 2 -8 2 42.60 39.87 0.70 o 3 -8 2 25.31 29.11 0.66 o -5 -7 2 112.75 116.49 2.95 o -4 -7 2 1.05 0.75 0.12 o -3 -7 2 64.60 68.09 0.92 o -2 -7 2 45.36 43.28 0.82 o -1 -7 2 37.72 33.20 0.77 o 0 -7 2 526.39 546.99 8.42 o 1 -7 2 220.42 236.19 2.96 o 2 -7 2 309.48 316.99 3.38 o 3 -7 2 78.34 72.51 0.81 o 4 -7 2 25.51 28.98 0.98 o -5 -6 2 108.18 112.75 2.85 o -4 -6 2 125.72 125.86 1.61 o -3 -6 2 75.08 73.76 0.93 o -2 -6 2 95.62 92.36 1.07 o -1 -6 2 7.22 9.07 0.27 o 0 -6 2 12.26 11.69 0.48 o 1 -6 2 179.28 168.24 2.01 o 2 -6 2 78.86 87.65 1.04 o 3 -6 2 116.89 112.55 1.16 o 4 -6 2 2.32 0.74 0.11 o -5 -5 2 1.21 0.82 0.20 o -4 -5 2 114.43 113.64 1.30 o -3 -5 2 32.70 30.36 0.40 o -2 -5 2 14.01 16.05 0.44 o -1 -5 2 10.09 14.62 0.56 o 0 -5 2 861.37 859.94 27.20 o 1 -5 2 188.12 178.82 2.45 o 2 -5 2 2.61 3.54 0.15 o 3 -5 2 100.84 108.45 1.07 o 4 -5 2 6.86 6.68 0.19 o 5 -5 2 200.97 203.01 4.91 o -5 -4 2 18.51 18.74 0.38 o -4 -4 2 5.70 7.04 0.27 o -3 -4 2 78.18 82.04 1.14 o -2 -4 2 35.84 37.75 1.04 o -1 -4 2 275.32 260.56 4.83 o 0 -4 2 12.89 18.21 0.94 o 1 -4 2 797.15 814.13 14.17 o 2 -4 2 126.51 122.72 1.59 o 3 -4 2 30.88 31.71 0.39 o 4 -4 2 97.50 91.63 1.00 o 5 -4 2 4.56 4.00 0.17 o -5 -3 2 65.25 60.51 1.03 o -4 -3 2 300.55 304.92 3.88 o -3 -3 2 9.67 9.97 0.18 o -2 -3 2 486.66 507.42 11.18 o -1 -3 2 0.16 0.30 0.12 o 0 -3 2 25.57 23.80 0.58 o 1 -3 2 1100.01 1047.89 31.19 o 2 -3 2 56.05 56.50 1.05 o 3 -3 2 165.40 167.46 1.44 o 4 -3 2 15.95 19.82 0.35 o 5 -3 2 142.11 128.93 2.85 o -5 -2 2 16.41 18.56 0.40 o -4 -2 2 27.38 26.65 0.39 o -3 -2 2 565.62 570.30 14.31 o -2 -2 2 54.49 62.01 1.37 o 0 -2 2 21.10 23.49 0.70 o 1 -2 2 453.60 407.88 7.11 o 3 -2 2 43.00 55.70 0.74 o 4 -2 2 13.73 12.60 0.29 o 5 -2 2 35.20 35.13 0.60 o -5 -1 2 81.78 86.12 1.37 o -4 -1 2 122.54 119.12 1.64 o -3 -1 2 179.61 177.56 4.84 o -2 -1 2 332.14 343.35 9.22 o 0 -1 2 12.86 8.76 0.49 o 1 -1 2 504.87 429.74 12.81 o 2 -1 2 89.84 86.30 2.76 o 3 -1 2 640.98 629.18 7.19 o 4 -1 2 13.44 13.04 0.33 o 5 -1 2 139.35 144.30 3.20 o -5 0 2 49.95 48.88 0.86 o -4 0 2 439.66 427.67 6.05 o -3 0 2 53.64 49.73 0.99 o -1 0 2 55.67 60.28 1.15 o 1 0 2 353.49 309.02 9.20 o 3 0 2 12.98 10.15 0.31 o 4 0 2 103.86 102.36 1.66 o 5 0 2 144.92 145.58 2.26 o -5 1 2 14.13 15.96 0.59 o -4 1 2 8.74 10.82 0.22 o -3 1 2 85.45 77.09 1.46 o -2 1 2 11.52 10.30 0.42 o -1 1 2 29.80 22.29 0.93 o 0 1 2 47.65 44.84 2.29 o 1 1 2 112.20 95.83 2.13 o 2 1 2 101.84 105.20 3.98 o 3 1 2 498.40 484.04 7.17 o 4 1 2 37.11 40.52 0.83 o 5 1 2 0.81 1.54 0.40 o -5 2 2 42.71 40.26 0.71 o -4 2 2 738.44 728.44 7.75 o -3 2 2 562.38 556.41 4.87 o -2 2 2 283.19 295.79 6.36 o -1 2 2 315.60 329.72 5.78 o 0 2 2 4.56 3.56 0.18 o 2 2 2 17.64 13.61 1.54 o 3 2 2 67.96 58.87 1.02 o 4 2 2 170.07 168.73 2.14 o 5 2 2 61.01 61.60 1.23 o 6 2 2 167.79 172.91 8.17 o -5 3 2 35.72 36.21 0.66 o -4 3 2 180.79 183.27 2.35 o -3 3 2 100.38 90.95 0.90 o -2 3 2 15.64 23.85 0.66 o -1 3 2 284.54 316.41 4.86 o 0 3 2 475.36 450.83 7.55 o 1 3 2 215.12 200.63 3.65 o 2 3 2 248.98 250.62 5.79 o 3 3 2 12.47 8.42 0.24 o 4 3 2 14.77 14.36 0.22 o 5 3 2 166.53 180.01 2.28 o 6 3 2 191.59 214.66 7.19 o -5 4 2 2.27 3.40 0.17 o -4 4 2 0.18 0.25 0.08 o -3 4 2 112.21 106.43 1.04 o -2 4 2 0.44 0.14 0.09 o -1 4 2 1111.90 1116.30 23.17 o 0 4 2 843.08 809.33 14.21 o 1 4 2 718.65 788.87 11.50 o 2 4 2 52.60 58.63 1.57 o 3 4 2 100.78 98.73 1.02 o 4 4 2 192.92 199.80 1.98 o 5 4 2 0.62 0.79 0.09 o 6 4 2 199.42 209.88 3.44 o -5 5 2 3.49 3.74 0.27 o -4 5 2 30.57 29.97 0.54 o -3 5 2 2.00 3.10 0.17 o -2 5 2 19.54 23.14 0.38 o -1 5 2 167.20 180.79 2.50 o 0 5 2 45.48 51.78 1.04 o 1 5 2 68.71 77.65 1.37 o 2 5 2 737.00 738.05 14.92 o 3 5 2 38.87 43.66 0.47 o 4 5 2 36.40 36.05 0.50 o 5 5 2 14.85 17.09 0.33 o -4 6 2 6.55 6.88 0.38 o -3 6 2 55.46 58.60 0.75 o -2 6 2 71.69 73.03 0.95 o -1 6 2 89.08 99.80 1.31 o 0 6 2 16.09 15.64 0.53 o 1 6 2 0.00 0.11 0.10 o 2 6 2 148.11 147.94 1.48 o 3 6 2 1.96 1.31 0.12 o 4 6 2 264.37 263.81 2.43 o 5 6 2 29.19 27.40 0.54 o -3 7 2 9.57 7.58 0.23 o -2 7 2 141.60 141.06 1.92 o -1 7 2 36.94 35.37 0.73 o 0 7 2 141.81 133.69 2.25 o 1 7 2 17.30 20.51 0.60 o 2 7 2 132.55 127.78 1.92 o 3 7 2 65.82 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