#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223413.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_2223413_Fobs loop_ _publ_author_name 'Penthala, Narsimha Reddy' 'Reddy, Thirupathi Reddy Yerram' 'Parkin, Sean' 'Crooks, Peter A.' _publ_section_title ; 3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-5-yl)-3-hydroxy-1-phenylindolin-2-one ethanol solvate ; _journal_coeditor_code HG2557 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2439 _journal_page_last o2440 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.152 _cell_angle_beta 74.413 _cell_angle_gamma 74.090 _cell_length_a 7.4912 _cell_length_b 11.0018 _cell_length_c 12.0835 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file hg2557Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x09075 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.47 _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 1 0 0 1459.64 1535.21 32.44 o 2 0 0 1180.89 1105.12 23.38 o 3 0 0 96.05 84.25 1.88 o 4 0 0 433.10 463.79 10.83 o 5 0 0 96.84 98.52 1.94 o 6 0 0 27.40 25.32 0.74 o 7 0 0 35.49 31.64 0.84 o 8 0 0 19.29 23.65 0.91 o -8 1 0 36.03 40.74 1.54 o -7 1 0 24.27 21.06 0.61 o -6 1 0 43.55 48.56 1.22 o -5 1 0 9.97 8.75 0.28 o -4 1 0 96.67 105.57 2.94 o -3 1 0 4.53 6.02 0.32 o -2 1 0 1772.78 1670.22 35.41 o -1 1 0 3980.85 3899.83 82.14 o 0 1 0 27.07 37.05 1.02 o 1 1 0 4151.03 4284.85 155.27 o 2 1 0 2103.20 1890.35 43.84 o 3 1 0 3835.29 4146.70 95.91 o 4 1 0 142.33 126.06 3.93 o 5 1 0 80.86 74.12 1.49 o 6 1 0 454.77 444.11 11.50 o 7 1 0 114.47 110.12 2.61 o 8 1 0 1.34 2.11 0.21 o -8 2 0 80.18 75.41 2.75 o -7 2 0 1.35 0.81 0.32 o -6 2 0 1.01 0.47 0.17 o -5 2 0 278.83 286.57 5.30 o -4 2 0 61.32 56.62 1.07 o -3 2 0 172.33 171.76 4.11 o -2 2 0 941.45 917.41 23.99 o -1 2 0 2066.83 2084.52 53.90 o 0 2 0 824.67 818.32 21.31 o 1 2 0 970.46 875.56 22.66 o 2 2 0 188.97 177.02 5.67 o 3 2 0 0.07 0.53 0.23 o 4 2 0 46.74 51.19 2.16 o 5 2 0 86.57 98.80 1.89 o 6 2 0 45.46 41.22 0.86 o 7 2 0 15.43 21.19 1.18 o 8 2 0 0.07 0.14 0.20 o -7 3 0 52.36 58.51 1.79 o -6 3 0 0.13 0.12 0.22 o -5 3 0 73.57 72.08 1.84 o -4 3 0 0.25 0.33 0.25 o -3 3 0 0.60 -0.01 0.31 o -2 3 0 164.22 176.02 4.70 o -1 3 0 8.29 6.60 0.45 o 0 3 0 3.60 4.61 0.35 o 1 3 0 560.81 531.16 15.80 o 2 3 0 89.01 73.78 2.27 o 3 3 0 452.75 464.72 11.96 o 4 3 0 12.31 21.40 0.94 o 5 3 0 99.90 96.10 1.72 o 6 3 0 603.17 638.25 12.51 o 7 3 0 54.11 62.65 1.71 o 8 3 0 17.79 17.74 0.58 o -7 4 0 81.66 72.56 3.08 o -6 4 0 321.09 344.04 8.98 o -5 4 0 95.77 99.84 2.69 o -4 4 0 14.14 14.24 0.52 o -3 4 0 397.95 402.26 7.98 o -2 4 0 109.24 137.68 4.33 o -1 4 0 201.70 214.99 6.58 o 0 4 0 248.95 270.03 9.86 o 1 4 0 154.21 161.94 6.02 o 2 4 0 116.68 116.67 3.51 o 3 4 0 135.77 136.36 4.17 o 4 4 0 161.48 182.08 5.57 o 5 4 0 3.60 2.44 0.39 o 6 4 0 73.82 59.02 1.19 o 7 4 0 116.33 130.89 3.05 o 8 4 0 0.37 0.57 0.22 o -7 5 0 8.50 6.53 0.50 o -6 5 0 194.40 195.01 5.15 o -5 5 0 3.78 3.79 0.25 o -4 5 0 2.03 1.44 0.18 o -3 5 0 47.74 43.72 0.84 o -2 5 0 40.11 51.44 1.30 o -1 5 0 317.23 355.00 10.79 o 0 5 0 287.64 278.89 8.47 o 1 5 0 83.41 85.20 4.78 o 2 5 0 314.68 319.91 9.44 o 3 5 0 0.00 0.19 0.39 o 4 5 0 26.53 18.96 0.45 o 5 5 0 334.49 318.27 5.36 o 6 5 0 28.86 26.26 0.61 o 7 5 0 0.00 0.01 0.24 o 8 5 0 2.72 2.60 0.21 o -6 6 0 46.39 47.19 1.27 o -5 6 0 543.66 587.95 15.04 o -4 6 0 21.75 20.35 0.77 o -3 6 0 539.00 537.60 9.20 o -2 6 0 305.34 306.41 8.99 o -1 6 0 0.12 0.90 0.39 o 0 6 0 0.92 0.06 0.43 o 1 6 0 405.23 432.09 23.07 o 2 6 0 11.75 14.90 1.01 o 3 6 0 183.52 167.71 3.66 o 4 6 0 37.62 31.32 0.89 o 5 6 0 459.62 468.25 9.29 o 6 6 0 133.95 128.08 2.69 o 7 6 0 117.38 106.77 2.50 o 8 6 0 11.46 8.42 0.33 o -5 7 0 41.50 42.49 1.18 o -4 7 0 66.09 62.07 1.84 o -3 7 0 184.37 174.67 4.33 o -2 7 0 430.60 405.70 7.44 o -1 7 0 137.66 136.46 3.19 o 0 7 0 204.55 199.08 4.50 o 1 7 0 69.38 78.12 1.60 o 2 7 0 179.16 176.90 3.41 o 3 7 0 24.80 20.94 0.46 o 4 7 0 0.25 0.43 0.17 o 5 7 0 6.03 4.70 0.25 o 6 7 0 155.78 157.67 4.49 o 7 7 0 12.37 12.04 0.37 o 8 7 0 24.50 19.16 0.76 o -5 8 0 30.77 28.63 0.96 o -4 8 0 167.33 183.33 4.53 o -3 8 0 28.18 31.64 0.87 o -2 8 0 206.92 186.47 4.74 o -1 8 0 315.09 308.79 7.58 o 0 8 0 170.59 158.30 3.17 o 1 8 0 108.31 114.72 2.28 o 2 8 0 261.69 254.03 4.88 o 3 8 0 73.35 68.54 1.29 o 4 8 0 12.05 11.06 0.47 o 5 8 0 95.62 89.19 2.17 o 6 8 0 96.94 100.56 2.89 o 7 8 0 0.12 0.04 0.28 o -4 9 0 12.43 11.17 0.42 o -3 9 0 19.35 18.53 0.54 o -2 9 0 21.24 24.20 0.95 o -1 9 0 48.86 43.42 1.34 o 0 9 0 76.24 77.14 2.09 o 1 9 0 94.46 93.13 2.53 o 2 9 0 368.42 376.34 7.22 o 3 9 0 136.60 136.44 2.66 o 4 9 0 2.32 1.48 0.27 o 5 9 0 16.83 17.96 0.57 o 6 9 0 14.16 15.68 0.74 o 7 9 0 95.15 95.85 3.33 o -3 10 0 35.06 38.70 0.94 o -2 10 0 10.67 9.81 0.51 o -1 10 0 449.32 453.12 12.44 o 0 10 0 239.93 252.19 5.89 o 1 10 0 88.40 83.53 2.57 o 2 10 0 13.85 16.81 0.63 o 3 10 0 2.49 2.46 0.30 o 4 10 0 0.06 0.44 0.45 o 5 10 0 579.07 614.44 16.45 o 6 10 0 174.42 178.51 6.12 o -2 11 0 52.47 41.22 1.51 o -1 11 0 5.96 6.88 0.48 o 0 11 0 60.48 69.91 2.52 o 1 11 0 0.37 0.01 0.20 o 2 11 0 15.79 15.82 0.73 o 3 11 0 82.19 83.54 2.31 o 4 11 0 127.73 130.52 4.25 o 5 11 0 0.69 0.50 0.26 o 6 11 0 24.74 22.79 1.22 o -1 12 0 0.13 0.15 0.20 o 0 12 0 0.21 1.31 0.24 o 1 12 0 3.24 0.99 0.20 o 2 12 0 1.82 0.54 0.30 o 3 12 0 25.28 27.65 1.40 o 4 12 0 27.57 21.72 1.75 o -4 -12 1 18.59 15.45 0.88 o -3 -12 1 179.60 182.74 8.04 o -2 -12 1 162.46 148.78 5.62 o -1 -12 1 97.25 96.83 3.06 o 0 -12 1 3.75 2.41 0.26 o 1 -12 1 2.34 1.22 0.51 o -5 -11 1 10.26 9.28 0.47 o -4 -11 1 315.53 323.88 8.67 o -3 -11 1 314.50 314.07 11.49 o -2 -11 1 80.57 93.87 2.61 o -1 -11 1 68.91 76.86 2.16 o 0 -11 1 77.68 76.62 2.91 o 1 -11 1 57.98 53.02 1.93 o 2 -11 1 112.00 120.44 4.21 o -6 -10 1 15.34 18.25 0.75 o -5 -10 1 30.85 36.19 1.09 o -4 -10 1 656.44 690.54 18.46 o -3 -10 1 312.69 330.11 8.83 o -2 -10 1 538.04 525.18 18.16 o -1 -10 1 8.22 6.64 0.38 o 0 -10 1 71.44 83.65 2.02 o 1 -10 1 78.78 86.16 3.09 o 2 -10 1 2.00 1.76 0.23 o 3 -10 1 0.06 -0.10 0.15 o -7 -9 1 67.05 65.67 2.30 o -6 -9 1 0.03 -0.13 0.27 o -5 -9 1 47.62 50.50 1.46 o -4 -9 1 0.87 0.48 0.24 o -3 -9 1 73.53 73.33 2.06 o -2 -9 1 11.29 15.94 0.49 o -1 -9 1 877.66 865.54 21.21 o 0 -9 1 13.61 15.00 0.53 o 1 -9 1 49.28 46.21 1.17 o 2 -9 1 130.85 131.70 4.91 o 3 -9 1 1.11 1.33 0.21 o 4 -9 1 97.99 104.99 2.73 o -7 -8 1 14.58 10.15 0.51 o -6 -8 1 65.64 61.70 2.84 o -5 -8 1 206.39 211.48 5.16 o -4 -8 1 55.82 54.53 1.89 o -3 -8 1 119.50 119.88 2.91 o -2 -8 1 426.08 416.46 8.69 o -1 -8 1 121.40 144.41 3.44 o 0 -8 1 0.64 1.18 0.18 o 1 -8 1 174.87 169.96 3.42 o 2 -8 1 123.29 119.38 3.42 o 3 -8 1 232.35 234.75 5.38 o 4 -8 1 6.11 4.77 0.24 o 5 -8 1 7.29 6.37 0.33 o -7 -7 1 10.85 13.40 0.37 o -6 -7 1 5.44 7.04 0.41 o -5 -7 1 43.12 48.23 1.28 o -4 -7 1 11.47 11.75 0.40 o -3 -7 1 2.84 4.23 0.25 o -2 -7 1 508.19 519.28 10.76 o -1 -7 1 138.52 140.86 2.75 o 0 -7 1 188.60 180.73 3.59 o 1 -7 1 152.30 145.16 2.93 o 2 -7 1 587.30 567.81 10.37 o 3 -7 1 144.13 136.75 2.93 o 4 -7 1 302.58 300.25 7.61 o 5 -7 1 0.74 0.76 0.22 o 6 -7 1 26.47 23.25 1.08 o -8 -6 1 21.88 23.58 0.66 o -7 -6 1 14.60 11.37 0.39 o -6 -6 1 157.60 160.17 3.35 o -5 -6 1 29.50 29.84 0.73 o -4 -6 1 62.69 60.66 1.29 o -3 -6 1 214.24 187.94 4.09 o -2 -6 1 67.38 76.35 4.12 o -1 -6 1 595.80 627.64 32.16 o 0 -6 1 3.32 5.36 0.40 o 1 -6 1 59.10 56.39 1.98 o 2 -6 1 322.30 309.73 8.34 o 3 -6 1 37.17 43.88 0.96 o 4 -6 1 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