#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237317.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_2237317_Fobs loop_ _publ_author_name 'Devarajegowda, H. C.' 'Kumar, K. Mahesh' 'Seenivasa, S.' 'Arunkashi, H. K.' 'Kotresh, O.' _publ_section_title ; (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodithioate ; _journal_coeditor_code GW2129 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o192 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.433 _cell_angle_beta 86.642 _cell_angle_gamma 78.355 _cell_length_a 7.0026 _cell_length_b 7.9939 _cell_length_c 14.8033 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gw2129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CHEM_MaheshK_J23_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.96 _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 _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 627.49 611.98 11.88 o 2 0 0 1781.24 1746.15 25.47 o 3 0 0 807.08 895.15 11.54 o 5 0 0 83.73 74.51 1.66 o 6 0 0 47.33 45.13 1.50 o 7 0 0 55.67 53.78 2.53 o 8 0 0 79.03 82.01 3.08 o -7 1 0 45.54 40.26 2.44 o -6 1 0 157.26 140.56 3.26 o -5 1 0 41.84 39.65 1.37 o -4 1 0 1335.32 1464.56 15.36 o -3 1 0 562.43 561.77 7.27 o -2 1 0 183.79 203.49 2.64 o -1 1 0 1666.05 1668.59 34.27 o 0 1 0 254.59 263.42 2.52 o 1 1 0 4994.03 4711.95 74.76 o 2 1 0 859.05 895.08 12.18 o 3 1 0 143.79 149.60 3.01 o 4 1 0 393.24 418.12 6.97 o 5 1 0 276.63 262.65 3.47 o 6 1 0 79.29 77.81 1.71 o 7 1 0 0.25 0.00 0.51 o 8 1 0 3.88 4.20 1.65 o -7 2 0 25.00 26.62 1.80 o -6 2 0 284.41 276.42 5.23 o -5 2 0 22.40 20.07 2.09 o -4 2 0 1.83 3.72 0.44 o -3 2 0 308.23 308.27 3.85 o -2 2 0 73.94 75.97 1.62 o -1 2 0 1919.49 1932.44 21.59 o 0 2 0 210.41 230.62 2.80 o 1 2 0 11.12 10.47 0.28 o 2 2 0 895.98 926.44 18.20 o 3 2 0 170.86 174.77 4.46 o 4 2 0 2.12 3.93 0.43 o 5 2 0 79.73 80.22 1.52 o 6 2 0 13.65 12.91 0.78 o 7 2 0 410.51 411.34 6.32 o 8 2 0 15.83 26.32 3.69 o -7 3 0 0.06 0.61 0.73 o -6 3 0 99.81 103.44 3.01 o -5 3 0 29.59 26.51 1.60 o -4 3 0 396.02 390.00 5.93 o -3 3 0 127.68 124.71 1.92 o -2 3 0 171.62 176.46 2.29 o -1 3 0 716.95 750.53 14.04 o 0 3 0 102.79 110.06 1.70 o 1 3 0 58.54 47.25 0.97 o 2 3 0 7.28 5.45 0.43 o 3 3 0 83.03 83.20 3.57 o 4 3 0 285.96 246.87 9.05 o 5 3 0 26.93 25.70 1.38 o 6 3 0 443.04 457.44 7.84 o 7 3 0 159.94 166.25 6.23 o 8 3 0 17.63 23.58 2.42 o -6 4 0 2.49 2.14 1.24 o -5 4 0 0.42 0.00 0.59 o -4 4 0 53.25 58.66 2.04 o -3 4 0 35.43 34.12 1.05 o -2 4 0 803.34 816.55 10.46 o -1 4 0 0.61 0.40 0.15 o 0 4 0 159.60 162.06 2.39 o 2 4 0 1521.13 1659.80 22.83 o 3 4 0 1.30 3.50 0.71 o 4 4 0 735.36 717.48 10.55 o 5 4 0 346.86 355.84 6.07 o 6 4 0 80.83 77.15 2.70 o 7 4 0 0.50 0.00 1.33 o 8 4 0 22.15 22.09 2.48 o -5 5 0 15.84 17.37 1.52 o -4 5 0 2.64 3.26 0.76 o -3 5 0 40.55 44.31 1.51 o -2 5 0 355.82 313.04 4.25 o -1 5 0 103.43 102.91 1.57 o 0 5 0 143.19 137.88 1.77 o 1 5 0 311.45 301.81 3.83 o 2 5 0 20.14 20.39 1.03 o 3 5 0 515.86 476.53 5.86 o 4 5 0 48.20 48.55 1.48 o 5 5 0 239.47 232.57 5.70 o 6 5 0 336.47 325.45 8.76 o 7 5 0 50.28 54.80 3.36 o -5 6 0 92.21 92.38 3.04 o -4 6 0 2.57 1.67 0.56 o -3 6 0 0.47 0.81 0.49 o -2 6 0 15.37 15.37 0.92 o -1 6 0 1.57 2.57 0.42 o 0 6 0 211.59 202.74 2.84 o 1 6 0 10.39 12.19 0.62 o 2 6 0 22.00 25.81 0.84 o 3 6 0 202.45 200.69 2.77 o 4 6 0 42.26 41.94 1.82 o 5 6 0 106.91 95.89 3.20 o 6 6 0 2.08 2.08 0.87 o 7 6 0 0.16 0.00 0.73 o -4 7 0 7.21 10.35 1.25 o -3 7 0 33.33 32.77 1.80 o -2 7 0 6.79 6.81 0.97 o -1 7 0 56.29 58.35 1.96 o 0 7 0 28.89 27.39 0.92 o 1 7 0 79.18 75.76 1.35 o 2 7 0 112.19 111.80 2.18 o 3 7 0 9.84 9.97 0.76 o 4 7 0 26.56 28.71 1.65 o 5 7 0 47.70 47.03 2.41 o 6 7 0 6.15 7.03 1.23 o -2 8 0 1.06 0.89 1.08 o -1 8 0 37.28 36.91 1.81 o 0 8 0 235.42 257.55 5.16 o 1 8 0 22.61 23.94 1.24 o 2 8 0 70.65 72.38 1.67 o 3 8 0 168.23 158.18 4.01 o 4 8 0 5.96 7.89 1.03 o 5 8 0 29.35 30.01 1.56 o 0 9 0 13.38 16.39 1.98 o 1 9 0 0.01 1.08 0.99 o 2 9 0 60.52 73.04 3.47 o 3 9 0 8.56 9.69 1.12 o -2 -9 1 68.46 73.06 3.51 o -1 -9 1 11.05 11.78 1.43 o -5 -8 1 92.24 98.15 4.16 o -4 -8 1 48.46 46.75 3.23 o -3 -8 1 199.12 199.00 3.53 o -2 -8 1 22.89 26.95 1.32 o -1 -8 1 34.28 34.32 1.46 o 0 -8 1 132.34 132.15 3.31 o 1 -8 1 234.87 245.38 6.88 o 2 -8 1 18.35 21.30 2.25 o -6 -7 1 35.40 38.33 2.58 o -5 -7 1 48.46 43.97 3.24 o -4 -7 1 93.21 87.91 2.35 o -3 -7 1 156.42 147.22 2.37 o -2 -7 1 101.22 103.87 2.15 o -1 -7 1 3.52 3.91 0.54 o 0 -7 1 63.25 62.51 1.31 o 1 -7 1 0.05 0.65 0.50 o 2 -7 1 0.02 0.00 0.35 o 3 -7 1 25.98 25.93 1.29 o -7 -6 1 14.94 20.31 1.90 o -6 -6 1 18.60 17.73 1.73 o -5 -6 1 57.35 54.86 2.47 o -4 -6 1 77.25 77.15 1.68 o -3 -6 1 301.74 291.29 3.70 o -2 -6 1 63.96 61.46 1.27 o -1 -6 1 147.00 153.84 2.32 o 0 -6 1 0.90 0.85 0.25 o 1 -6 1 2.58 2.14 0.44 o 2 -6 1 39.04 40.77 1.45 o 3 -6 1 9.11 9.75 0.83 o 4 -6 1 39.93 45.41 1.71 o 5 -6 1 33.78 37.58 2.29 o -7 -5 1 0.02 0.00 0.85 o -6 -5 1 139.27 138.66 7.69 o -5 -5 1 6.73 7.56 1.05 o -4 -5 1 10.63 10.45 1.14 o -3 -5 1 37.26 39.11 0.94 o -2 -5 1 0.66 0.69 0.43 o -1 -5 1 144.32 131.52 2.13 o 0 -5 1 167.57 163.96 2.04 o 1 -5 1 9.37 10.24 0.46 o 2 -5 1 578.50 560.05 8.02 o 3 -5 1 1.20 1.44 0.45 o 4 -5 1 117.37 117.46 3.10 o 5 -5 1 105.87 114.92 3.31 o -7 -4 1 8.92 7.75 1.57 o -6 -4 1 9.80 9.21 1.23 o -5 -4 1 172.04 179.56 4.32 o -4 -4 1 1240.99 1228.51 18.91 o -3 -4 1 1.25 1.66 0.59 o -2 -4 1 1008.66 1131.60 15.94 o -1 -4 1 889.89 944.62 14.42 o 0 -4 1 570.49 569.14 7.17 o 1 -4 1 422.72 419.95 4.43 o 2 -4 1 340.73 366.66 4.68 o 3 -4 1 2.71 2.11 0.45 o 4 -4 1 301.48 303.30 6.25 o 5 -4 1 304.93 315.47 5.95 o 6 -4 1 6.76 12.28 2.85 o -8 -3 1 33.51 35.73 3.04 o -7 -3 1 88.95 86.01 5.29 o -6 -3 1 115.54 116.10 2.63 o -5 -3 1 131.01 126.16 3.41 o -4 -3 1 1013.33 982.10 18.18 o -3 -3 1 374.85 406.20 8.84 o -2 -3 1 1303.17 1387.89 20.55 o -1 -3 1 117.85 114.57 2.15 o 0 -3 1 84.36 83.98 1.70 o 1 -3 1 48.68 48.35 0.70 o 2 -3 1 1134.89 1110.83 12.70 o 3 -3 1 129.92 122.01 1.92 o 4 -3 1 28.75 27.65 1.73 o 5 -3 1 4.61 2.65 0.73 o 6 -3 1 0.01 0.78 0.71 o 7 -3 1 14.37 17.84 2.34 o -8 -2 1 0.01 0.00 0.95 o -7 -2 1 179.09 176.96 5.29 o -6 -2 1 33.81 33.82 1.73 o -5 -2 1 90.00 90.23 1.62 o -4 -2 1 9.53 10.94 0.67 o -3 -2 1 28.50 25.34 2.61 o -2 -2 1 3000.07 3016.15 67.99 o -1 -2 1 1787.19 1833.10 19.33 o 0 -2 1 154.48 164.60 2.45 o 1 -2 1 636.21 684.67 8.77 o 2 -2 1 470.68 521.11 6.42 o 3 -2 1 168.51 162.99 2.13 o 4 -2 1 377.83 364.24 5.42 o 5 -2 1 162.78 170.26 4.12 o 6 -2 1 191.52 199.79 5.65 o 7 -2 1 49.24 45.20 2.34 o -8 -1 1 14.84 14.91 3.75 o -7 -1 1 43.04 40.68 1.69 o -6 -1 1 2.40 2.52 0.49 o -5 -1 1 554.37 531.94 6.37 o -4 -1 1 643.25 610.34 9.32 o -3 -1 1 139.95 137.82 3.23 o -2 -1 1 32.46 28.57 1.08 o -1 -1 1 372.15 428.34 7.24 o 0 -1 1 856.88 877.16 10.01 o 1 -1 1 2.14 4.37 0.44 o 2 -1 1 18.58 18.99 0.54 o 3 -1 1 1247.35 1253.43 13.80 o 4 -1 1 124.99 116.69 2.02 o 5 -1 1 3.99 5.66 0.53 o 6 -1 1 0.04 0.00 0.48 o 7 -1 1 1.65 1.64 0.83 o -8 0 1 188.30 187.70 6.25 o -7 0 1 7.97 8.33 1.15 o -6 0 1 42.58 40.86 1.45 o -5 0 1 12.55 12.13 0.75 o -4 0 1 44.49 54.25 1.28 o -3 0 1 544.59 518.82 6.86 o -2 0 1 444.76 438.83 7.61 o -1 0 1 39.45 42.29 0.91 o 1 0 1 2399.93 2411.85 27.13 o 2 0 1 606.14 638.81 7.92 o 3 0 1 36.13 33.78 1.05 o 4 0 1 32.10 33.77 1.21 o 5 0 1 787.57 765.13 11.82 o 6 0 1 167.66 160.60 3.40 o 7 0 1 14.57 15.80 1.54 o 8 0 1 8.82 8.38 1.30 o -7 1 1 0.19 0.57 0.78 o -6 1 1 331.60 316.13 5.24 o -5 1 1 106.15 105.64 2.03 o -4 1 1 145.70 159.38 2.63 o -3 1 1 1299.04 1356.14 16.10 o -2 1 1 427.41 429.46 5.10 o -1 1 1 839.81 832.61 13.61 o 0 1 1 873.09 869.05 9.12 o 1 1 1 1052.18 1052.20 15.61 o 2 1 1 778.33 826.79 9.81 o 3 1 1 862.24 938.87 13.98 o 5 1 1 35.10 28.53 1.14 o 6 1 1 331.11 310.28 4.08 o 7 1 1 9.56 12.49 0.98 o -7 2 1 8.49 7.81 1.67 o -6 2 1 92.78 88.86 2.63 o -5 2 1 23.82 24.49 1.93 o -4 2 1 55.61 52.90 1.32 o -3 2 1 279.91 291.50 3.96 o -2 2 1 5.69 4.77 0.40 o -1 2 1 1709.52 1701.62 33.30 o 0 2 1 5932.78 5547.39 88.90 o 1 2 1 161.66 155.84 2.35 o 2 2 1 690.64 720.19 13.18 o 4 2 1 182.80 173.74 3.18 o 5 2 1 51.51 50.03 1.21 o 6 2 1 155.71 147.27 2.43 o 7 2 1 32.78 29.96 1.78 o 8 2 1 144.97 147.85 7.50 o -7 3 1 34.60 32.28 2.03 o -6 3 1 5.36 6.74 1.16 o -5 3 1 6.25 5.80 0.93 o -4 3 1 537.28 524.52 7.47 o -3 3 1 454.23 465.18 5.93 o -2 3 1 28.58 31.80 0.61 o 0 3 1 148.79 146.12 1.99 o 1 3 1 328.83 322.09 4.31 o 2 3 1 732.65 800.12 13.20 o 3 3 1 723.48 671.30 96.87 o 4 3 1 711.58 719.35 24.09 o 5 3 1 537.57 542.55 8.73 o 6 3 1 44.95 47.79 1.62 o 7 3 1 60.51 54.09 3.01 o 8 3 1 26.95 32.98 3.56 o -6 4 1 198.84 192.72 4.46 o -5 4 1 175.38 177.20 4.00 o -4 4 1 214.44 215.23 5.38 o -3 4 1 3.13 1.94 0.34 o -2 4 1 27.94 26.67 0.86 o -1 4 1 395.81 403.59 3.67 o 0 4 1 20.30 20.81 0.54 o 1 4 1 591.39 558.95 7.30 o 3 4 1 5.13 7.46 0.71 o 4 4 1 140.15 141.57 2.66 o 5 4 1 276.07 275.51 5.01 o 6 4 1 299.56 303.48 6.13 o 7 4 1 284.15 284.76 8.00 o 8 4 1 1.57 0.42 0.98 o -6 5 1 11.00 7.89 1.20 o -5 5 1 17.48 19.93 3.25 o -4 5 1 1.65 0.38 0.57 o -3 5 1 31.87 36.45 1.31 o -2 5 1 576.64 582.08 7.09 o -1 5 1 12.34 14.18 0.63 o 0 5 1 0.05 0.42 0.17 o 1 5 1 220.61 230.27 3.26 o 3 5 1 762.19 770.23 8.90 o 4 5 1 235.53 238.22 3.97 o 5 5 1 17.02 16.50 1.15 o 6 5 1 90.91 81.70 3.01 o 7 5 1 56.48 51.53 2.88 o -5 6 1 25.08 24.83 1.79 o -4 6 1 24.58 25.74 1.28 o -3 6 1 65.29 66.24 2.11 o -2 6 1 12.02 12.60 0.80 o -1 6 1 4.55 4.38 0.77 o 0 6 1 113.30 117.73 1.82 o 1 6 1 28.22 25.52 0.79 o 2 6 1 4.72 5.32 0.48 o 3 6 1 107.93 104.49 2.07 o 4 6 1 770.62 734.49 8.83 o 5 6 1 207.78 175.84 3.71 o 6 6 1 21.53 23.50 1.91 o 7 6 1 3.49 2.67 0.97 o -4 7 1 8.32 9.63 1.33 o -3 7 1 0.06 0.00 0.42 o -2 7 1 47.56 42.81 1.88 o -1 7 1 8.64 9.33 0.94 o 0 7 1 1015.21 1018.65 12.63 o 1 7 1 136.55 147.21 2.15 o 2 7 1 140.09 136.25 2.20 o 3 7 1 77.15 71.54 1.67 o 4 7 1 55.86 48.44 1.48 o 5 7 1 0.12 0.00 0.58 o 6 7 1 60.23 63.31 2.88 o -2 8 1 1.46 4.70 1.30 o -1 8 1 31.71 30.58 1.69 o 0 8 1 17.43 20.20 2.12 o 1 8 1 15.54 16.96 1.56 o 2 8 1 37.07 37.88 1.39 o 3 8 1 44.22 45.20 1.98 o 4 8 1 3.54 2.10 0.55 o 5 8 1 39.95 37.71 1.72 o 0 9 1 49.57 47.33 1.96 o 1 9 1 10.88 9.96 1.17 o 2 9 1 13.39 16.08 1.93 o 3 9 1 5.19 4.58 0.83 o -4 -8 2 153.63 153.19 4.76 o -3 -8 2 57.22 66.50 2.53 o -2 -8 2 1.22 1.30 0.54 o -1 -8 2 3.01 3.54 0.51 o 0 -8 2 145.08 147.78 3.43 o 1 -8 2 22.61 17.97 3.31 o 2 -8 2 0.09 0.79 1.33 o -6 -7 2 18.58 22.03 2.01 o -5 -7 2 8.74 8.29 1.30 o -4 -7 2 20.56 19.15 1.07 o -3 -7 2 35.02 31.71 1.41 o -2 -7 2 69.79 71.18 1.85 o -1 -7 2 2.42 2.01 0.38 o 0 -7 2 210.94 217.18 3.39 o 1 -7 2 13.72 11.31 1.95 o 2 -7 2 16.69 18.51 1.21 o 3 -7 2 13.87 15.91 1.47 o -6 -6 2 107.15 104.13 4.45 o -5 -6 2 126.24 130.90 4.90 o -4 -6 2 1.71 1.65 0.43 o -3 -6 2 75.66 71.58 1.45 o -2 -6 2 71.62 71.92 1.36 o -1 -6 2 105.01 115.72 1.93 o 0 -6 2 39.62 43.10 0.95 o 1 -6 2 2.18 1.68 0.42 o 2 -6 2 18.32 18.42 1.15 o 3 -6 2 28.01 25.78 1.32 o 4 -6 2 0.40 0.00 0.50 o -7 -5 2 7.27 7.06 1.48 o -6 -5 2 2.14 1.05 0.94 o -5 -5 2 15.65 14.93 1.16 o -4 -5 2 22.80 24.97 1.35 o -3 -5 2 15.23 16.38 0.69 o -2 -5 2 99.41 101.56 1.78 o -1 -5 2 1086.00 1129.40 10.92 o 0 -5 2 263.31 257.77 2.72 o 1 -5 2 11.14 11.65 0.49 o 2 -5 2 9.78 9.00 0.66 o 3 -5 2 0.06 0.00 0.38 o 4 -5 2 30.31 30.37 2.08 o 5 -5 2 44.57 48.77 2.37 o -7 -4 2 17.58 19.02 2.20 o -6 -4 2 51.64 53.26 3.01 o -5 -4 2 690.40 676.88 11.52 o -4 -4 2 333.67 308.41 5.01 o -3 -4 2 294.10 277.12 4.84 o -2 -4 2 26.48 30.40 1.04 o -1 -4 2 249.29 269.30 3.76 o 0 -4 2 239.52 251.47 3.26 o 1 -4 2 383.87 367.74 3.71 o 2 -4 2 201.81 208.29 3.00 o 3 -4 2 156.82 159.82 3.00 o 4 -4 2 1.06 3.74 1.30 o 5 -4 2 176.76 176.67 4.67 o 6 -4 2 104.29 100.18 3.17 o -8 -3 2 4.63 7.75 2.29 o -7 -3 2 102.37 104.04 3.21 o -6 -3 2 653.20 621.35 9.18 o -5 -3 2 971.98 928.69 12.63 o -4 -3 2 120.01 124.83 2.81 o -1 -3 2 1012.90 1082.55 14.66 o 0 -3 2 94.72 88.59 1.37 o 1 -3 2 32.54 39.09 0.67 o 2 -3 2 2679.54 2601.32 31.31 o 3 -3 2 47.27 50.14 2.13 o 4 -3 2 20.25 23.55 1.85 o 5 -3 2 41.87 44.11 4.25 o 6 -3 2 0.06 0.23 0.68 o 7 -3 2 33.10 37.02 2.23 o -8 -2 2 3.48 1.70 0.98 o -7 -2 2 13.17 12.69 1.20 o -6 -2 2 141.07 136.91 2.87 o -5 -2 2 378.58 358.91 4.19 o -4 -2 2 908.39 917.24 11.09 o -3 -2 2 5.77 6.98 1.41 o -2 -2 2 328.38 323.68 5.24 o -1 -2 2 376.61 381.92 4.81 o 0 -2 2 0.31 0.67 0.18 o 1 -2 2 121.09 131.48 1.45 o 2 -2 2 4.11 4.38 0.43 o 3 -2 2 94.76 83.59 1.35 o 4 -2 2 170.46 162.28 3.20 o 5 -2 2 106.80 113.53 3.25 o 6 -2 2 14.37 14.20 1.94 o 7 -2 2 21.36 23.57 1.75 o -8 -1 2 125.75 125.00 4.60 o -7 -1 2 137.69 134.88 3.20 o -6 -1 2 22.00 19.18 1.06 o -5 -1 2 145.78 156.18 2.54 o -4 -1 2 204.14 181.76 8.50 o -3 -1 2 197.61 230.67 4.27 o -2 -1 2 537.14 534.69 8.85 o -1 -1 2 1352.78 1323.53 15.02 o 0 -1 2 31.11 29.87 0.47 o 2 -1 2 146.46 131.20 1.82 o 3 -1 2 9.69 9.51 0.56 o 4 -1 2 169.23 160.80 2.72 o 5 -1 2 25.05 22.45 1.07 o 6 -1 2 77.66 78.69 2.73 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4.18 o