#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218503.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_2218503_Fobs loop_ _publ_author_name 'Nirmala, S.' 'Kamala, E. Theboral Sugi' 'Sudha, L.' 'Arumugam, N.' 'Raghunathan, R.' _publ_section_title ; Methyl 3-(4-bromophenyl)-2-(1H-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)-4-oxo-2-phenylazetidin-2-yl]-4-nitropyrrolidine-2-carboxylate ; _journal_coeditor_code RK2086 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1095 _journal_page_last o1096 _journal_volume 64 _journal_year 2008 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.982 _cell_angle_gamma 90.000 _cell_length_a 11.3988 _cell_length_b 34.8587 _cell_length_c 8.7039 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.7407 _[local]_cod_data_source_file rk2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MONONA271 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 324.27 _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+1/2' 'x+1/2, y+1/2, 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 -1 1 -11 0.02 -7.75 32.10 o 1 1 -11 21.32 21.51 35.95 o 3 1 -11 18.51 22.01 30.08 o 5 1 -11 0.93 -7.47 18.81 o 7 1 -11 7.87 2.23 18.89 o -2 2 -11 78.04 60.91 84.27 o 0 2 -11 77.26 111.08 52.57 o 2 2 -11 73.84 95.24 31.68 o 4 2 -11 16.59 14.99 20.03 o 6 2 -11 1.61 2.63 18.75 o 8 2 -11 47.62 45.89 38.38 o -1 3 -11 24.17 13.58 32.73 o 1 3 -11 13.31 -29.74 30.46 o 3 3 -11 22.38 54.11 28.18 o 5 3 -11 1.04 -11.86 19.05 o 7 3 -11 18.45 12.75 19.03 o -2 4 -11 1.00 -29.07 31.40 o 0 4 -11 0.25 2.01 32.76 o 2 4 -11 72.82 92.02 30.33 o 4 4 -11 15.94 14.14 19.72 o 6 4 -11 30.31 29.95 19.34 o -1 5 -11 77.59 80.82 33.88 o 1 5 -11 17.45 -0.51 31.47 o 3 5 -11 7.66 -21.14 28.88 o 5 5 -11 47.92 27.26 19.24 o 7 5 -11 10.46 9.39 19.05 o -2 6 -11 0.54 12.08 40.60 o 0 6 -11 19.60 17.67 31.40 o 2 6 -11 78.70 134.31 32.31 o 4 6 -11 19.58 -15.90 23.23 o 6 6 -11 6.80 2.48 21.77 o -1 7 -11 61.88 56.51 33.14 o 1 7 -11 28.17 39.10 38.92 o 3 7 -11 43.27 34.50 35.41 o 5 7 -11 53.46 18.87 20.15 o 7 7 -11 6.01 21.41 19.87 o 0 8 -11 34.20 30.56 32.87 o 2 8 -11 15.04 7.40 29.12 o 4 8 -11 13.46 23.94 23.23 o 6 8 -11 26.56 15.35 20.23 o -1 9 -11 10.99 21.50 34.06 o 1 9 -11 59.56 82.04 33.22 o 3 9 -11 41.23 119.58 31.61 o 5 9 -11 22.36 10.98 20.41 o 7 9 -11 31.97 46.89 20.31 o 0 10 -11 19.10 47.26 37.24 o 2 10 -11 11.24 21.00 31.82 o 4 10 -11 54.91 32.60 23.47 o 6 10 -11 13.26 6.47 20.44 o -1 11 -11 27.95 57.12 34.68 o 1 11 -11 13.47 -28.50 28.50 o 3 11 -11 48.19 111.89 32.61 o 5 11 -11 43.02 64.44 21.32 o 0 12 -11 60.72 44.34 31.99 o 2 12 -11 82.69 73.69 32.47 o 4 12 -11 63.38 74.58 57.22 o 6 12 -11 2.73 5.20 20.59 o 1 13 -11 9.70 2.76 32.91 o 3 13 -11 31.87 44.61 32.69 o 5 13 -11 32.44 42.29 23.82 o 2 14 -11 41.32 34.84 47.18 o 4 14 -11 36.34 64.93 30.90 o 1 15 -11 43.43 32.49 34.76 o 3 15 -11 40.19 59.98 33.40 o 2 16 -11 29.87 63.17 33.85 o -4 0 -10 50.09 59.25 42.63 o -2 0 -10 68.54 111.47 42.43 o 0 0 -10 167.83 205.73 43.82 o 2 0 -10 253.87 270.02 30.33 o 4 0 -10 29.34 27.98 23.35 o 6 0 -10 23.23 25.78 23.77 o 8 0 -10 10.54 16.93 23.35 o 10 0 -10 35.13 43.81 30.61 o -5 1 -10 51.27 98.51 43.22 o -3 1 -10 79.96 90.16 30.14 o -1 1 -10 352.73 325.64 36.95 o 1 1 -10 212.62 190.40 43.42 o 3 1 -10 104.04 67.23 21.87 o 5 1 -10 98.27 125.36 18.04 o 7 1 -10 6.11 1.05 16.44 o 9 1 -10 8.71 16.28 16.23 o -4 2 -10 11.48 19.06 29.90 o -2 2 -10 59.18 49.06 30.02 o 0 2 -10 54.44 95.81 28.87 o 2 2 -10 29.89 81.26 20.57 o 4 2 -10 159.08 136.07 18.86 o 6 2 -10 2.71 13.70 16.45 o 8 2 -10 2.51 -4.65 16.75 o 10 2 -10 15.42 9.83 23.11 o -5 3 -10 43.77 46.88 44.51 o -3 3 -10 164.52 171.14 31.51 o -1 3 -10 43.07 58.52 26.91 o 1 3 -10 113.09 67.73 27.87 o 3 3 -10 82.44 111.29 18.05 o 5 3 -10 27.12 49.27 16.67 o 7 3 -10 37.87 54.49 16.35 o 9 3 -10 63.13 59.02 17.26 o -4 4 -10 85.72 81.57 29.97 o -2 4 -10 185.42 183.42 30.63 o 0 4 -10 186.26 136.82 33.83 o 2 4 -10 79.90 107.83 18.13 o 4 4 -10 53.68 31.79 17.23 o 6 4 -10 16.52 19.25 19.39 o 8 4 -10 34.96 60.90 16.98 o 10 4 -10 24.47 18.36 16.48 o -5 5 -10 32.81 -7.02 42.93 o -3 5 -10 24.71 42.40 53.81 o -1 5 -10 95.59 160.23 29.86 o 1 5 -10 12.30 -27.46 31.60 o 3 5 -10 6.94 -14.20 16.51 o 5 5 -10 4.09 4.92 16.78 o 7 5 -10 6.60 -0.95 19.86 o 9 5 -10 2.32 -2.93 16.40 o -4 6 -10 47.28 67.17 45.94 o -2 6 -10 74.98 80.27 30.94 o 0 6 -10 40.18 48.41 27.75 o 2 6 -10 3.46 18.73 20.44 o 4 6 -10 22.77 21.49 17.26 o 6 6 -10 14.18 -8.78 16.92 o 8 6 -10 5.68 9.80 16.95 o 10 6 -10 25.64 36.81 16.44 o -5 7 -10 52.95 88.62 44.51 o -3 7 -10 42.56 18.22 31.33 o -1 7 -10 11.02 17.47 28.45 o 1 7 -10 46.68 83.65 35.31 o 3 7 -10 234.39 227.83 20.75 o 5 7 -10 5.49 2.66 17.15 o 7 7 -10 40.45 36.13 17.41 o 9 7 -10 20.73 27.92 16.96 o -4 8 -10 20.92 18.97 29.15 o -2 8 -10 2.75 -24.05 27.93 o 0 8 -10 64.97 41.97 27.13 o 2 8 -10 18.98 15.84 30.10 o 4 8 -10 14.07 -14.86 17.04 o 6 8 -10 10.28 8.58 17.66 o 8 8 -10 33.19 27.35 17.44 o 10 8 -10 9.43 -15.13 36.99 o -3 9 -10 84.70 48.72 29.86 o -1 9 -10 14.00 21.20 27.77 o 1 9 -10 5.89 33.47 26.46 o 3 9 -10 48.89 32.32 18.27 o 5 9 -10 41.91 22.30 17.44 o 7 9 -10 5.93 1.31 17.24 o 9 9 -10 2.39 -7.28 16.90 o -4 10 -10 16.04 45.78 31.78 o -2 10 -10 3.73 -1.58 30.42 o 0 10 -10 100.73 112.69 30.21 o 2 10 -10 48.80 29.27 32.00 o 4 10 -10 67.26 47.23 17.85 o 6 10 -10 19.50 4.22 17.60 o 8 10 -10 26.02 7.78 17.39 o -3 11 -10 74.75 60.77 31.78 o -1 11 -10 32.48 28.60 29.30 o 1 11 -10 20.90 31.48 28.71 o 3 11 -10 13.04 -9.58 18.25 o 5 11 -10 48.65 22.58 18.13 o 7 11 -10 38.44 30.37 18.19 o 9 11 -10 11.00 26.47 17.83 o -4 12 -10 119.18 133.20 33.48 o -2 12 -10 146.15 165.53 31.31 o 0 12 -10 14.08 -17.26 27.45 o 2 12 -10 52.45 58.51 29.30 o 4 12 -10 33.56 7.85 18.04 o 6 12 -10 137.26 173.12 19.34 o 8 12 -10 76.58 63.56 18.35 o -3 13 -10 61.20 39.59 39.12 o -1 13 -10 16.04 0.39 30.21 o 1 13 -10 24.88 5.66 29.92 o 3 13 -10 34.94 51.84 21.60 o 5 13 -10 45.51 57.90 18.99 o 7 13 -10 18.08 8.92 18.63 o 9 13 -10 27.28 37.15 18.12 o -2 14 -10 59.52 29.33 29.55 o 0 14 -10 20.12 26.83 29.76 o 2 14 -10 5.30 -3.47 28.72 o 4 14 -10 187.33 216.56 21.19 o 6 14 -10 7.42 -2.30 18.22 o 8 14 -10 7.88 -14.84 18.65 o -3 15 -10 50.07 55.41 32.20 o -1 15 -10 14.06 -30.59 30.59 o 1 15 -10 53.08 85.20 31.02 o 3 15 -10 135.71 136.41 24.20 o 5 15 -10 1.91 5.97 18.77 o 7 15 -10 24.49 21.46 18.87 o -2 16 -10 86.68 75.21 42.93 o 0 16 -10 42.48 77.52 43.47 o 2 16 -10 13.98 11.57 28.12 o 4 16 -10 11.61 -0.20 18.83 o 6 16 -10 75.56 67.55 20.01 o 8 16 -10 12.12 24.98 19.14 o -3 17 -10 18.51 83.44 33.27 o -1 17 -10 86.44 135.36 34.04 o 1 17 -10 158.85 229.70 34.02 o 3 17 -10 11.46 -10.11 38.28 o 5 17 -10 20.83 18.96 19.45 o 7 17 -10 2.91 0.47 19.65 o -2 18 -10 52.40 75.91 46.49 o 0 18 -10 10.62 37.34 31.89 o 2 18 -10 48.10 41.79 30.98 o 4 18 -10 25.06 49.36 22.60 o 6 18 -10 22.36 32.60 20.27 o -1 19 -10 26.93 -1.41 31.38 o 1 19 -10 104.64 122.37 33.47 o 3 19 -10 109.49 160.91 32.62 o 5 19 -10 70.29 74.59 20.90 o 7 19 -10 2.68 -16.08 19.76 o -2 20 -10 14.37 28.55 34.13 o 0 20 -10 109.99 135.75 34.54 o 2 20 -10 36.22 82.77 32.20 o 4 20 -10 20.80 43.86 23.96 o 6 20 -10 20.52 22.29 19.71 o -1 21 -10 38.15 26.58 33.49 o 1 21 -10 82.68 33.48 32.79 o 3 21 -10 21.55 34.32 30.36 o 5 21 -10 15.55 44.17 23.67 o 0 22 -10 29.43 93.31 35.09 o 2 22 -10 156.09 222.50 35.61 o 4 22 -10 103.07 135.36 42.33 o 6 22 -10 1.32 11.80 23.31 o 1 23 -10 89.48 95.22 34.56 o 3 23 -10 42.22 51.38 33.19 o 5 23 -10 16.14 7.24 24.39 o 2 24 -10 38.91 62.65 33.06 o 4 24 -10 64.36 98.66 33.38 o -7 1 -9 15.10 46.98 49.55 o -5 1 -9 6.55 -16.91 34.72 o -3 1 -9 91.63 129.10 24.86 o -1 1 -9 59.93 56.00 25.28 o 1 1 -9 158.03 204.59 17.66 o 3 1 -9 177.59 165.17 16.99 o 5 1 -9 46.78 8.93 14.10 o 7 1 -9 21.60 9.72 14.06 o 9 1 -9 24.79 16.39 14.51 o 11 1 -9 25.97 21.46 14.14 o -4 2 -9 181.08 218.18 29.83 o -2 2 -9 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19.64 o -3 23 -9 148.15 195.93 34.50 o -1 23 -9 48.99 45.52 40.95 o 1 23 -9 7.25 7.85 30.35 o 3 23 -9 148.03 212.97 25.54 o 5 23 -9 39.16 28.09 19.46 o 7 23 -9 20.80 33.34 19.93 o -2 24 -9 4.48 19.33 32.52 o 0 24 -9 42.63 74.42 30.67 o 2 24 -9 11.06 -8.44 30.62 o 4 24 -9 14.40 32.23 22.68 o 6 24 -9 34.01 36.72 19.85 o 8 24 -9 1.04 0.16 19.50 o -3 25 -9 108.76 129.37 33.90 o -1 25 -9 99.34 78.36 31.61 o 1 25 -9 12.27 9.66 31.56 o 3 25 -9 156.90 189.03 31.94 o 5 25 -9 20.98 60.98 23.07 o 7 25 -9 51.44 78.18 20.75 o -2 26 -9 15.42 45.19 33.37 o 0 26 -9 55.68 35.19 33.18 o 2 26 -9 10.29 22.72 56.23 o 4 26 -9 0.37 2.79 31.52 o 6 26 -9 3.00 -3.29 20.00 o -1 27 -9 12.28 36.10 38.62 o 1 27 -9 38.94 88.96 33.83 o 3 27 -9 20.33 56.21 66.47 o 5 27 -9 28.28 46.31 23.90 o 0 28 -9 75.63 111.80 35.15 o 2 28 -9 62.39 52.21 76.21 o 4 28 -9 26.32 56.15 31.90 o 1 29 -9 76.06 101.90 34.95 o 3 29 -9 140.17 122.17 32.64 o 5 29 -9 55.53 68.34 40.55 o 2 30 -9 74.36 106.12 33.50 o -8 0 -8 108.80 143.51 49.06 o 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