#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232468.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_2232468_Fobs loop_ _publ_author_name 'Kayalvizhi, M.' 'Vasuki, G.' 'Ramamurthi, K.' 'Veerareddy, A.' 'Laxminarasimha, G.' _publ_section_title ; 3-[Chloro(phenyl)methyl]-6-methyl-1,2-benzoxazole ; _journal_coeditor_code SU2326 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2999 _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 103.738 _cell_angle_gamma 90.000 _cell_length_a 13.2075 _cell_length_b 6.5888 _cell_length_c 15.1224 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8607 _[local]_cod_data_source_file su2326Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KV2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.73 _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 55.98 46.24 1.30 o 3 0 0 910.20 827.51 13.36 o 4 0 0 298.83 262.65 5.14 o 5 0 0 5233.61 4967.75 76.35 o 6 0 0 335.60 387.62 7.55 o 7 0 0 1250.71 1381.78 22.85 o 8 0 0 960.04 1005.70 14.14 o 9 0 0 82.75 77.44 3.08 o 10 0 0 374.52 359.43 6.75 o 11 0 0 80.19 103.77 4.48 o 12 0 0 278.94 279.98 8.41 o 13 0 0 27.40 28.79 3.47 o 14 0 0 7.18 13.59 4.21 o 1 1 0 50.14 52.57 1.08 o 2 1 0 10777.47 10676.30 97.87 o 3 1 0 10.39 14.41 0.71 o 4 1 0 1768.92 1729.04 17.05 o 5 1 0 126.51 152.86 2.09 o 6 1 0 1411.72 1417.71 13.59 o 7 1 0 1.54 -0.77 0.77 o 8 1 0 71.97 66.14 1.90 o 9 1 0 49.10 48.59 1.68 o 10 1 0 229.67 237.05 3.79 o 11 1 0 23.02 16.07 1.62 o 12 1 0 100.90 93.56 3.44 o 13 1 0 20.25 28.90 2.84 o 14 1 0 2.45 2.18 2.30 o 0 2 0 91.83 110.15 2.94 o 1 2 0 1520.20 1766.05 19.50 o 2 2 0 492.10 494.28 5.51 o 3 2 0 114.41 113.63 2.46 o 4 2 0 118.74 145.41 2.50 o 5 2 0 437.54 474.06 5.30 o 6 2 0 72.39 76.18 1.54 o 7 2 0 312.80 313.25 3.92 o 8 2 0 203.66 195.38 3.05 o 9 2 0 112.77 93.60 2.36 o 10 2 0 159.95 162.69 3.14 o 11 2 0 49.87 53.07 3.15 o 12 2 0 1.05 -1.51 1.51 o 13 2 0 0.64 0.05 1.74 o 14 2 0 26.54 30.43 3.22 o 1 3 0 1.33 -0.62 0.67 o 2 3 0 354.56 428.92 5.01 o 3 3 0 113.81 125.39 2.23 o 4 3 0 541.76 531.55 7.49 o 5 3 0 0.58 -0.30 0.74 o 6 3 0 55.00 59.53 1.73 o 7 3 0 1.92 -0.34 0.90 o 8 3 0 531.73 536.42 6.81 o 9 3 0 3.68 2.11 1.57 o 10 3 0 222.08 224.36 5.49 o 11 3 0 0.01 -1.70 1.70 o 12 3 0 0.36 1.14 1.86 o 13 3 0 44.44 51.55 4.50 o 0 4 0 527.07 549.33 18.36 o 1 4 0 201.24 230.60 5.34 o 2 4 0 397.80 383.68 8.26 o 3 4 0 128.33 154.83 3.18 o 4 4 0 61.62 69.72 2.05 o 5 4 0 6.55 6.53 1.15 o 6 4 0 89.52 82.69 3.10 o 7 4 0 8.43 3.83 1.57 o 8 4 0 0.97 0.52 1.83 o 9 4 0 279.22 277.15 6.62 o 10 4 0 65.63 58.98 3.41 o 11 4 0 1.77 1.32 2.07 o 12 4 0 22.70 25.04 5.73 o 1 5 0 11.60 8.95 2.64 o 2 5 0 10.21 7.47 1.69 o 3 5 0 4.38 4.36 2.46 o 4 5 0 14.73 16.17 1.74 o 5 5 0 45.80 42.55 2.23 o 6 5 0 68.37 67.97 3.08 o 7 5 0 47.94 35.70 2.95 o 8 5 0 115.96 122.89 6.05 o 9 5 0 41.59 29.96 3.13 o 10 5 0 0.57 -2.23 2.23 o 11 5 0 3.47 2.36 2.95 o 0 6 0 37.52 29.53 5.83 o 1 6 0 301.58 309.79 10.20 o 2 6 0 201.78 200.66 8.23 o 3 6 0 0.66 -2.75 2.75 o 4 6 0 23.86 24.76 6.07 o 5 6 0 0.23 2.65 1.77 o 6 6 0 140.97 155.58 7.25 o 7 6 0 2.61 5.13 2.10 o 8 6 0 28.76 28.60 3.58 o 9 6 0 6.74 3.46 2.38 o 1 7 0 111.58 127.81 7.22 o 2 7 0 3.51 5.67 3.47 o 3 7 0 22.20 11.85 6.01 o 4 7 0 84.18 80.01 6.36 o 5 7 0 2.47 -1.81 4.36 o -14 1 1 11.63 11.77 2.51 o -13 1 1 171.61 176.30 5.41 o -12 1 1 51.95 69.00 2.82 o -11 1 1 10.62 12.40 1.47 o -10 1 1 63.49 66.50 2.22 o -9 1 1 41.09 38.83 1.53 o -8 1 1 184.15 172.32 3.06 o -7 1 1 17.80 14.06 1.12 o -6 1 1 998.25 996.82 9.85 o -5 1 1 175.24 126.88 1.85 o -4 1 1 1194.68 1169.34 10.49 o -3 1 1 3035.96 2819.36 22.57 o -2 1 1 1.14 -0.22 0.22 o -1 1 1 9263.32 9637.93 69.47 o 0 1 1 2920.32 3072.94 33.33 o 1 1 1 1549.74 1520.99 17.33 o 2 1 1 6911.44 6793.13 60.03 o 3 1 1 413.92 425.65 4.49 o 4 1 1 308.54 283.19 3.45 o 5 1 1 49.15 49.61 1.53 o 6 1 1 317.69 274.08 3.72 o 7 1 1 1597.29 1592.53 16.30 o 8 1 1 18.93 16.54 1.13 o 9 1 1 279.08 274.36 4.00 o 10 1 1 0.00 -1.03 1.03 o 11 1 1 139.72 132.72 3.52 o 12 1 1 15.39 14.49 2.14 o 13 1 1 15.47 24.45 2.75 o 14 1 1 10.53 10.30 3.21 o -14 2 1 52.34 71.29 4.15 o -13 2 1 21.50 30.95 2.46 o -12 2 1 0.95 0.77 1.53 o -11 2 1 372.49 406.79 6.81 o -10 2 1 220.83 200.90 3.48 o -9 2 1 41.90 36.40 1.49 o -8 2 1 273.64 293.08 3.92 o -7 2 1 3.23 1.71 0.90 o -6 2 1 146.15 146.54 2.20 o -5 2 1 883.32 902.41 9.66 o -4 2 1 0.83 -0.12 0.44 o -3 2 1 547.06 516.41 5.74 o -2 2 1 2337.25 2625.01 24.81 o -1 2 1 2323.84 2522.93 25.71 o 0 2 1 1545.40 1718.10 24.76 o 1 2 1 1218.78 1298.12 14.42 o 2 2 1 84.86 77.11 1.61 o 3 2 1 1638.21 1610.75 18.03 o 4 2 1 123.61 137.18 2.48 o 5 2 1 1599.89 1558.87 15.81 o 6 2 1 7.74 2.82 0.67 o 7 2 1 1.24 -0.89 0.89 o 8 2 1 127.52 118.31 2.39 o 9 2 1 141.66 152.00 2.91 o 10 2 1 6.29 1.36 1.23 o 11 2 1 77.34 69.78 2.91 o 12 2 1 16.32 13.55 1.86 o 13 2 1 1.71 2.73 1.83 o 14 2 1 10.83 15.44 3.11 o -13 3 1 17.99 18.82 2.00 o -12 3 1 25.35 22.67 1.92 o -11 3 1 103.94 106.36 4.02 o -10 3 1 130.44 127.10 4.08 o -9 3 1 2.60 3.84 1.65 o -8 3 1 103.75 92.17 2.44 o -7 3 1 0.05 0.84 0.97 o -6 3 1 103.75 128.89 3.16 o -5 3 1 546.33 566.64 6.68 o -4 3 1 565.19 663.09 7.49 o -3 3 1 193.92 176.30 2.87 o -2 3 1 15.24 19.28 0.89 o -1 3 1 13.99 9.90 0.79 o 0 3 1 720.27 760.04 10.94 o 1 3 1 1420.77 1781.60 19.84 o 2 3 1 295.05 284.53 3.67 o 3 3 1 1221.20 1345.63 14.23 o 4 3 1 88.43 128.18 2.83 o 5 3 1 119.08 132.92 2.51 o 6 3 1 14.70 9.14 1.04 o 7 3 1 160.74 172.91 3.24 o 8 3 1 384.89 369.88 5.26 o 9 3 1 143.98 130.19 2.96 o 10 3 1 128.37 116.79 4.06 o 11 3 1 134.15 136.29 4.54 o 12 3 1 0.77 -2.02 2.02 o 13 3 1 4.51 2.70 2.79 o -12 4 1 3.05 -0.83 3.14 o -11 4 1 0.20 -0.42 2.28 o -10 4 1 13.65 13.11 2.35 o -9 4 1 94.72 98.96 5.59 o -8 4 1 102.57 103.59 3.93 o -7 4 1 31.14 24.90 3.15 o -6 4 1 0.21 0.54 1.20 o -5 4 1 0.01 0.62 1.04 o -4 4 1 1.52 0.25 0.84 o -3 4 1 135.96 167.66 3.29 o -2 4 1 360.97 411.94 9.15 o -1 4 1 48.57 81.61 4.22 o 0 4 1 78.33 72.90 4.02 o 1 4 1 1201.94 1270.23 21.09 o 2 4 1 313.72 355.43 5.46 o 3 4 1 84.85 76.15 2.30 o 4 4 1 16.72 20.36 1.27 o 5 4 1 25.44 16.79 1.42 o 6 4 1 260.87 277.37 5.86 o 7 4 1 38.52 33.74 2.46 o 8 4 1 558.79 528.05 9.75 o 9 4 1 109.32 102.04 4.23 o 10 4 1 2.21 -2.09 2.09 o 11 4 1 2.34 -0.51 2.05 o 12 4 1 1.32 -1.95 3.15 o -11 5 1 31.43 29.99 3.45 o -10 5 1 3.19 -1.43 2.25 o -9 5 1 4.76 0.11 2.21 o -8 5 1 37.34 28.31 2.95 o -7 5 1 7.48 3.00 2.04 o -6 5 1 44.46 43.60 2.49 o -5 5 1 3.32 4.87 1.39 o -4 5 1 38.12 40.98 2.26 o -3 5 1 755.50 778.59 30.12 o -2 5 1 64.41 63.81 9.91 o -1 5 1 261.26 257.74 8.36 o 0 5 1 0.08 0.37 2.29 o 1 5 1 311.20 332.44 9.82 o 2 5 1 2.23 0.90 1.66 o 3 5 1 21.24 17.65 1.51 o 4 5 1 1.63 0.68 1.37 o 5 5 1 135.05 135.40 4.04 o 6 5 1 4.75 2.53 1.92 o 7 5 1 259.82 264.98 7.03 o 8 5 1 4.95 3.25 2.25 o 9 5 1 52.74 61.52 6.22 o 10 5 1 32.90 24.53 3.15 o 11 5 1 11.06 6.40 4.80 o -9 6 1 12.82 10.62 2.55 o -8 6 1 13.05 11.35 2.38 o -7 6 1 198.96 213.24 12.15 o -6 6 1 0.01 -2.33 2.33 o -5 6 1 264.60 292.49 8.32 o -4 6 1 7.30 3.23 4.61 o -3 6 1 13.36 14.46 3.54 o -2 6 1 137.89 142.13 6.94 o -1 6 1 35.57 24.40 3.85 o 0 6 1 8.85 7.43 3.90 o 1 6 1 230.15 236.25 9.98 o 2 6 1 2.46 6.98 3.28 o 3 6 1 303.18 302.49 10.18 o 4 6 1 26.66 21.25 3.94 o 5 6 1 116.15 128.32 4.49 o 6 6 1 21.80 23.27 3.84 o 7 6 1 141.02 157.23 6.82 o 8 6 1 9.27 9.98 2.46 o 9 6 1 20.07 27.81 5.32 o -6 7 1 0.05 1.58 4.80 o -5 7 1 23.45 18.38 5.60 o -4 7 1 2.01 0.37 4.84 o -3 7 1 1.23 -3.12 3.12 o -2 7 1 27.95 21.35 4.13 o -1 7 1 21.40 23.33 4.21 o 0 7 1 3.54 3.19 3.32 o 1 7 1 2.11 4.05 3.35 o 2 7 1 38.49 35.68 6.37 o 3 7 1 0.09 0.01 3.26 o 4 7 1 13.07 16.37 4.04 o 5 7 1 2.16 0.57 4.70 o -15 0 2 1.55 2.25 6.48 o -14 0 2 7.28 8.06 2.88 o -13 0 2 244.57 274.29 8.49 o -12 0 2 147.44 134.47 5.83 o -11 0 2 231.21 244.71 5.45 o -10 0 2 75.28 71.94 3.01 o -9 0 2 140.20 122.36 3.41 o -8 0 2 168.58 156.46 5.04 o -7 0 2 7.52 17.78 1.60 o -6 0 2 380.30 350.17 6.03 o -5 0 2 30.52 31.20 1.51 o -4 0 2 1346.51 1258.20 15.71 o -3 0 2 3006.00 2856.41 41.22 o -2 0 2 1421.78 1447.89 18.12 o -1 0 2 676.81 649.57 7.71 o 0 0 2 5796.65 5579.66 117.09 o 1 0 2 215.89 225.38 3.53 o 2 0 2 2135.32 2061.52 32.04 o 3 0 2 14944.56 14176.75 278.42 o 4 0 2 2998.91 2884.94 54.60 o 5 0 2 572.79 540.37 11.81 o 6 0 2 2350.47 2306.90 36.19 o 7 0 2 330.86 342.21 7.31 o 8 0 2 2936.49 3087.45 48.36 o 9 0 2 10.12 7.80 3.84 o 10 0 2 1.56 0.73 1.54 o 11 0 2 8.35 3.73 2.00 o 12 0 2 0.51 -2.27 2.27 o 13 0 2 14.79 13.34 4.26 o 14 0 2 2.46 -0.05 3.81 o -15 1 2 14.99 16.16 3.26 o -14 1 2 9.53 12.92 2.57 o -13 1 2 3.60 4.49 2.30 o -12 1 2 0.94 0.47 1.50 o -11 1 2 280.00 290.48 4.43 o -10 1 2 117.36 122.30 2.70 o -9 1 2 110.88 111.52 2.40 o -8 1 2 424.40 428.35 5.12 o -7 1 2 1032.71 1014.36 10.17 o -6 1 2 168.04 154.94 2.38 o -5 1 2 116.61 78.86 1.43 o -4 1 2 490.95 496.76 4.71 o -3 1 2 18.33 12.50 0.69 o -2 1 2 1104.60 1044.13 9.55 o -1 1 2 2326.56 2392.39 18.44 o 0 1 2 0.14 0.06 0.16 o 1 1 2 3113.25 3171.96 22.63 o 2 1 2 2995.88 2914.47 25.94 o 3 1 2 325.83 340.82 3.67 o 4 1 2 1426.05 1387.33 13.96 o 5 1 2 122.86 91.08 2.78 o 6 1 2 283.17 265.72 3.94 o 7 1 2 76.41 57.78 2.02 o 8 1 2 180.56 183.45 3.49 o 9 1 2 0.75 -0.20 1.07 o 10 1 2 322.82 328.62 4.75 o 11 1 2 53.83 55.65 3.28 o 12 1 2 7.58 7.49 1.97 o 13 1 2 4.66 4.67 3.30 o 14 1 2 21.97 28.11 3.35 o -14 2 2 6.35 10.46 2.75 o -13 2 2 56.48 64.27 3.17 o -12 2 2 59.80 72.76 3.03 o -11 2 2 57.56 61.15 5.05 o -10 2 2 3.00 0.70 1.33 o -9 2 2 25.52 27.18 1.52 o -8 2 2 25.00 33.35 1.65 o -7 2 2 291.24 290.43 3.63 o -6 2 2 38.82 29.09 1.25 o -5 2 2 250.74 230.85 3.06 o -4 2 2 67.70 57.67 1.26 o -3 2 2 7.66 14.40 0.61 o -2 2 2 142.76 148.15 2.04 o -1 2 2 15.14 15.79 0.55 o 0 2 2 170.74 195.76 2.72 o 1 2 2 2837.80 2934.65 34.92 o 2 2 2 15.15 10.89 0.71 o 3 2 2 122.08 121.79 2.26 o 4 2 2 65.91 53.53 1.52 o 5 2 2 74.64 66.14 1.59 o 6 2 2 10.47 5.65 0.85 o 7 2 2 2.89 -0.25 0.85 o 8 2 2 26.25 23.54 1.44 o 9 2 2 63.12 65.41 2.31 o 10 2 2 8.99 2.65 1.78 o 11 2 2 1.14 -1.77 1.77 o 12 2 2 0.10 -1.49 1.52 o 13 2 2 0.22 -0.86 1.78 o -13 3 2 15.07 12.75 1.88 o -12 3 2 46.16 64.53 2.82 o -11 3 2 8.74 11.10 2.88 o -10 3 2 3.78 5.95 2.02 o -9 3 2 174.53 157.91 3.70 o -8 3 2 411.03 437.33 6.01 o -7 3 2 519.02 529.02 6.52 o -6 3 2 20.29 18.01 1.11 o -5 3 2 392.47 348.51 4.57 o -4 3 2 595.80 605.39 6.47 o -3 3 2 1087.25 1094.84 10.88 o -2 3 2 33.73 20.43 0.81 o -1 3 2 2.48 0.23 0.98 o 0 3 2 1198.69 1222.28 15.19 o 1 3 2 128.34 112.56 2.44 o 2 3 2 88.24 78.32 1.89 o 3 3 2 516.26 630.63 7.88 o 4 3 2 149.55 144.97 5.61 o 5 3 2 354.98 369.39 6.72 o 6 3 2 7.15 4.50 1.04 o 7 3 2 95.31 116.68 3.00 o 8 3 2 565.73 543.77 7.60 o 9 3 2 11.16 4.43 1.27 o 10 3 2 22.57 19.32 1.85 o 11 3 2 14.42 17.35 2.23 o 12 3 2 3.96 1.20 1.96 o 13 3 2 0.28 -2.26 2.61 o -12 4 2 12.46 13.85 5.13 o -11 4 2 7.42 5.56 3.17 o -10 4 2 4.10 1.80 2.12 o -9 4 2 158.96 163.56 5.05 o -8 4 2 7.85 2.57 1.77 o -7 4 2 72.05 66.07 3.07 o -6 4 2 478.05 515.74 8.05 o -5 4 2 50.79 59.68 2.19 o -4 4 2 232.97 266.19 3.71 o -3 4 2 264.86 274.77 4.80 o -2 4 2 319.40 354.64 7.35 o -1 4 2 228.84 255.42 7.58 o 0 4 2 20.11 19.81 3.21 o 1 4 2 515.94 590.60 8.17 o 2 4 2 59.71 58.14 2.08 o 3 4 2 92.06 81.98 2.46 o 4 4 2 12.60 10.49 1.22 o 5 4 2 9.55 7.54 1.25 o 6 4 2 775.82 763.40 12.92 o 7 4 2 2.33 -0.12 1.78 o 8 4 2 29.96 32.48 2.66 o 9 4 2 0.55 0.04 2.64 o 10 4 2 10.28 7.30 2.26 o 11 4 2 17.06 13.05 2.57 o 12 4 2 2.87 -2.68 2.68 o -11 5 2 3.13 4.20 2.61 o -10 5 2 0.85 0.44 2.28 o -9 5 2 2.55 -0.21 2.12 o -8 5 2 41.77 34.96 3.06 o -7 5 2 106.90 102.62 4.23 o -6 5 2 191.87 218.15 6.19 o -5 5 2 518.81 531.83 20.02 o -4 5 2 6.97 14.91 1.87 o -3 5 2 80.25 93.27 6.09 o -2 5 2 57.02 68.67 4.63 o -1 5 2 146.30 141.75 12.33 o 0 5 2 842.34 860.34 19.51 o 1 5 2 131.03 133.57 4.43 o 2 5 2 9.81 15.22 7.34 o 3 5 2 0.14 -1.12 1.12 o 4 5 2 29.13 26.57 2.05 o 5 5 2 40.40 38.69 2.28 o 6 5 2 23.22 22.23 2.61 o 7 5 2 13.68 13.66 2.48 o 8 5 2 4.93 5.32 2.44 o 9 5 2 7.22 4.35 2.40 o 10 5 2 2.81 1.80 2.50 o -9 6 2 48.00 35.14 3.18 o -8 6 2 14.07 12.27 2.37 o -7 6 2 18.47 9.33 6.21 o -6 6 2 11.77 4.10 1.92 o -5 6 2 172.26 169.59 10.95 o -4 6 2 52.90 42.00 4.74 o -3 6 2 339.88 329.29 14.27 o -2 6 2 89.31 76.26 6.05 o -1 6 2 27.21 33.87 4.25 o 0 6 2 9.23 6.58 3.33 o 1 6 2 202.92 226.55 11.44 o 2 6 2 324.64 311.12 16.77 o 3 6 2 27.68 30.17 4.51 o 4 6 2 91.31 91.04 3.45 o 5 6 2 30.48 33.74 3.35 o 6 6 2 18.66 20.99 3.56 o 7 6 2 15.74 9.16 2.93 o 8 6 2 0.26 -0.95 2.36 o -6 7 2 8.99 17.95 5.85 o -5 7 2 0.17 9.62 5.16 o -4 7 2 0.84 3.41 3.43 o -3 7 2 31.18 31.78 4.84 o -2 7 2 0.01 -2.28 3.00 o -1 7 2 19.21 25.42 4.27 o 0 7 2 8.72 6.78 3.56 o 1 7 2 11.79 6.18 3.46 o 2 7 2 95.23 87.37 6.31 o 3 7 2 0.22 -3.77 3.77 o 4 7 2 11.81 12.51 5.61 o 5 7 2 10.84 15.03 5.42 o -15 1 3 20.68 21.75 2.95 o -14 1 3 0.18 -2.00 2.30 o -13 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