#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:44:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181284 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236298.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_2236298_Fobs loop_ _publ_author_name 'Kumar, Mohan' 'Mallesha, L.' 'Sridhar, M. A.' 'Kapoor, Kamini' 'Gupta, Vivek K.' 'Kant, Rajni' _publ_section_title ; N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)benzenesulfonamide ; _journal_coeditor_code HB6971 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3209 _journal_page_last o3210 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.439 _cell_angle_beta 69.077 _cell_angle_gamma 62.581 _cell_length_a 13.6081 _cell_length_b 14.5662 _cell_length_c 14.7502 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb6971Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SRID1RE in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.46 _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 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16.44 o 4 7 16 70.71 25.26 15.79 o 5 7 16 0.85 -32.52 22.26 o 6 7 16 45.60 -0.58 20.72 o 7 7 16 5.06 0.05 29.31 o 8 7 16 147.25 136.84 29.73 o 9 7 16 461.31 516.61 52.31 o 10 7 16 52.25 40.24 21.31 o 11 7 16 117.36 86.96 27.64 o 2 8 16 91.82 131.60 47.28 o 3 8 16 13.75 2.58 17.92 o 4 8 16 20.24 -4.64 48.06 o 5 8 16 49.62 69.40 23.37 o 6 8 16 37.87 29.42 18.76 o 7 8 16 7.05 -7.37 20.24 o 8 8 16 107.54 124.07 27.15 o 9 8 16 37.90 53.53 30.67 o 10 8 16 55.13 23.03 22.97 o 11 8 16 257.29 385.99 50.52 o 3 9 16 3.40 37.25 21.23 o 4 9 16 0.02 -0.73 16.78 o 5 9 16 85.44 31.27 22.01 o 6 9 16 7.41 -13.44 18.83 o 7 9 16 14.46 22.14 31.00 o 8 9 16 151.09 173.20 35.29 o 9 9 16 52.25 58.26 27.96 o 10 9 16 418.64 470.11 53.05 o 11 9 16 42.13 67.52 23.43 o 5 10 16 7.10 36.48 36.90 o 6 10 16 14.08 20.04 25.77 o 7 10 16 163.17 176.39 34.46 o 8 10 16 102.00 141.74 31.44 o 9 10 16 251.02 275.31 42.17 o 10 10 16 255.75 276.46 68.72 o 7 11 16 267.24 294.22 40.23 o 8 11 16 9.35 10.72 21.92 o 3 1 17 23.53 -0.43 29.82 o 4 1 17 13.30 -15.63 21.78 o 5 1 17 142.02 168.06 30.64 o 6 1 17 1.72 -32.35 58.27 o 2 2 17 42.96 50.59 39.05 o 3 2 17 32.44 67.24 24.00 o 4 2 17 0.73 -21.13 20.94 o 5 2 17 95.67 94.21 59.14 o 6 2 17 40.22 52.94 26.40 o 7 2 17 105.78 99.72 28.09 o 2 3 17 43.61 72.43 36.11 o 3 3 17 25.40 13.62 20.15 o 4 3 17 33.87 42.14 22.09 o 5 3 17 34.56 57.18 23.08 o 6 3 17 0.09 69.10 30.48 o 7 3 17 235.79 287.32 97.04 o 8 3 17 233.37 250.52 122.32 o 3 4 17 133.04 170.51 33.12 o 4 4 17 45.49 30.15 20.71 o 5 4 17 5.50 36.78 20.83 o 6 4 17 13.18 8.32 23.63 o 7 4 17 49.12 77.23 26.60 o 8 4 17 7.07 2.87 30.79 o 3 5 17 191.06 162.21 50.48 o 4 5 17 17.35 13.16 25.46 o 5 5 17 49.78 50.09 18.70 o 6 5 17 36.52 67.27 22.98 o 7 5 17 36.09 30.45 25.37 o 8 5 17 32.52 3.75 21.49 o 9 5 17 174.23 268.32 41.28 o 3 6 17 4.50 -0.27 29.91 o 4 6 17 12.85 -7.13 26.52 o 5 6 17 0.91 12.81 16.67 o 6 6 17 3.34 -7.00 20.00 o 7 6 17 0.09 26.91 27.31 o 8 6 17 75.59 62.71 48.56 o 9 6 17 12.09 9.11 20.47 o 4 7 17 40.54 27.29 28.54 o 5 7 17 7.70 -10.39 20.59 o 6 7 17 3.22 -17.14 18.33 o 7 7 17 0.45 -28.48 21.61 o 8 7 17 5.02 40.96 23.92 o 9 7 17 63.95 92.19 32.45 o 6 8 17 0.29 4.66 19.48 o 7 8 17 3.57 -14.73 21.46 o 8 8 17 177.38 172.00 33.57 o