#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/72/2217238.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_2217238_Fobs loop_ _publ_author_name 'Sonar, Vijayakumar N.' 'Parkin, Sean' 'Crooks, Peter A.' _publ_section_title ; 3-Ethyl-2-methyl-5-methylene-6,7-dihydroindol-4(5H)-one ; _journal_coeditor_code OM2194 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o158 _journal_volume 64 _journal_year 2008 _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 107.355 _cell_angle_gamma 90.000 _cell_length_a 9.0451 _cell_length_b 8.5840 _cell_length_c 14.3557 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8236 _[local]_cod_data_source_file om2194Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x07127 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.57 _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 3323.34 2830.23 152.10 o 4 0 0 650.65 630.88 17.41 o 6 0 0 337.12 328.24 6.28 o 8 0 0 231.91 214.36 6.64 o 10 0 0 160.75 179.97 6.63 o 1 1 0 816.86 737.14 12.71 o 2 1 0 397.13 359.42 6.50 o 3 1 0 1068.78 1094.80 19.15 o 4 1 0 259.28 313.45 6.11 o 5 1 0 522.85 541.08 11.31 o 6 1 0 14.65 11.85 0.25 o 7 1 0 98.20 85.33 1.30 o 8 1 0 359.48 370.05 7.18 o 9 1 0 9.11 7.93 0.26 o 10 1 0 131.35 126.87 3.00 o 2 2 0 606.28 553.89 10.63 o 3 2 0 382.24 384.35 7.43 o 4 2 0 559.97 663.41 14.94 o 5 2 0 7.43 7.61 0.21 o 6 2 0 669.86 637.77 9.29 o 7 2 0 698.10 642.23 9.85 o 8 2 0 6.33 9.13 0.29 o 9 2 0 0.13 0.62 0.12 o 10 2 0 25.26 21.18 0.69 o 1 3 0 522.96 517.59 10.32 o 2 3 0 207.08 220.70 4.06 o 3 3 0 1609.80 1644.56 31.89 o 4 3 0 85.24 96.36 2.07 o 5 3 0 702.91 644.94 8.46 o 6 3 0 192.37 174.99 2.56 o 7 3 0 446.87 447.74 8.16 o 8 3 0 8.51 11.87 0.31 o 9 3 0 106.60 106.46 2.26 o 10 3 0 31.08 28.66 1.72 o 0 4 0 49.14 65.69 1.88 o 1 4 0 4.37 6.60 0.32 o 2 4 0 259.68 286.46 5.53 o 3 4 0 715.54 737.06 16.22 o 4 4 0 67.97 77.10 1.12 o 5 4 0 268.53 266.96 3.86 o 6 4 0 1123.72 1083.70 17.58 o 7 4 0 62.16 53.89 1.17 o 8 4 0 7.36 6.55 0.30 o 9 4 0 24.71 23.72 0.59 o 1 5 0 95.20 97.40 2.27 o 2 5 0 72.98 69.07 0.98 o 3 5 0 485.13 434.83 5.76 o 4 5 0 157.73 149.86 2.02 o 5 5 0 192.39 180.01 3.86 o 6 5 0 367.93 384.26 7.34 o 7 5 0 0.00 0.22 0.09 o 8 5 0 174.12 179.42 4.08 o 9 5 0 0.89 0.93 0.25 o 0 6 0 7.05 7.86 0.26 o 1 6 0 409.08 414.95 5.32 o 2 6 0 452.03 438.96 6.57 o 3 6 0 52.09 50.36 0.74 o 4 6 0 445.69 434.64 6.33 o 5 6 0 30.82 30.81 0.65 o 6 6 0 197.62 206.11 4.26 o 7 6 0 2.46 1.43 0.12 o 8 6 0 74.59 78.75 2.71 o 1 7 0 5.94 7.35 0.20 o 2 7 0 8.94 8.67 0.24 o 3 7 0 6.43 8.21 0.29 o 4 7 0 109.06 105.54 2.04 o 5 7 0 4.96 4.24 0.21 o 6 7 0 26.24 25.11 0.59 o 7 7 0 63.30 63.28 4.23 o 0 8 0 83.20 88.03 2.23 o 1 8 0 247.87 253.20 4.42 o 2 8 0 58.30 55.58 0.96 o 3 8 0 129.58 142.07 2.72 o 4 8 0 174.08 167.59 3.21 o 5 8 0 38.05 45.81 1.11 o 6 8 0 3.91 4.22 0.22 o 1 9 0 3.75 4.69 0.22 o 2 9 0 99.90 105.29 2.13 o 3 9 0 2.25 2.26 0.15 o 4 9 0 20.36 20.99 1.03 o 5 9 0 79.54 69.97 2.14 o 0 10 0 56.34 59.20 2.03 o 1 10 0 0.99 0.57 0.12 o 2 10 0 79.95 72.79 2.08 o -9 0 1 0.04 -0.11 0.20 o -7 0 1 96.76 91.33 2.30 o -5 0 1 8.01 17.90 0.64 o -3 0 1 406.23 386.80 13.04 o -1 0 1 71.13 61.24 1.72 o 1 0 1 0.83 -0.09 0.09 o 3 0 1 2083.31 2028.67 60.66 o 5 0 1 1452.40 1471.48 42.94 o 7 0 1 74.31 66.72 1.89 o 9 0 1 295.50 317.93 12.14 o -10 1 1 0.03 0.32 0.10 o -9 1 1 1.61 3.26 0.19 o -8 1 1 0.48 0.72 0.14 o -7 1 1 1136.27 1095.59 14.98 o -6 1 1 0.26 0.36 0.08 o -5 1 1 2.43 1.25 0.18 o -4 1 1 0.48 0.85 0.16 o -3 1 1 31.49 25.43 0.53 o -2 1 1 26.71 22.72 0.39 o 0 1 1 212.75 188.72 3.30 o 1 1 1 755.67 702.98 13.71 o 2 1 1 607.86 576.63 11.19 o 3 1 1 244.51 224.27 4.66 o 4 1 1 78.20 78.90 1.71 o 5 1 1 675.73 663.47 13.23 o 6 1 1 179.11 174.98 2.62 o 7 1 1 154.97 163.05 2.93 o 8 1 1 20.61 26.48 0.63 o 9 1 1 0.24 0.55 0.14 o 10 1 1 5.56 4.74 0.24 o -10 2 1 36.61 36.78 1.05 o -9 2 1 60.56 65.52 1.30 o -8 2 1 16.54 17.38 0.40 o -7 2 1 372.50 354.30 5.19 o -6 2 1 248.28 233.73 3.33 o -5 2 1 76.07 70.75 1.69 o -4 2 1 101.47 115.10 2.63 o -3 2 1 22.44 16.98 0.37 o -2 2 1 54.24 70.33 1.25 o -1 2 1 2760.73 2446.50 50.67 o 0 2 1 369.08 375.56 6.18 o 1 2 1 667.37 652.69 10.34 o 2 2 1 479.06 470.71 9.12 o 3 2 1 121.09 112.70 2.38 o 4 2 1 190.10 207.25 5.78 o 5 2 1 76.34 76.35 1.16 o 6 2 1 86.76 93.76 1.35 o 7 2 1 5.42 6.66 0.22 o 8 2 1 59.84 62.78 1.26 o 9 2 1 4.47 4.87 0.20 o 10 2 1 0.04 0.22 0.26 o -10 3 1 24.08 25.41 0.61 o -9 3 1 0.02 0.62 0.12 o -8 3 1 34.59 31.12 0.62 o -7 3 1 713.72 689.98 11.92 o -6 3 1 97.42 83.60 1.21 o -5 3 1 29.20 22.66 0.39 o -4 3 1 106.50 96.41 2.07 o -3 3 1 2.07 0.00 0.15 o -2 3 1 116.78 117.40 2.31 o -1 3 1 3973.29 3685.23 127.74 o 0 3 1 403.27 411.86 7.42 o 1 3 1 100.91 107.62 1.89 o 2 3 1 63.26 64.49 1.17 o 3 3 1 144.48 161.22 3.63 o 4 3 1 19.98 19.38 0.64 o 5 3 1 525.30 536.79 7.47 o 6 3 1 397.93 379.30 5.28 o 7 3 1 5.86 4.36 0.21 o 8 3 1 0.19 -0.03 0.15 o 9 3 1 28.70 31.02 0.90 o -9 4 1 2.23 3.15 0.17 o -8 4 1 8.71 10.34 0.33 o -7 4 1 180.08 191.76 3.73 o -6 4 1 7.33 9.86 0.30 o -5 4 1 45.43 46.40 0.83 o -4 4 1 312.90 293.43 3.92 o -3 4 1 11.98 8.25 0.35 o -2 4 1 1013.90 1046.30 20.00 o -1 4 1 0.42 0.44 0.21 o 0 4 1 0.65 2.02 0.20 o 1 4 1 149.55 161.32 3.14 o 2 4 1 218.12 206.92 4.01 o 3 4 1 171.64 166.21 3.74 o 4 4 1 216.77 199.64 2.77 o 5 4 1 33.61 33.36 0.55 o 6 4 1 32.99 33.43 0.54 o 7 4 1 0.89 1.86 0.17 o 8 4 1 117.83 131.62 2.78 o 9 4 1 0.02 0.17 0.13 o -9 5 1 23.00 20.62 0.58 o -8 5 1 0.82 0.61 0.16 o -7 5 1 106.24 114.24 2.41 o -6 5 1 123.80 120.66 2.09 o -5 5 1 28.62 23.39 0.46 o -4 5 1 63.06 60.90 0.81 o -3 5 1 25.52 22.74 0.35 o -2 5 1 34.55 31.13 0.58 o -1 5 1 570.55 600.12 13.23 o 0 5 1 489.79 507.32 11.21 o 1 5 1 7.29 5.68 0.30 o 2 5 1 10.65 15.02 0.28 o 3 5 1 28.05 25.53 0.42 o 4 5 1 78.07 72.65 1.01 o 5 5 1 430.09 432.18 7.43 o 6 5 1 304.34 291.66 5.58 o 7 5 1 85.28 87.59 1.87 o 8 5 1 11.09 13.36 0.38 o -8 6 1 4.43 4.01 0.19 o -7 6 1 16.42 16.61 0.42 o -6 6 1 179.28 179.34 3.29 o -5 6 1 5.55 5.13 0.22 o -4 6 1 633.07 604.62 8.22 o -3 6 1 42.83 43.92 0.76 o -2 6 1 34.32 41.12 0.61 o -1 6 1 7.76 10.51 0.22 o 0 6 1 78.60 64.42 0.90 o 1 6 1 86.16 83.91 1.12 o 2 6 1 21.28 18.69 0.38 o 3 6 1 11.06 7.79 0.20 o 4 6 1 0.26 0.41 0.10 o 5 6 1 7.95 5.61 0.24 o 6 6 1 0.13 0.65 0.15 o 7 6 1 26.17 27.36 0.76 o 8 6 1 41.06 41.42 1.27 o -7 7 1 9.91 6.16 0.61 o -6 7 1 6.68 5.08 0.39 o -5 7 1 6.17 5.58 0.24 o -4 7 1 85.02 90.84 1.76 o -3 7 1 9.61 11.00 0.31 o -2 7 1 258.23 237.11 3.47 o -1 7 1 137.37 129.89 1.65 o 0 7 1 0.54 0.86 0.13 o 1 7 1 1.95 2.38 0.13 o 2 7 1 178.39 182.57 3.75 o 3 7 1 126.73 136.65 3.30 o 4 7 1 66.57 65.18 1.29 o 5 7 1 238.32 239.29 5.26 o 6 7 1 56.03 55.80 1.46 o 7 7 1 0.29 0.48 0.14 o -6 8 1 2.98 2.89 0.17 o -5 8 1 81.51 84.53 1.99 o -4 8 1 20.87 24.25 0.53 o -3 8 1 11.04 14.00 0.33 o -2 8 1 25.59 24.40 0.46 o -1 8 1 0.42 0.12 0.11 o 0 8 1 12.72 13.41 0.30 o 1 8 1 242.01 249.81 4.14 o 2 8 1 89.75 90.46 1.53 o 3 8 1 261.36 267.16 5.09 o 4 8 1 26.04 23.72 0.51 o 5 8 1 13.69 12.41 0.39 o 6 8 1 5.04 4.04 0.24 o -5 9 1 0.60 0.69 0.14 o -4 9 1 6.54 6.55 0.37 o -3 9 1 345.34 345.70 6.91 o -2 9 1 0.05 -0.12 0.12 o -1 9 1 45.02 39.21 0.83 o 0 9 1 1.37 2.00 0.19 o 1 9 1 248.71 266.37 4.63 o 2 9 1 14.16 12.74 0.29 o 3 9 1 176.09 182.37 3.73 o 4 9 1 85.99 87.00 2.64 o 5 9 1 17.28 15.64 0.63 o -2 10 1 3.68 3.54 0.18 o -1 10 1 65.24 69.01 1.66 o 0 10 1 111.65 111.21 2.66 o 1 10 1 58.97 55.88 1.47 o 2 10 1 241.96 206.43 5.85 o -10 0 2 7.35 6.71 0.41 o -8 0 2 1034.88 1000.54 21.71 o -6 0 2 514.58 498.48 12.07 o -4 0 2 810.71 834.35 26.61 o -2 0 2 940.72 870.61 27.37 o 2 0 2 1391.83 1330.46 39.12 o 4 0 2 2797.10 3004.67 82.73 o 6 0 2 402.03 349.32 7.74 o 8 0 2 0.08 -0.07 0.20 o 10 0 2 93.56 97.88 3.61 o -10 1 2 38.75 37.11 0.75 o -9 1 2 59.91 61.79 1.24 o -8 1 2 1336.28 1343.66 24.41 o -7 1 2 29.49 26.03 0.42 o -6 1 2 124.72 109.25 1.76 o -5 1 2 6.85 6.37 0.31 o -4 1 2 411.70 451.73 8.76 o -3 1 2 35.65 31.98 0.64 o -2 1 2 119.50 113.17 1.88 o -1 1 2 405.22 372.30 6.49 o 0 1 2 13.71 7.43 0.25 o 1 1 2 79.63 76.98 1.50 o 2 1 2 1571.20 1586.90 32.70 o 3 1 2 142.76 172.74 4.31 o 4 1 2 300.71 331.19 7.53 o 5 1 2 3.70 2.88 0.13 o 6 1 2 0.10 0.17 0.09 o 7 1 2 19.52 21.75 0.61 o 8 1 2 25.71 21.72 0.57 o 9 1 2 16.05 18.50 0.50 o -10 2 2 17.54 17.07 0.41 o -9 2 2 35.99 39.38 0.81 o -8 2 2 375.36 377.30 6.85 o -7 2 2 17.51 17.96 0.34 o -6 2 2 30.59 30.02 0.46 o -5 2 2 286.24 292.45 6.11 o -4 2 2 4.27 2.81 0.20 o -3 2 2 1304.73 1329.10 24.17 o -2 2 2 7322.81 6414.38 312.87 o 0 2 2 650.61 642.52 10.58 o 1 2 2 468.72 414.23 6.82 o 2 2 2 2512.42 2386.16 43.20 o 3 2 2 294.68 274.74 5.69 o 4 2 2 1818.57 1918.40 47.48 o 5 2 2 92.27 81.95 1.10 o 6 2 2 74.10 74.50 1.08 o 7 2 2 125.25 114.54 2.01 o 8 2 2 25.92 22.68 0.50 o 9 2 2 69.44 71.04 1.40 o -10 3 2 7.50 6.70 0.24 o -9 3 2 287.72 302.87 6.92 o -8 3 2 157.02 174.69 3.40 o -7 3 2 27.69 22.15 0.43 o -6 3 2 13.20 11.49 0.26 o -5 3 2 40.22 35.65 0.60 o -4 3 2 104.44 110.12 2.17 o -3 3 2 0.03 0.26 0.16 o -2 3 2 990.03 1003.60 19.39 o -1 3 2 1226.22 1227.93 25.26 o 0 3 2 5.24 3.68 0.16 o 1 3 2 193.46 188.31 3.28 o 2 3 2 9.93 8.68 0.38 o 3 3 2 0.06 0.56 0.21 o 4 3 2 0.27 1.00 0.09 o 5 3 2 68.71 67.26 0.94 o 6 3 2 43.36 53.18 0.78 o 7 3 2 59.07 70.84 1.32 o 8 3 2 0.24 0.48 0.14 o 9 3 2 29.09 35.21 0.77 o -9 4 2 83.05 99.23 2.10 o -8 4 2 0.05 0.39 0.16 o -7 4 2 123.18 125.66 2.46 o -6 4 2 3.43 2.56 0.18 o -5 4 2 600.68 573.60 9.01 o -4 4 2 38.51 36.16 0.58 o -3 4 2 115.10 125.53 2.84 o -2 4 2 3614.11 3726.37 76.48 o -1 4 2 321.91 361.38 7.39 o 0 4 2 18.99 19.31 0.49 o 1 4 2 570.96 590.53 11.33 o 2 4 2 694.48 702.54 15.48 o 3 4 2 592.21 613.47 9.18 o 4 4 2 231.56 241.45 3.78 o 5 4 2 233.90 211.65 3.06 o 6 4 2 436.11 402.64 5.95 o 7 4 2 8.22 9.74 0.37 o 8 4 2 12.77 11.71 0.36 o 9 4 2 20.16 16.21 0.53 o -9 5 2 1.06 1.79 0.12 o -8 5 2 17.34 16.42 0.42 o -7 5 2 4.15 4.12 0.18 o -6 5 2 33.91 31.82 0.62 o -5 5 2 12.97 10.31 0.24 o -4 5 2 2.19 1.68 0.10 o -3 5 2 39.75 38.76 0.62 o -2 5 2 341.12 373.60 5.66 o -1 5 2 90.53 93.69 2.18 o 0 5 2 0.55 4.75 0.43 o 1 5 2 94.30 96.23 1.50 o 2 5 2 47.69 43.66 0.63 o 3 5 2 52.17 45.88 0.64 o 4 5 2 54.68 52.15 0.86 o 5 5 2 30.16 40.71 0.72 o 6 5 2 9.62 11.58 0.29 o 7 5 2 82.16 98.57 2.27 o 8 5 2 33.74 33.81 1.03 o -8 6 2 53.97 61.17 1.35 o -7 6 2 63.76 67.18 1.44 o -6 6 2 121.51 129.07 2.22 o -5 6 2 311.43 302.69 5.94 o -4 6 2 91.16 83.24 1.42 o -3 6 2 96.12 94.10 1.42 o -2 6 2 274.09 272.46 3.55 o -1 6 2 5.31 4.92 0.15 o 0 6 2 24.50 26.07 0.41 o 1 6 2 0.74 1.04 0.16 o 2 6 2 45.25 51.15 0.82 o 3 6 2 97.22 104.50 1.44 o 4 6 2 12.95 8.98 0.27 o 5 6 2 454.48 450.44 8.59 o 6 6 2 51.49 51.70 1.11 o 7 6 2 0.24 0.20 0.15 o 8 6 2 96.25 95.20 3.22 o -8 7 2 3.99 4.13 0.49 o -7 7 2 64.22 61.75 2.12 o -6 7 2 226.28 251.08 5.81 o -5 7 2 38.44 34.57 0.67 o -4 7 2 210.66 221.75 4.19 o -3 7 2 98.12 89.96 1.51 o -2 7 2 22.31 22.18 0.40 o -1 7 2 22.27 20.10 0.34 o 0 7 2 121.47 115.71 1.61 o 1 7 2 74.42 68.10 1.06 o 2 7 2 103.92 97.69 1.87 o 3 7 2 46.10 47.99 0.91 o 4 7 2 21.84 24.83 0.67 o 5 7 2 70.23 69.63 1.48 o 6 7 2 0.73 0.06 0.08 o 7 7 2 10.78 11.17 0.75 o -6 8 2 0.15 0.17 0.14 o -5 8 2 0.65 1.08 0.14 o -4 8 2 248.18 251.23 5.14 o -3 8 2 20.20 17.61 0.38 o -2 8 2 25.84 28.90 0.60 o -1 8 2 0.69 0.94 0.13 o 0 8 2 14.88 13.78 0.35 o 1 8 2 183.13 198.62 3.30 o 2 8 2 0.08 0.19 0.14 o 3 8 2 21.99 21.55 0.48 o 4 8 2 0.61 0.36 0.18 o 5 8 2 50.76 52.51 1.25 o 6 8 2 12.03 16.08 0.96 o -5 9 2 191.10 197.68 5.99 o -4 9 2 6.79 8.13 0.36 o -3 9 2 40.17 42.00 0.88 o -2 9 2 5.35 4.63 0.21 o -1 9 2 65.62 68.37 1.57 o 0 9 2 8.63 8.91 0.26 o 1 9 2 50.77 49.63 0.95 o 2 9 2 1.37 1.36 0.15 o 3 9 2 12.98 11.05 0.30 o 4 9 2 87.22 79.95 3.19 o -2 10 2 6.13 5.79 0.20 o -1 10 2 3.90 2.40 0.26 o 0 10 2 27.59 26.31 0.60 o 1 10 2 68.67 62.01 1.77 o -9 0 3 850.63 859.72 19.57 o -7 0 3 12.07 10.58 0.30 o -5 0 3 291.49 367.13 11.67 o -3 0 3 19.51 30.02 0.90 o -1 0 3 1494.70 1419.57 39.20 o 1 0 3 21.27 8.41 0.74 o 3 0 3 1006.11 1037.15 33.35 o 5 0 3 5.69 5.91 0.27 o 7 0 3 297.96 296.16 10.35 o 9 0 3 0.01 0.08 0.19 o -10 1 3 35.39 34.73 0.71 o -9 1 3 38.81 37.89 0.85 o -8 1 3 8.23 11.06 0.37 o -7 1 3 322.23 324.66 4.61 o -6 1 3 35.18 34.81 0.67 o -5 1 3 927.01 967.48 20.12 o -4 1 3 0.00 1.11 0.16 o -3 1 3 3827.53 3695.57 116.17 o -2 1 3 381.02 417.71 7.20 o -1 1 3 1144.28 1105.72 18.29 o 0 1 3 6.98 4.21 0.16 o 1 1 3 640.67 575.33 11.05 o 2 1 3 54.62 49.64 1.30 o 3 1 3 2247.00 2413.90 60.10 o 4 1 3 140.57 163.63 4.15 o 5 1 3 224.90 205.20 2.96 o 6 1 3 228.38 231.92 3.79 o 7 1 3 0.13 0.27 0.12 o 8 1 3 31.36 33.58 0.86 o 9 1 3 21.52 30.79 0.85 o -10 2 3 9.50 6.82 0.45 o -9 2 3 213.51 226.58 4.39 o -8 2 3 4.62 3.93 0.16 o -7 2 3 76.27 76.71 1.09 o -6 2 3 2.24 2.19 0.10 o -5 2 3 143.34 154.75 3.53 o -4 2 3 398.34 467.24 9.66 o -3 2 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