#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018558.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_2018558_Fobs loop_ _publ_author_name 'Ravikumar, Krishnan' 'Sridhar, Balasubramanian' 'Nanubolu, Jagadeesh Babu' 'Hariharakrishnan, Venkatasubramanian' 'Singh, Awadesh Narain' _publ_section_title ; Structures of benzoxazine-fused triazoles as potential diuretic agents ; _journal_coeditor_code CU3013 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o302 _journal_page_last o307 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.352 _cell_angle_gamma 90.000 _cell_length_a 6.6313 _cell_length_b 18.5174 _cell_length_c 8.3354 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8113 _[local]_cod_data_source_file cu3013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AD35m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 684.10 551.87 6.50 o 4 0 0 1.53 0.27 0.15 o 6 0 0 411.47 427.29 5.41 o 1 1 0 3553.49 3683.85 26.57 o 2 1 0 124.08 104.55 0.81 o 3 1 0 31.33 23.64 0.33 o 4 1 0 13.14 7.60 0.20 o 5 1 0 132.83 120.35 1.33 o 6 1 0 1145.28 1241.87 10.11 o 7 1 0 321.37 351.84 4.11 o 8 1 0 0.02 -0.44 0.31 o 0 2 0 35.69 31.53 0.40 o 1 2 0 511.33 478.13 3.29 o 2 2 0 1267.09 1323.99 9.50 o 3 2 0 150.39 130.16 1.06 o 4 2 0 554.90 590.10 4.20 o 5 2 0 39.67 35.50 0.60 o 6 2 0 207.84 213.45 2.37 o 7 2 0 270.30 277.92 3.48 o 8 2 0 12.85 15.79 0.81 o 1 3 0 6.54 1.67 0.11 o 2 3 0 250.20 265.30 2.50 o 3 3 0 261.85 228.94 1.72 o 4 3 0 409.14 418.69 3.06 o 5 3 0 4.73 4.62 0.53 o 6 3 0 147.39 148.39 1.84 o 7 3 0 0.79 2.25 1.22 o 8 3 0 1.67 1.66 0.40 o 0 4 0 1481.17 1438.72 18.56 o 1 4 0 1964.89 2194.38 19.47 o 2 4 0 84.35 82.43 0.68 o 3 4 0 76.96 68.28 0.64 o 4 4 0 3.29 3.19 0.16 o 5 4 0 51.45 52.46 0.68 o 6 4 0 1.34 1.57 0.27 o 7 4 0 13.87 12.18 0.57 o 8 4 0 1.40 1.91 0.40 o 1 5 0 40.16 55.31 0.59 o 2 5 0 1842.17 1776.62 13.81 o 3 5 0 60.05 54.65 0.54 o 4 5 0 10.06 13.02 0.30 o 5 5 0 9.24 7.50 0.36 o 6 5 0 116.70 116.30 1.82 o 7 5 0 150.37 169.22 2.45 o 0 6 0 8.29 4.90 0.15 o 1 6 0 32.72 35.73 0.41 o 2 6 0 1549.03 1602.85 11.65 o 3 6 0 325.97 328.39 2.40 o 4 6 0 986.25 1005.36 7.80 o 5 6 0 0.36 0.27 0.12 o 6 6 0 46.70 49.42 1.06 o 7 6 0 9.97 7.94 0.53 o 1 7 0 96.66 102.83 0.97 o 2 7 0 1006.39 1121.67 8.90 o 3 7 0 160.73 135.76 1.11 o 4 7 0 65.15 61.56 1.15 o 5 7 0 90.28 86.67 1.22 o 6 7 0 103.51 104.70 1.69 o 7 7 0 0.57 0.41 0.34 o 0 8 0 300.49 275.19 2.88 o 1 8 0 0.90 0.34 0.10 o 2 8 0 2423.64 2658.94 26.89 o 3 8 0 541.68 481.34 3.74 o 4 8 0 63.44 61.83 0.83 o 5 8 0 204.21 187.59 2.18 o 6 8 0 22.12 30.60 0.82 o 7 8 0 9.50 12.75 0.66 o 1 9 0 985.18 999.89 6.86 o 2 9 0 95.18 87.49 0.98 o 3 9 0 0.80 2.90 0.18 o 4 9 0 267.38 277.60 2.59 o 5 9 0 7.55 3.32 0.25 o 6 9 0 8.23 7.30 0.45 o 7 9 0 6.10 6.36 0.49 o 0 10 0 1.45 1.75 0.13 o 1 10 0 728.74 755.14 5.25 o 2 10 0 69.96 65.15 0.73 o 3 10 0 58.55 54.76 1.61 o 4 10 0 25.58 18.27 0.43 o 5 10 0 234.80 222.69 2.92 o 6 10 0 37.37 38.82 0.96 o 7 10 0 116.43 128.38 2.12 o 1 11 0 410.92 484.87 3.75 o 2 11 0 270.14 304.89 2.72 o 3 11 0 4.36 7.97 0.30 o 4 11 0 0.75 0.62 0.14 o 5 11 0 36.09 28.40 0.68 o 6 11 0 2.21 1.52 0.29 o 7 11 0 71.36 81.06 1.59 o 0 12 0 920.76 851.66 8.41 o 1 12 0 308.52 331.62 2.69 o 2 12 0 76.30 90.65 1.04 o 3 12 0 106.83 96.17 1.15 o 4 12 0 0.74 0.83 0.18 o 5 12 0 44.48 43.02 0.87 o 6 12 0 17.92 14.89 0.66 o 1 13 0 186.39 186.67 1.83 o 2 13 0 141.95 139.35 1.49 o 3 13 0 1.52 2.48 0.22 o 4 13 0 20.29 17.79 0.52 o 5 13 0 102.36 103.44 1.49 o 6 13 0 55.68 54.90 1.19 o 0 14 0 0.26 -0.09 0.15 o 1 14 0 4.09 5.32 0.24 o 2 14 0 4.81 1.45 0.22 o 3 14 0 6.29 7.41 0.32 o 4 14 0 4.23 3.86 0.30 o 5 14 0 10.38 9.68 0.49 o 6 14 0 14.81 16.89 0.72 o 1 15 0 0.06 0.03 0.14 o 2 15 0 20.55 21.85 0.50 o 3 15 0 20.51 25.72 0.56 o 4 15 0 3.78 1.28 0.22 o 5 15 0 10.33 11.36 0.54 o 6 15 0 1.21 0.55 0.29 o 0 16 0 7.28 9.28 0.66 o 1 16 0 118.94 125.63 1.59 o 2 16 0 38.79 32.87 1.04 o 3 16 0 9.96 13.71 0.43 o 4 16 0 6.74 8.62 0.39 o 5 16 0 2.85 4.72 0.37 o 1 17 0 12.08 12.82 0.47 o 2 17 0 1.32 4.46 0.40 o 3 17 0 192.57 186.47 2.02 o 4 17 0 2.13 3.94 0.36 o 5 17 0 2.49 1.04 0.27 o 0 18 0 1.59 3.98 0.56 o 1 18 0 0.08 1.70 0.27 o 2 18 0 3.81 1.78 0.24 o 3 18 0 168.55 176.22 1.94 o 4 18 0 12.94 11.95 0.61 o 5 18 0 1.62 2.45 0.44 o 1 19 0 3.69 3.46 0.40 o 2 19 0 22.82 23.18 0.66 o 3 19 0 60.24 56.48 1.20 o 4 19 0 59.27 49.72 0.93 o 0 20 0 84.76 86.76 2.15 o 1 20 0 12.64 16.56 0.66 o 2 20 0 0.64 1.37 0.29 o 3 20 0 120.03 100.57 1.84 o 1 21 0 5.86 5.53 0.42 o 2 21 0 2.33 1.45 0.29 o 3 21 0 11.05 8.95 0.73 o 0 22 0 15.90 21.28 1.13 o 1 22 0 11.83 19.37 0.76 o 2 22 0 5.10 4.45 0.42 o -7 0 1 29.53 26.12 0.92 o -5 0 1 13.33 16.14 0.61 o -3 0 1 158.90 172.36 1.88 o -1 0 1 473.48 454.48 5.13 o 1 0 1 6477.27 6330.31 150.79 o 3 0 1 234.40 285.76 2.99 o 5 0 1 143.29 137.85 3.26 o 7 0 1 9.29 7.86 0.64 o -8 1 1 19.12 22.90 0.92 o -7 1 1 25.26 25.17 0.63 o -6 1 1 0.17 0.34 0.22 o -5 1 1 11.70 17.57 0.43 o -4 1 1 139.69 133.92 1.14 o -3 1 1 3.30 2.78 0.13 o -2 1 1 991.67 860.32 5.88 o -1 1 1 981.72 870.42 6.40 o 0 1 1 813.20 784.85 5.81 o 1 1 1 3030.26 3192.79 21.43 o 2 1 1 1171.56 1235.49 8.34 o 3 1 1 1159.86 1152.75 7.87 o 4 1 1 25.66 25.00 0.38 o 5 1 1 133.40 130.27 1.45 o 6 1 1 199.44 225.23 2.44 o 7 1 1 58.29 61.73 1.09 o 8 1 1 12.44 15.55 1.02 o -8 2 1 7.53 6.97 0.53 o -7 2 1 127.81 136.33 3.10 o -6 2 1 0.28 0.20 0.19 o -5 2 1 812.56 826.11 6.83 o -4 2 1 5.26 4.76 0.23 o -3 2 1 1073.45 1199.05 8.15 o -2 2 1 631.32 672.47 4.62 o -1 2 1 528.42 469.72 3.48 o 0 2 1 474.11 491.86 3.35 o 1 2 1 502.60 508.11 3.49 o 2 2 1 2627.21 2700.71 20.76 o 3 2 1 937.84 990.67 7.26 o 4 2 1 24.37 25.26 0.38 o 5 2 1 77.84 79.78 0.87 o 6 2 1 215.74 232.94 2.88 o 7 2 1 0.05 0.00 0.27 o 8 2 1 6.01 6.66 0.61 o -8 3 1 8.78 10.70 0.77 o -7 3 1 231.02 245.90 3.49 o -6 3 1 0.00 -0.06 0.14 o -5 3 1 10.64 12.31 0.39 o -4 3 1 250.60 217.89 1.70 o -3 3 1 1757.14 1999.47 14.31 o -2 3 1 6.55 13.97 0.21 o -1 3 1 757.71 699.95 4.78 o 0 3 1 84.55 72.92 0.56 o 1 3 1 2254.79 2279.71 16.30 o 2 3 1 281.88 259.85 1.90 o 3 3 1 68.86 72.48 0.69 o 4 3 1 576.21 606.15 4.32 o 5 3 1 867.24 894.01 6.71 o 6 3 1 978.86 1082.48 12.73 o 7 3 1 0.18 0.27 0.27 o 8 3 1 5.51 5.67 0.71 o -8 4 1 18.86 21.63 0.80 o -7 4 1 7.22 11.19 0.61 o -6 4 1 12.47 11.71 0.53 o -5 4 1 24.81 30.00 0.58 o -4 4 1 63.26 55.36 0.59 o -3 4 1 879.16 881.41 6.08 o -2 4 1 3412.29 3538.48 23.62 o -1 4 1 39664.94 34917.81 477.24 o 0 4 1 5936.96 6512.75 53.87 o 1 4 1 2068.73 1971.79 18.04 o 2 4 1 371.55 360.82 2.56 o 3 4 1 3.52 3.57 0.19 o 4 4 1 1228.81 1343.79 9.23 o 5 4 1 419.26 430.73 4.20 o 6 4 1 600.54 605.66 6.54 o 7 4 1 32.00 38.04 0.99 o -7 5 1 291.45 290.76 3.68 o -6 5 1 185.92 180.59 2.45 o -5 5 1 74.04 70.28 1.04 o -4 5 1 36.67 36.27 0.80 o -3 5 1 53.26 54.16 0.56 o -2 5 1 886.06 892.87 6.12 o -1 5 1 25990.43 24353.78 474.16 o 0 5 1 88.17 72.80 0.65 o 1 5 1 24.20 18.75 0.41 o 2 5 1 293.69 256.20 2.03 o 3 5 1 53.45 57.76 0.56 o 4 5 1 0.04 1.45 0.17 o 5 5 1 0.47 1.98 0.22 o 6 5 1 0.11 0.33 0.27 o 7 5 1 58.62 55.14 1.19 o -7 6 1 60.96 62.71 1.33 o -6 6 1 45.28 34.14 0.85 o -5 6 1 132.16 115.78 1.69 o -4 6 1 19.15 28.35 0.44 o -3 6 1 1108.58 1211.45 8.29 o -2 6 1 758.38 848.33 5.84 o -1 6 1 1749.56 1813.07 12.21 o 0 6 1 920.64 950.52 6.94 o 1 6 1 88.10 96.73 0.85 o 2 6 1 0.29 0.36 0.11 o 3 6 1 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1 6.64 3.57 0.36 o -3 18 1 11.72 13.01 0.43 o -2 18 1 0.25 2.16 0.27 o -1 18 1 4.34 7.32 0.40 o 0 18 1 34.27 42.53 1.00 o 1 18 1 2.16 0.95 0.24 o 2 18 1 2.35 2.48 0.27 o 3 18 1 20.14 21.16 0.57 o 4 18 1 12.68 11.82 0.45 o -4 19 1 0.38 0.42 0.24 o -3 19 1 0.63 2.13 0.29 o -2 19 1 12.59 9.88 0.53 o -1 19 1 1.54 3.66 0.40 o 0 19 1 26.58 31.16 0.82 o 1 19 1 44.55 51.81 1.06 o 2 19 1 16.95 24.45 0.92 o 3 19 1 33.68 30.19 0.73 o 4 19 1 0.01 -0.04 0.22 o -3 20 1 0.12 0.32 0.24 o -2 20 1 0.10 0.33 0.27 o -1 20 1 5.64 3.83 0.40 o 0 20 1 89.89 100.65 1.72 o 1 20 1 3.23 3.01 0.40 o 2 20 1 28.58 33.98 0.93 o 3 20 1 0.03 0.32 0.24 o -3 21 1 6.48 4.39 0.40 o -2 21 1 24.38 29.12 0.89 o -1 21 1 0.73 0.66 0.27 o 0 21 1 2.14 1.68 0.35 o 1 21 1 3.52 3.34 0.40 o 2 21 1 35.48 31.82 0.93 o 3 21 1 1.99 2.00 0.32 o -2 22 1 1.62 2.61 0.40 o -1 22 1 1.08 1.09 0.29 o 0 22 1 28.56 37.56 1.06 o 1 22 1 95.73 100.43 1.79 o 2 22 1 21.90 23.96 0.80 o -8 0 2 25.01 24.67 1.86 o -6 0 2 35.13 35.47 0.96 o -4 0 2 306.95 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