#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/28/2202820.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_2202820_Fobs loop_ _publ_author_name Vasu 'Nirmala, K. A.' 'Chopra, Deepak' 'Vishwas, M.' _publ_section_title ; Ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1549 _journal_page_last o1550 _journal_volume 59 _journal_year 2003 _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 96.364 _cell_angle_gamma 90.000 _cell_length_a 12.0284 _cell_length_b 7.3583 _cell_length_c 13.5615 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file ob6303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' benzo2_m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.91 _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 4960.26 4471.98 68.30 o 3 0 0 3984.15 3675.12 34.21 o 4 0 0 1617.00 1692.00 15.61 o 5 0 0 30.89 22.50 0.52 o 6 0 0 107.89 144.43 1.74 o 7 0 0 156.74 177.74 2.12 o 8 0 0 0.39 2.49 0.68 o 9 0 0 293.74 288.45 12.58 o 10 0 0 326.12 342.19 4.76 o 11 0 0 127.23 135.47 2.51 o 12 0 0 22.54 21.64 1.50 o 1 1 0 1681.38 1618.38 10.73 o 2 1 0 2045.32 1990.95 13.08 o 3 1 0 332.64 327.78 2.29 o 4 1 0 41.86 33.12 0.41 o 5 1 0 11.72 11.23 0.28 o 6 1 0 54.53 69.43 0.74 o 7 1 0 113.04 119.02 1.11 o 8 1 0 169.89 155.27 1.75 o 9 1 0 396.35 398.47 3.36 o 10 1 0 89.39 81.44 1.12 o 11 1 0 24.18 20.62 0.69 o 12 1 0 6.35 8.16 0.77 o 13 1 0 2.03 1.86 0.89 o 14 1 0 13.51 21.87 1.61 o 0 2 0 3074.82 3020.35 28.06 o 1 2 0 2489.09 2452.41 15.96 o 2 2 0 51.46 50.08 0.53 o 3 2 0 830.48 825.97 6.84 o 4 2 0 236.39 219.61 1.68 o 5 2 0 1336.71 1381.39 9.15 o 6 2 0 538.59 561.99 3.95 o 7 2 0 244.26 261.12 4.10 o 8 2 0 224.79 224.64 2.10 o 9 2 0 77.98 77.87 1.07 o 10 2 0 98.19 90.21 1.36 o 11 2 0 43.43 39.32 1.10 o 12 2 0 2.71 2.69 0.63 o 13 2 0 9.18 9.43 0.92 o 14 2 0 7.81 10.90 1.42 o 1 3 0 511.84 561.55 3.90 o 2 3 0 439.64 472.75 3.34 o 3 3 0 900.37 872.63 5.91 o 4 3 0 20.71 20.24 0.43 o 5 3 0 5.71 5.25 0.26 o 6 3 0 71.88 71.73 0.92 o 7 3 0 180.24 187.07 1.82 o 8 3 0 189.79 183.15 2.08 o 9 3 0 1002.13 1041.10 8.83 o 10 3 0 18.84 21.21 1.22 o 11 3 0 0.07 0.21 0.51 o 12 3 0 19.12 18.08 1.37 o 13 3 0 0.22 1.52 0.68 o 14 3 0 0.43 3.37 1.18 o 0 4 0 6085.36 6266.96 57.76 o 1 4 0 988.71 981.40 6.68 o 2 4 0 240.63 227.10 1.85 o 3 4 0 159.34 167.96 1.47 o 4 4 0 339.33 358.47 4.61 o 5 4 0 24.68 24.61 0.56 o 6 4 0 10.96 12.95 0.46 o 7 4 0 18.69 19.05 0.82 o 8 4 0 1.96 2.46 0.45 o 9 4 0 210.36 212.03 2.91 o 10 4 0 114.99 117.97 2.04 o 11 4 0 51.29 51.48 1.35 o 12 4 0 5.83 9.47 0.73 o 13 4 0 0.81 3.87 0.72 o 1 5 0 217.65 213.16 2.99 o 2 5 0 28.67 27.72 0.54 o 3 5 0 40.07 39.38 0.71 o 4 5 0 0.40 0.20 0.28 o 5 5 0 4.38 5.27 0.50 o 6 5 0 0.36 0.67 0.44 o 7 5 0 17.43 19.09 0.69 o 8 5 0 43.84 47.23 1.23 o 9 5 0 21.23 22.66 0.95 o 10 5 0 6.16 7.95 0.83 o 11 5 0 5.60 6.39 0.71 o 12 5 0 0.05 1.00 0.79 o 0 6 0 1258.03 1321.21 12.84 o 1 6 0 200.34 176.33 1.70 o 2 6 0 29.53 35.78 0.68 o 3 6 0 77.77 79.49 1.29 o 4 6 0 0.19 -0.05 0.39 o 5 6 0 32.37 33.86 0.88 o 6 6 0 0.56 1.84 0.45 o 7 6 0 21.72 20.62 0.88 o 8 6 0 17.38 18.25 0.89 o 9 6 0 3.57 4.73 0.67 o 10 6 0 0.44 1.94 0.64 o 1 7 0 72.87 64.13 1.08 o 2 7 0 0.43 0.06 0.47 o 3 7 0 20.23 17.94 0.73 o 4 7 0 0.54 0.34 0.44 o 5 7 0 8.82 7.67 0.58 o 6 7 0 59.88 54.47 1.41 o 7 7 0 4.08 5.59 0.67 o 8 7 0 46.10 49.17 1.42 o 0 8 0 103.95 107.69 3.65 o 1 8 0 7.29 7.83 0.86 o 2 8 0 4.18 3.18 0.58 o 3 8 0 2.17 2.51 0.57 o 4 8 0 0.81 1.96 0.63 o 5 8 0 1.88 3.52 0.66 o 6 8 0 11.61 13.48 0.87 o 1 9 0 1.72 -0.08 1.10 o 2 9 0 4.24 3.30 0.95 o 3 9 0 5.18 6.11 1.31 o -14 1 1 7.02 14.05 1.42 o -13 1 1 75.47 69.81 2.71 o -12 1 1 30.37 30.47 1.20 o -11 1 1 69.93 68.15 1.39 o -10 1 1 208.90 190.46 3.56 o -9 1 1 233.00 213.13 4.19 o -8 1 1 15.64 17.16 0.41 o -7 1 1 459.74 478.97 3.45 o -6 1 1 1218.72 1408.46 9.34 o -5 1 1 824.99 866.82 5.83 o -4 1 1 107.09 105.97 0.90 o -3 1 1 2009.26 1965.80 13.93 o -2 1 1 110.96 121.32 1.18 o -1 1 1 0.54 -0.13 0.13 o 0 1 1 1402.52 1412.35 10.14 o 1 1 1 1648.55 1550.71 11.21 o 2 1 1 1113.73 1081.09 7.76 o 3 1 1 2009.54 1928.10 14.03 o 4 1 1 49.72 40.71 0.45 o 5 1 1 45.02 59.56 0.62 o 6 1 1 145.78 134.50 1.17 o 7 1 1 57.64 60.68 0.71 o 8 1 1 27.42 23.71 0.53 o 9 1 1 1972.09 1984.16 14.38 o 10 1 1 562.72 562.35 5.11 o 11 1 1 15.76 19.06 0.77 o 12 1 1 23.39 23.32 1.10 o 13 1 1 1.12 1.37 0.61 o -14 2 1 49.78 54.30 2.50 o -13 2 1 0.12 0.25 0.83 o -12 2 1 2.63 4.23 0.85 o -11 2 1 6.44 5.69 0.56 o -10 2 1 8.33 6.86 0.50 o -9 2 1 33.90 33.87 0.69 o -8 2 1 216.54 223.85 2.08 o -7 2 1 10.61 13.11 0.38 o -6 2 1 1.70 4.46 0.41 o -5 2 1 100.30 115.98 1.04 o -4 2 1 679.38 741.53 5.50 o -3 2 1 434.00 467.64 3.53 o -2 2 1 2670.74 2748.74 17.84 o -1 2 1 598.82 694.68 4.66 o 0 2 1 30592.15 13442.77 129.22 o 1 2 1 8120.47 7551.21 53.71 o 2 2 1 2193.35 2162.89 14.11 o 3 2 1 0.50 0.99 0.19 o 4 2 1 635.65 627.31 4.71 o 5 2 1 81.68 78.92 0.89 o 6 2 1 415.87 417.96 3.35 o 7 2 1 825.65 816.82 10.20 o 8 2 1 121.03 132.16 1.43 o 9 2 1 153.25 156.13 1.88 o 10 2 1 294.36 299.62 3.11 o 11 2 1 62.12 65.87 1.73 o 12 2 1 44.11 45.87 1.69 o 13 2 1 30.12 30.66 1.30 o 14 2 1 13.14 14.14 1.02 o -13 3 1 0.80 2.10 0.69 o -12 3 1 3.48 2.55 0.54 o -11 3 1 4.66 5.02 0.60 o -10 3 1 0.50 0.68 0.51 o -9 3 1 3.53 2.62 0.45 o -8 3 1 221.44 214.52 2.06 o -7 3 1 77.05 78.44 1.01 o -6 3 1 605.31 626.65 4.51 o -5 3 1 9.33 10.38 0.41 o -4 3 1 9.60 9.91 0.31 o -3 3 1 19.13 16.73 0.38 o -2 3 1 65.18 67.70 0.71 o -1 3 1 359.14 347.05 2.52 o 0 3 1 4.67 4.96 0.33 o 1 3 1 505.34 547.91 3.81 o 2 3 1 29.07 28.95 0.44 o 3 3 1 8.38 10.14 0.28 o 4 3 1 119.20 114.44 1.05 o 5 3 1 25.69 24.22 0.49 o 6 3 1 20.64 22.77 0.56 o 7 3 1 23.48 21.94 0.68 o 8 3 1 17.05 15.12 0.60 o 9 3 1 213.19 213.37 2.41 o 10 3 1 52.46 54.65 1.49 o 11 3 1 32.37 32.78 1.06 o 12 3 1 1.32 3.09 0.69 o 13 3 1 14.35 16.71 1.06 o -13 4 1 0.92 1.16 0.75 o -12 4 1 0.00 0.54 0.58 o -11 4 1 1.38 1.23 0.72 o -10 4 1 0.26 0.38 0.55 o -9 4 1 2.63 2.99 0.56 o -8 4 1 24.18 21.84 0.82 o -7 4 1 23.11 19.79 0.56 o -6 4 1 29.03 24.87 0.59 o -5 4 1 7.81 7.57 0.40 o -4 4 1 13.72 15.52 0.40 o -3 4 1 24.24 24.04 0.46 o -2 4 1 7.34 7.32 0.53 o -1 4 1 204.74 216.82 1.78 o 0 4 1 1520.46 1576.78 10.47 o 1 4 1 2077.34 2156.26 14.17 o 2 4 1 5.32 5.89 0.34 o 3 4 1 40.91 40.11 0.58 o 4 4 1 126.59 114.55 1.11 o 5 4 1 73.20 79.76 1.20 o 6 4 1 21.87 22.94 0.66 o 7 4 1 0.14 0.07 0.39 o 8 4 1 14.47 14.51 0.62 o 9 4 1 0.10 0.77 0.58 o 10 4 1 9.28 9.12 0.75 o 11 4 1 1.38 2.46 0.81 o 12 4 1 16.01 19.41 1.69 o 13 4 1 11.69 14.83 1.61 o -12 5 1 0.12 1.43 0.90 o -11 5 1 0.05 0.26 0.55 o -10 5 1 40.75 38.83 1.20 o -9 5 1 121.26 118.28 2.07 o -8 5 1 25.61 25.98 0.93 o -7 5 1 130.07 128.22 2.07 o -6 5 1 480.67 453.93 4.30 o -5 5 1 4.40 5.31 0.39 o -4 5 1 45.84 39.64 0.93 o -3 5 1 10.39 11.36 0.38 o -2 5 1 76.76 75.56 0.98 o -1 5 1 103.10 100.40 1.20 o 0 5 1 170.33 159.22 2.41 o 1 5 1 260.33 260.31 2.35 o 2 5 1 3.06 1.94 0.41 o 3 5 1 242.01 244.24 2.28 o 4 5 1 1.71 2.47 0.39 o 5 5 1 1.74 1.78 0.39 o 6 5 1 2.32 2.26 0.42 o 7 5 1 4.15 4.94 0.49 o 8 5 1 133.25 134.97 2.07 o 9 5 1 419.06 442.43 5.21 o 10 5 1 281.26 285.17 4.81 o 11 5 1 0.97 0.45 0.76 o 12 5 1 21.33 22.79 1.82 o -10 6 1 1.24 2.31 0.83 o -9 6 1 0.50 1.44 0.59 o -8 6 1 46.41 45.38 1.27 o -7 6 1 15.24 14.40 0.79 o -6 6 1 0.01 0.78 0.49 o -5 6 1 7.02 5.85 0.49 o -4 6 1 1.24 0.92 0.40 o -3 6 1 0.27 0.38 0.29 o -2 6 1 32.32 32.07 0.65 o -1 6 1 21.59 19.29 1.26 o 0 6 1 477.97 473.80 3.64 o 1 6 1 165.04 154.61 1.98 o 2 6 1 4.50 5.21 1.05 o 3 6 1 59.98 62.96 1.16 o 4 6 1 10.19 9.31 0.55 o 5 6 1 10.46 10.67 0.59 o 6 6 1 17.79 18.69 0.72 o 7 6 1 21.19 22.57 0.79 o 8 6 1 26.30 28.87 1.06 o 9 6 1 72.68 74.79 2.77 o 10 6 1 40.48 41.48 1.33 o -8 7 1 13.05 12.56 0.85 o -7 7 1 16.51 17.21 0.91 o -6 7 1 0.96 0.93 0.56 o -5 7 1 11.82 11.85 0.76 o -4 7 1 0.71 0.18 0.45 o -3 7 1 9.08 9.89 0.64 o -2 7 1 14.38 13.66 0.67 o -1 7 1 15.52 18.74 0.58 o 0 7 1 3.28 4.43 0.51 o 1 7 1 6.83 6.27 0.63 o 2 7 1 0.89 0.97 0.46 o 3 7 1 2.86 3.13 0.51 o 4 7 1 0.01 -0.14 0.42 o 5 7 1 0.37 0.24 0.45 o 6 7 1 6.61 8.85 0.63 o 7 7 1 1.69 2.24 0.69 o 8 7 1 21.15 23.22 1.05 o -6 8 1 0.00 0.25 0.76 o -5 8 1 0.43 0.81 0.60 o -4 8 1 5.00 4.40 0.79 o -3 8 1 0.00 -0.17 1.17 o -2 8 1 12.65 10.49 0.86 o -1 8 1 6.18 4.14 0.80 o 0 8 1 164.01 149.79 2.46 o 1 8 1 141.34 126.00 1.92 o 2 8 1 13.04 11.59 0.72 o 3 8 1 0.96 0.73 0.67 o 4 8 1 0.60 0.93 0.53 o 5 8 1 3.65 3.22 0.68 o 6 8 1 0.82 0.53 0.99 o -3 9 1 0.00 -0.37 1.06 o -1 9 1 3.94 0.65 1.53 o 0 9 1 18.41 17.51 2.67 o 1 9 1 38.41 34.70 3.26 o 2 9 1 0.00 0.99 1.47 o -14 0 2 101.65 130.60 4.01 o -13 0 2 11.57 12.37 1.32 o -12 0 2 63.57 48.15 2.17 o -11 0 2 55.68 51.84 2.17 o -10 0 2 2.04 2.51 0.45 o -9 0 2 237.62 238.85 2.83 o -8 0 2 224.50 241.73 5.53 o -7 0 2 1073.25 1081.73 10.32 o -6 0 2 1258.16 1369.60 12.85 o -5 0 2 5591.35 5840.81 53.83 o -4 0 2 3216.29 3094.16 28.53 o -3 0 2 23.22 30.02 0.61 o -2 0 2 111.50 94.24 1.97 o -1 0 2 4.05 3.14 0.17 o 0 0 2 3365.54 3256.78 38.56 o 2 0 2 4056.68 3450.40 89.39 o 3 0 2 0.59 -0.05 0.37 o 4 0 2 3199.26 3097.45 54.74 o 5 0 2 1353.84 1409.84 13.15 o 6 0 2 1090.08 1154.36 10.90 o 7 0 2 30.04 26.56 0.63 o 8 0 2 17.20 18.48 0.59 o 9 0 2 700.44 693.87 8.56 o 10 0 2 272.36 255.32 3.83 o 11 0 2 39.68 33.18 1.65 o 12 0 2 4.57 5.29 1.00 o 13 0 2 164.03 166.17 4.40 o -14 1 2 0.22 1.18 0.96 o -13 1 2 1.55 1.86 0.87 o -12 1 2 1.43 1.19 0.62 o -11 1 2 79.13 75.48 1.49 o -10 1 2 147.24 144.47 2.10 o -9 1 2 7.40 8.69 0.35 o -8 1 2 0.08 -0.13 0.24 o -7 1 2 94.77 99.61 0.99 o -6 1 2 3745.19 4078.34 26.39 o -5 1 2 258.16 272.86 2.04 o -4 1 2 281.42 295.29 2.13 o -3 1 2 513.92 492.47 3.37 o -2 1 2 1072.99 1061.78 7.75 o -1 1 2 1580.39 1583.21 10.39 o 0 1 2 5353.41 4973.19 35.60 o 1 1 2 2827.41 2657.21 19.01 o 2 1 2 67.96 59.52 0.83 o 3 1 2 754.14 746.41 5.46 o 4 1 2 226.16 270.62 2.18 o 5 1 2 57.70 53.13 0.57 o 6 1 2 65.42 83.98 0.83 o 7 1 2 38.70 45.15 0.68 o 8 1 2 33.64 35.71 0.64 o 9 1 2 766.00 775.44 6.01 o 10 1 2 432.28 447.90 4.90 o 11 1 2 39.36 38.27 1.04 o 12 1 2 3.55 3.32 0.91 o 13 1 2 5.66 7.71 1.14 o 14 1 2 0.76 0.58 0.92 o -14 2 2 6.34 5.92 1.19 o -13 2 2 0.48 1.90 0.92 o -12 2 2 1.46 2.37 0.63 o -11 2 2 33.95 26.90 0.79 o -10 2 2 0.44 -0.11 0.39 o -9 2 2 1.57 2.74 0.41 o -8 2 2 64.12 63.79 1.66 o -7 2 2 2.22 1.35 0.28 o -6 2 2 42.43 38.89 0.55 o -5 2 2 4.38 5.76 0.27 o -4 2 2 45.24 46.43 0.56 o -3 2 2 106.27 112.82 1.02 o -2 2 2 1676.31 1656.64 10.83 o -1 2 2 2207.85 2179.45 14.17 o 0 2 2 5808.19 5490.45 35.87 o 1 2 2 938.04 895.38 5.97 o 2 2 2 2481.43 2476.22 17.56 o 3 2 2 257.15 268.18 2.45 o 4 2 2 56.10 65.11 0.87 o 5 2 2 37.18 41.08 0.60 o 6 2 2 55.27 58.81 0.77 o 7 2 2 0.85 0.49 0.28 o 8 2 2 31.32 30.68 0.71 o 9 2 2 20.38 21.69 0.70 o 10 2 2 11.23 13.56 0.65 o 11 2 2 4.06 4.74 0.55 o 12 2 2 3.08 3.98 1.08 o 13 2 2 18.10 20.14 1.40 o 14 2 2 0.35 0.03 1.01 o -13 3 2 6.51 5.64 0.78 o -12 3 2 4.46 5.35 0.62 o -11 3 2 54.12 53.27 1.31 o -10 3 2 136.58 130.72 1.79 o -9 3 2 1.19 1.15 0.40 o -8 3 2 85.99 77.59 2.02 o -7 3 2 84.32 76.84 0.91 o -6 3 2 1780.85 1902.09 12.61 o -5 3 2 1001.93 1018.33 7.96 o -4 3 2 546.29 562.73 3.97 o -3 3 2 54.91 51.64 0.62 o -2 3 2 94.63 86.86 0.85 o -1 3 2 73.38 69.87 0.73 o 0 3 2 1072.67 1208.23 8.03 o 1 3 2 246.71 241.91 1.85 o 2 3 2 0.67 0.02 0.24 o 3 3 2 535.44 560.60 3.93 o 4 3 2 30.02 45.00 0.78 o 5 3 2 10.85 9.26 0.34 o 6 3 2 0.33 -0.01 0.30 o 7 3 2 104.37 104.40 1.41 o 8 3 2 154.09 150.21 1.86 o 9 3 2 369.50 378.11 3.74 o 10 3 2 1539.87 1550.14 12.90 o 11 3 2 5.67 8.91 0.69 o 12 3 2 0.60 1.74 0.65 o 13 3 2 0.90 0.16 0.80 o -13 4 2 7.08 12.94 2.13 o -12 4 2 3.05 3.55 0.63 o -11 4 2 42.88 39.98 1.18 o -10 4 2 91.13 92.76 1.76 o -9 4 2 21.65 24.43 0.89 o -8 4 2 366.63 369.33 3.73 o -7 4 2 67.75 71.40 1.19 o -6 4 2 0.27 0.69 0.27 o -5 4 2 172.37 181.89 2.28 o -4 4 2 0.20 1.61 0.26 o -3 4 2 1.16 4.06 0.49 o -2 4 2 0.22 0.43 0.24 o -1 4 2 141.14 157.81 1.40 o 0 4 2 775.09 849.18 5.85 o 1 4 2 901.12 961.75 6.56 o 2 4 2 237.81 228.30 1.86 o 3 4 2 254.96 250.66 2.78 o 4 4 2 102.09 119.15 1.53 o 5 4 2 1.03 1.70 0.37 o 6 4 2 20.35 19.26 0.63 o 7 4 2 116.05 116.76 1.62 o 8 4 2 80.66 88.31 1.39 o 9 4 2 112.17 111.40 1.66 o 10 4 2 16.67 19.65 1.22 o 11 4 2 8.48 7.45 0.70 o 12 4 2 10.12 12.49 0.80 o -12 5 2 9.46 13.74 1.06 o -11 5 2 7.53 8.73 0.73 o -10 5 2 11.05 13.04 0.92 o -9 5 2 11.48 13.16 1.04 o -8 5 2 1.93 2.44 0.52 o -7 5 2 60.02 54.52 1.26 o -6 5 2 71.11 72.93 1.24 o -5 5 2 120.28 117.20 1.39 o -4 5 2 1.22 1.32 0.28 o -3 5 2 17.00 19.67 0.49 o -2 5 2 10.28 11.20 0.40 o -1 5 2 2.74 2.50 0.41 o 0 5 2 9.52 11.68 0.45 o 1 5 2 3.21 2.91 0.35 o 2 5 2 129.59 146.83 1.57 o 3 5 2 124.62 140.52 1.76 o 4 5 2 57.71 64.67 1.67 o 5 5 2 19.62 21.66 0.80 o 6 5 2 11.89 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