#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016161.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_2016161_Fobs loop_ _publ_author_name 'Manoj, K.' 'Gonnade, R. G.' 'Bhadbhade, M. M.' 'Shashidhar, M. S.' _publ_section_title ; Different interaction motifs of dipolar S=O···C=O contacts that associate diastereomers of 2,4(6)-di-O-benzoyl-6(4)-O-{[(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-ylmethyl]sulfonyl}-myo-inositol 1,3,5-orthoacetate ; _journal_coeditor_code HJ3047 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o555 _journal_page_last o558 _journal_volume 63 _journal_year 2007 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 80.499 _cell_angle_beta 62.449 _cell_angle_gamma 75.937 _cell_length_a 11.5241 _cell_length_b 11.6958 _cell_length_c 12.4530 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hj3047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KM2 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.22 _shelx_f_squared_multiplier 1.000 #END Tags that were 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281.59 o 4 5 10 1215.56 1293.10 77.25 o 5 5 10 1167.96 1099.19 70.11 o 6 5 10 36.18 34.47 6.06 o 7 5 10 13.62 19.33 4.68 o 8 5 10 168.86 161.84 14.06 o 9 5 10 4.68 13.93 4.68 o 10 5 10 368.20 360.53 28.06 o 11 5 10 122.64 141.61 14.03 o 12 5 10 55.87 59.65 9.25 o 13 5 10 40.30 56.50 9.08 o 1 6 10 76.40 78.84 8.94 o 2 6 10 42.42 44.27 7.34 o 3 6 10 123.00 119.44 12.19 o 4 6 10 18.50 9.80 6.58 o 5 6 10 595.76 523.89 36.96 o 6 6 10 232.55 237.46 18.91 o 7 6 10 68.94 70.01 8.83 o 8 6 10 949.15 943.14 57.61 o 9 6 10 13.00 19.61 4.81 o 10 6 10 225.27 213.87 18.74 o 11 6 10 281.54 270.02 22.13 o 12 6 10 13.08 24.63 6.13 o 1 7 10 24.28 32.42 6.17 o 2 7 10 129.13 122.87 12.68 o 3 7 10 45.90 46.97 7.69 o 4 7 10 47.26 30.28 7.34 o 5 7 10 604.54 607.72 40.81 o 6 7 10 253.87 268.63 21.16 o 7 7 10 60.74 72.33 9.32 o 8 7 10 386.35 359.32 28.16 o 9 7 10 142.94 146.56 14.06 o 10 7 10 17.30 14.86 4.95 o 11 7 10 43.70 46.04 7.79 o 12 7 10 155.08 176.32 17.32 o 0 8 10 238.48 208.53 18.50 o 1 8 10 71.71 59.48 8.66 o 2 8 10 526.35 510.00 36.48 o 3 8 10 37.01 43.30 7.41 o 4 8 10 19.71 17.04 6.06 o 5 8 10 182.78 191.77 17.74 o 6 8 10 34.75 27.85 6.51 o 7 8 10 127.48 109.70 12.30 o 8 8 10 15.89 17.91 5.30 o 9 8 10 242.57 246.88 21.75 o 10 8 10 9.48 10.67 5.16 o 11 8 10 124.33 148.99 14.83 o 12 8 10 26.33 31.90 6.58 o 0 9 10 104.49 113.51 12.09 o 1 9 10 91.61 93.04 10.95 o 2 9 10 30.83 34.61 7.00 o 3 9 10 333.77 331.47 26.53 o 4 9 10 36.04 30.90 7.41 o 5 9 10 6.05 2.81 5.51 o 6 9 10 101.51 102.08 11.78 o 7 9 10 158.73 158.48 15.45 o 8 9 10 410.99 389.11 29.37 o 9 9 10 9.77 14.24 5.27 o 10 9 10 84.84 98.79 12.30 o 11 9 10 28.36 32.70 6.96 o 1 10 10 232.13 221.28 19.99 o 2 10 10 5.77 16.07 5.16 o 3 10 10 1.55 0.03 4.68 o 4 10 10 142.72 128.96 14.79 o 5 10 10 13.55 19.26 6.58 o 6 10 10 72.21 78.18 11.29 o 7 10 10 18.23 22.07 6.03 o 8 10 10 52.59 39.97 7.66 o 9 10 10 76.09 85.28 11.02 o 10 10 10 13.43 8.14 5.09 o 3 11 10 128.08 144.55 15.41 o 4 11 10 267.60 288.13 24.25 o 5 11 10 112.98 115.73 13.58 o 6 11 10 113.96 105.93 12.92 o 7 11 10 56.50 47.91 9.21 o 8 11 10 70.43 52.38 8.52 o 9 11 10 14.22 16.73 5.78 o 8 0 11 79.85 69.35 9.21 o 7 1 11 62.60 56.53 6.82 o 8 1 11 81.20 88.95 9.80 o 9 1 11 79.49 89.51 10.57 o 10 1 11 23.52 9.21 6.37 o 6 2 11 757.54 638.90 42.54 o 7 2 11 81.93 85.04 9.11 o 8 2 11 530.46 472.21 32.18 o 9 2 11 9.23 13.51 5.13 o 10 2 11 26.75 27.64 6.37 o 11 2 11 22.87 19.68 6.79 o 12 2 11 12.97 13.20 6.34 o 7 3 11 301.02 291.74 21.75 o 8 3 11 45.83 36.20 5.99 o 9 3 11 0.86 6.82 3.71 o 10 3 11 249.87 216.74 18.64 o 11 3 11 164.26 176.35 16.97 o 12 3 11 27.08 37.83 7.76 o 5 4 11 42.54 45.20 6.58 o 6 4 11 203.77 179.23 14.86 o 7 4 11 7.40 3.88 3.01 o 8 4 11 4.58 8.49 3.85 o 9 4 11 124.13 106.27 11.02 o 10 4 11 37.92 42.71 7.31 o 11 4 11 97.71 108.01 12.09 o 12 4 11 54.30 79.64 10.32 o 4 5 11 57.36 47.77 8.11 o 5 5 11 389.28 358.38 26.71 o 6 5 11 1412.42 1387.53 84.52 o 7 5 11 9.95 21.30 5.09 o 8 5 11 66.07 59.30 7.62 o 9 5 11 0.53 4.92 3.78 o 10 5 11 47.39 52.55 8.04 o 11 5 11 8.35 25.67 5.82 o 12 5 11 41.88 45.79 7.93 o 3 6 11 250.38 272.34 21.34 o 4 6 11 136.30 137.17 13.37 o 5 6 11 86.94 66.68 8.73 o 6 6 11 120.28 127.99 12.40 o 7 6 11 2.65 9.66 4.16 o 8 6 11 60.18 78.49 9.39 o 9 6 11 0.51 6.48 3.71 o 10 6 11 9.36 13.79 4.68 o 11 6 11 85.39 91.97 11.02 o 12 6 11 348.76 363.16 27.82 o 3 7 11 11.07 15.69 5.02 o 4 7 11 296.66 243.48 20.68 o 5 7 11 22.95 14.51 6.55 o 6 7 11 78.44 75.34 9.32 o 7 7 11 13.28 13.96 4.54 o 8 7 11 93.68 107.28 11.57 o 9 7 11 11.70 16.63 5.20 o 10 7 11 14.99 18.57 5.27 o 11 7 11 53.32 56.57 8.69 o 12 7 11 314.28 312.76 25.22 o 2 8 11 293.78 296.83 23.24 o 3 8 11 20.04 22.76 5.92 o 4 8 11 31.93 17.80 5.99 o 5 8 11 237.98 222.46 19.92 o 6 8 11 53.38 52.89 8.21 o 7 8 11 15.58 6.48 4.95 o 8 8 11 230.62 243.07 20.99 o 9 8 11 429.26 423.57 31.80 o 10 8 11 5.39 14.93 5.09 o 11 8 11 76.00 101.81 12.12 o 2 9 11 311.34 331.57 24.70 o 3 9 11 62.93 76.83 9.87 o 4 9 11 145.15 162.91 15.73 o 5 9 11 223.31 222.94 19.81 o 6 9 11 38.69 32.18 8.04 o 7 9 11 145.48 130.28 14.27 o 8 9 11 200.72 228.17 19.54 o 9 9 11 5.26 8.07 4.88 o 10 9 11 153.29 157.85 16.07 o 3 10 11 170.22 178.91 17.42 o 4 10 11 131.62 114.35 13.37 o 5 10 11 143.39 142.78 15.17 o 6 10 11 107.31 108.87 13.09 o 7 10 11 57.33 60.34 10.25 o 8 10 11 101.34 113.69 13.34 o 9 10 11 53.60 52.51 8.94 o 10 0 12 156.05 170.77 16.28 o 9 1 12 22.74 27.09 5.99 o 10 1 12 57.58 50.89 8.21 o 11 1 12 42.79 43.23 8.69 o 8 2 12 1078.09 949.44 62.70 o 9 2 12 41.32 35.40 6.24 o 10 2 12 188.42 191.52 16.66 o 11 2 12 3.04 12.44 5.54 o 12 2 12 144.72 170.57 17.35 o 8 3 12 138.79 130.56 12.47 o 9 3 12 820.65 830.66 53.73 o 10 3 12 281.55 291.18 22.83 o 11 3 12 95.91 98.69 11.67 o 12 3 12 1.59 10.01 5.20 o 7 4 12 134.08 153.59 12.96 o 8 4 12 255.71 265.51 19.85 o 9 4 12 462.46 488.91 33.70 o 10 4 12 2.96 1.77 3.88 o 11 4 12 5.07 3.78 4.50 o 12 4 12 8.28 9.73 3.98 o 6 5 12 60.67 66.16 8.38 o 7 5 12 13.48 12.71 4.36 o 8 5 12 3.80 3.67 4.12 o 9 5 12 129.54 107.94 11.71 o 10 5 12 45.40 50.78 7.55 o 11 5 12 100.45 115.94 12.57 o 12 5 12 315.62 339.26 26.74 o 5 6 12 93.29 94.67 11.40 o 6 6 12 74.28 75.03 9.28 o 7 6 12 20.77 20.82 5.51 o 8 6 12 292.41 308.43 22.76 o 9 6 12 130.44 147.77 14.72 o 10 6 12 168.98 182.93 16.28 o 11 6 12 532.00 557.01 38.28 o 5 7 12 62.35 62.49 9.11 o 6 7 12 65.66 66.68 8.76 o 7 7 12 85.59 93.87 10.81 o 8 7 12 258.90 247.78 20.82 o 9 7 12 92.84 112.96 12.16 o 10 7 12 62.79 96.37 11.40 o 11 7 12 49.09 39.97 7.27 o 4 8 12 129.87 137.87 13.99 o 5 8 12 4.22 7.10 5.02 o 6 8 12 6.43 3.81 5.68 o 7 8 12 138.65 128.03 13.68 o 8 8 12 36.75 36.06 6.86 o 9 8 12 11.45 16.00 5.13 o 10 8 12 70.54 93.53 11.19 o 4 9 12 145.08 159.31 16.28 o 5 9 12 1.62 17.29 5.89 o 6 9 12 1.90 -5.85 4.78 o 7 9 12 3.30 6.65 4.75 o 8 9 12 4.33 5.58 4.64 o 9 9 12 69.04 70.70 9.94 o 11 1 13 27.08 27.23 6.34 o 11 2 13 1.19 9.73 4.43 o 10 3 13 83.12 73.19 9.08 o 11 3 13 10.42 9.01 4.57 o 9 4 13 275.01 274.59 20.99 o 10 4 13 23.95 34.29 6.34 o 11 4 13 17.80 28.85 5.99 o 8 5 13 69.21 70.04 9.18 o 9 5 13 152.11 174.55 16.42 o 10 5 13 270.86 322.46 24.91 o 11 5 13 31.79 33.50 6.24 o 7 6 13 9.81 13.79 4.61 o 8 6 13 10.52 12.33 5.02 o 9 6 13 2.53 5.65 4.33 o 10 6 13 81.78 104.33 11.92 o 7 7 13 17.44 28.16 6.24 o 8 7 13 4.46 0.35 3.85 o 9 7 13 18.56 19.74 5.78 o 10 7 13 183.98 217.78 18.98 o 6 8 13 120.89 134.44 13.75 o 7 8 13 54.35 62.18 8.63 o 8 8 13 29.35 25.32 6.24 o