#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180978 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205835.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_2205835_Fobs loop_ _publ_author_name 'Yu, Zhifang' 'Liu, Yi' 'Gu, Xiuyan' 'Zhao, Bing' _publ_section_title ; 3-(3,4-Methylenedioxyphenyl)-1-(2-furyl)-3-(p-toluenesulfonylamino)propan-1-one ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1333 _journal_page_last o1334 _journal_volume 61 _journal_year 2005 _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 104.346 _cell_angle_gamma 90.000 _cell_length_a 15.7213 _cell_length_b 12.0815 _cell_length_c 21.3863 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file ww6374Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040925D in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 777.28 _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 17199.71 18235.04 371.22 o 4 0 0 5133.85 5759.65 93.13 o 6 0 0 678.54 561.07 22.88 o 8 0 0 14714.16 16368.90 600.33 o 10 0 0 4631.39 5033.37 223.67 o 12 0 0 578.86 544.69 35.58 o 14 0 0 1696.95 1820.07 64.32 o 16 0 0 399.70 443.51 46.86 o 18 0 0 3.57 -24.33 39.17 o 1 1 0 22363.93 14804.97 302.88 o 2 1 0 1.58 10.26 6.57 o 3 1 0 20486.71 21840.03 277.89 o 4 1 0 33.90 37.51 6.17 o 5 1 0 151.42 111.29 8.66 o 6 1 0 45.12 38.01 7.80 o 7 1 0 7878.82 8421.29 98.81 o 8 1 0 382.98 431.40 17.09 o 9 1 0 1295.69 1672.83 34.32 o 10 1 0 123.21 112.22 14.17 o 11 1 0 125.83 87.77 15.23 o 12 1 0 135.48 126.22 18.42 o 13 1 0 126.26 97.74 18.99 o 14 1 0 206.17 210.11 23.78 o 15 1 0 16.28 -24.36 25.26 o 16 1 0 89.77 64.61 23.14 o 17 1 0 15.83 -13.97 28.88 o 18 1 0 2.04 -23.61 32.78 o 0 2 0 6845.77 6724.38 100.07 o 1 2 0 7569.04 7690.19 80.31 o 2 2 0 2850.30 3060.34 41.79 o 3 2 0 493.55 505.31 11.12 o 4 2 0 5.76 8.32 4.40 o 5 2 0 73.80 70.54 5.59 o 6 2 0 1269.18 962.27 17.31 o 7 2 0 1232.79 1217.42 28.47 o 8 2 0 4887.78 5027.53 67.40 o 9 2 0 0.16 -14.74 9.83 o 10 2 0 451.93 476.63 21.85 o 11 2 0 147.44 149.67 17.23 o 12 2 0 77.44 51.65 16.32 o 13 2 0 695.40 644.07 28.22 o 14 2 0 77.02 63.39 23.61 o 15 2 0 24.58 13.47 24.29 o 16 2 0 148.56 166.44 31.28 o 17 2 0 0.30 -36.54 29.41 o 1 3 0 10026.59 10840.91 100.71 o 2 3 0 262.76 196.27 7.50 o 3 3 0 528.92 470.75 13.55 o 4 3 0 575.02 610.95 15.43 o 5 3 0 260.75 328.50 9.05 o 6 3 0 12.77 18.13 6.00 o 7 3 0 480.54 426.53 13.08 o 8 3 0 315.35 343.98 13.24 o 9 3 0 1966.76 2260.61 41.62 o 10 3 0 84.59 65.98 14.51 o 11 3 0 98.37 165.24 22.34 o 12 3 0 721.35 693.37 27.35 o 13 3 0 18.44 11.75 20.99 o 14 3 0 273.37 271.74 31.83 o 15 3 0 236.22 263.36 32.68 o 16 3 0 1.00 36.99 27.37 o 17 3 0 163.94 136.74 42.27 o 0 4 0 6467.65 6348.41 81.84 o 1 4 0 2459.30 2572.19 31.58 o 2 4 0 14000.33 14281.13 133.05 o 3 4 0 1609.64 1585.98 23.54 o 4 4 0 131.93 106.70 8.44 o 5 4 0 1.77 3.15 6.57 o 6 4 0 2563.45 3006.10 36.58 o 7 4 0 43.67 21.24 7.03 o 8 4 0 1095.37 1110.12 21.72 o 9 4 0 134.19 94.11 12.28 o 10 4 0 111.42 112.11 20.04 o 11 4 0 66.35 45.36 19.85 o 12 4 0 592.32 647.84 39.33 o 13 4 0 323.18 370.93 32.64 o 14 4 0 46.92 31.00 24.47 o 15 4 0 98.86 70.06 28.36 o 16 4 0 0.13 -10.24 32.76 o 17 4 0 3.26 6.68 37.42 o 1 5 0 1880.53 2394.99 30.06 o 2 5 0 600.35 588.93 14.59 o 3 5 0 777.00 928.73 18.97 o 4 5 0 1617.56 1927.36 29.36 o 5 5 0 4742.65 5161.96 60.16 o 6 5 0 600.82 460.18 15.21 o 7 5 0 429.33 363.01 14.92 o 8 5 0 64.54 24.97 12.80 o 9 5 0 136.05 122.56 19.37 o 10 5 0 268.89 259.66 24.36 o 11 5 0 358.21 381.58 39.54 o 12 5 0 199.06 187.33 25.50 o 13 5 0 5.13 24.52 28.49 o 14 5 0 122.42 62.11 33.47 o 15 5 0 855.15 978.60 61.31 o 16 5 0 0.03 -20.66 52.81 o 0 6 0 346.94 378.11 15.95 o 1 6 0 2428.39 2360.67 29.30 o 2 6 0 849.01 824.99 19.07 o 3 6 0 3740.60 4091.44 50.44 o 4 6 0 1400.78 1568.25 40.39 o 5 6 0 267.81 362.32 15.29 o 6 6 0 9.59 6.97 9.32 o 7 6 0 61.74 67.57 12.14 o 8 6 0 3410.61 3310.89 47.21 o 9 6 0 356.90 339.54 21.85 o 10 6 0 633.58 744.96 34.03 o 11 6 0 686.57 743.35 46.43 o 12 6 0 36.46 -17.92 70.15 o 13 6 0 35.18 31.43 31.22 o 14 6 0 357.16 461.47 81.29 o 15 6 0 10.58 69.08 42.46 o 16 6 0 242.70 270.11 46.31 o 1 7 0 1561.98 1586.36 29.02 o 2 7 0 630.90 670.72 18.87 o 3 7 0 139.03 136.20 12.33 o 4 7 0 496.94 422.26 17.08 o 5 7 0 2.05 3.39 10.08 o 6 7 0 794.46 999.67 28.57 o 7 7 0 26.19 3.83 13.39 o 8 7 0 1.99 -4.55 12.37 o 9 7 0 531.81 541.37 33.43 o 10 7 0 1158.01 1082.25 52.21 o 11 7 0 18.07 44.62 38.83 o 12 7 0 479.11 438.26 45.29 o 13 7 0 65.79 97.31 36.30 o 14 7 0 5.95 32.31 35.01 o 15 7 0 11.12 -17.34 35.57 o 0 8 0 694.74 559.44 22.06 o 1 8 0 67.56 106.71 11.41 o 2 8 0 426.96 377.25 17.82 o 3 8 0 266.91 240.14 15.85 o 4 8 0 261.00 348.27 18.43 o 5 8 0 80.03 176.57 15.47 o 6 8 0 178.51 176.68 16.31 o 7 8 0 16.83 -21.04 14.03 o 8 8 0 1489.62 1411.31 37.10 o 9 8 0 6.32 7.07 20.15 o 10 8 0 203.99 254.86 29.12 o 11 8 0 98.24 124.00 34.22 o 12 8 0 26.40 -21.83 31.67 o 13 8 0 6.34 25.29 35.83 o 14 8 0 98.33 66.71 42.27 o 15 8 0 0.21 -6.62 41.16 o 1 9 0 975.60 1010.51 25.21 o 2 9 0 587.73 516.97 20.79 o 3 9 0 24.81 25.44 12.90 o 4 9 0 150.62 186.14 16.76 o 5 9 0 0.61 -5.57 13.44 o 6 9 0 637.87 549.05 26.82 o 7 9 0 1208.97 1257.71 36.12 o 8 9 0 3.85 -3.21 17.01 o 9 9 0 441.75 476.57 51.43 o 10 9 0 39.09 40.50 25.53 o 11 9 0 40.48 121.57 35.37 o 12 9 0 16.51 58.42 34.45 o 13 9 0 8.49 25.36 38.19 o 14 9 0 6.83 16.64 39.44 o 0 10 0 146.01 131.99 28.65 o 1 10 0 306.14 344.12 24.74 o 2 10 0 45.19 43.59 14.89 o 3 10 0 1010.17 875.72 26.72 o 4 10 0 6.44 -14.10 16.28 o 5 10 0 1341.85 1281.93 36.76 o 6 10 0 142.70 179.87 28.55 o 7 10 0 14.22 15.82 18.35 o 8 10 0 4.87 18.46 22.13 o 9 10 0 437.43 411.74 35.73 o 10 10 0 1.12 -35.33 25.01 o 11 10 0 25.52 51.16 35.80 o 12 10 0 1.16 71.24 38.41 o 13 10 0 29.94 66.52 103.03 o 1 11 0 204.44 220.13 23.33 o 2 11 0 97.29 86.12 24.13 o 3 11 0 130.46 118.94 24.19 o 4 11 0 7.06 31.20 18.68 o 5 11 0 2.43 -3.61 22.42 o 6 11 0 139.13 127.17 32.66 o 7 11 0 174.28 127.44 26.28 o 8 11 0 4.04 -10.87 24.41 o 9 11 0 39.53 71.17 34.97 o 10 11 0 10.20 13.45 26.46 o 11 11 0 30.46 30.74 36.77 o 0 12 0 143.80 176.03 50.74 o 1 12 0 8.43 29.36 23.98 o 2 12 0 181.15 153.76 28.80 o 3 12 0 0.68 -30.89 22.25 o 4 12 0 76.22 67.27 26.24 o 5 12 0 22.78 -17.12 25.66 o 6 12 0 86.59 23.77 25.67 o 7 12 0 1.28 13.57 29.89 o 8 12 0 47.86 52.74 29.32 o 9 12 0 6.83 8.89 27.49 o 1 13 0 1.73 2.07 28.92 o 2 13 0 1.88 -21.48 29.82 o 3 13 0 0.08 -37.64 25.09 o 4 13 0 14.07 19.10 27.31 o 5 13 0 4.57 0.23 28.33 o 6 13 0 10.59 7.68 29.21 o 7 13 0 0.17 -43.69 29.12 o 0 14 0 79.97 121.67 52.81 o 1 14 0 44.75 47.11 35.88 o 2 14 0 3.09 47.99 35.79 o 3 14 0 10.60 -15.45 36.24 o 4 14 0 43.50 41.84 54.10 o -17 0 1 1.65 -47.31 31.54 o -15 0 1 225.75 183.63 33.74 o -13 0 1 77.99 71.01 25.39 o -11 0 1 102.49 109.59 21.41 o -9 0 1 17.66 4.29 19.67 o -7 0 1 1616.56 1745.47 67.31 o -5 0 1 207.62 186.94 14.52 o -3 0 1 524.04 483.95 14.80 o -1 0 1 136.86 -4.66 3.11 o 1 0 1 237.31 82.84 6.73 o 3 0 1 2.92 14.24 6.22 o 5 0 1 62.44 50.59 10.61 o 7 0 1 523.94 699.37 28.81 o 9 0 1 35.50 43.09 16.65 o 11 0 1 78.26 101.33 24.03 o 13 0 1 522.57 609.32 58.51 o 15 0 1 3.83 -23.75 28.67 o 17 0 1 16.86 19.05 33.50 o -18 1 1 3.08 -31.66 36.59 o -17 1 1 37.19 44.50 28.66 o -16 1 1 23.02 -0.78 20.26 o -15 1 1 101.67 115.36 28.85 o -14 1 1 69.87 52.99 19.28 o -13 1 1 205.66 309.14 34.60 o -12 1 1 118.63 125.94 25.97 o -11 1 1 301.56 323.93 21.39 o -10 1 1 36.61 51.19 12.68 o -9 1 1 129.16 146.75 14.24 o -8 1 1 297.06 331.54 20.95 o -7 1 1 41635.23 46574.54 467.20 o -6 1 1 151.31 130.03 13.30 o -5 1 1 17978.85 19330.92 199.29 o -4 1 1 484.83 477.95 12.17 o -3 1 1 13291.05 14439.96 296.67 o -2 1 1 653.32 530.29 10.82 o 1 1 1 21522.13 19330.05 502.99 o 2 1 1 52.51 63.78 6.00 o 3 1 1 25919.89 27384.74 353.03 o 4 1 1 151.25 93.02 7.23 o 5 1 1 12819.34 14527.26 153.85 o 6 1 1 1077.07 1204.83 24.30 o 7 1 1 1804.03 1972.59 34.77 o 8 1 1 55.95 52.29 14.20 o 9 1 1 639.82 687.71 22.74 o 10 1 1 169.85 143.93 15.59 o 11 1 1 0.24 17.89 13.65 o 12 1 1 42.09 24.60 15.14 o 13 1 1 2472.81 2578.29 54.78 o 14 1 1 6.94 -22.75 18.31 o 15 1 1 5.06 -7.03 19.50 o 16 1 1 1.83 9.56 23.35 o 17 1 1 160.87 92.95 31.59 o -18 2 1 208.51 328.70 50.09 o -17 2 1 1.44 -7.49 30.30 o -16 2 1 5.18 4.01 26.95 o -15 2 1 58.81 50.53 21.22 o -14 2 1 150.75 187.63 30.79 o -13 2 1 29.15 10.84 16.82 o -12 2 1 154.09 193.55 20.43 o -11 2 1 55.67 67.29 14.57 o -10 2 1 147.30 175.45 19.04 o -9 2 1 64.10 38.17 12.21 o -8 2 1 3707.58 4025.22 56.99 o -7 2 1 2064.68 2291.50 37.01 o -6 2 1 985.80 940.70 20.35 o -5 2 1 236.19 298.83 11.96 o -4 2 1 393.95 380.92 16.57 o -3 2 1 196.33 124.18 10.91 o -2 2 1 138.59 211.56 6.45 o -1 2 1 1616.70 1656.76 21.92 o 0 2 1 13666.46 13318.07 133.85 o 1 2 1 9986.27 9908.99 96.89 o 2 2 1 14671.42 14960.41 152.09 o 3 2 1 927.20 875.96 17.11 o 4 2 1 12621.46 14045.27 129.98 o 5 2 1 0.62 -1.01 5.05 o 6 2 1 14723.13 16009.18 150.22 o 7 2 1 0.10 -3.17 8.43 o 8 2 1 0.04 13.79 13.17 o 9 2 1 56.39 37.67 12.70 o 10 2 1 1893.43 1969.09 39.74 o 11 2 1 249.58 308.22 21.74 o 12 2 1 584.62 635.82 27.02 o 13 2 1 6.82 -5.83 16.73 o 14 2 1 2.36 13.27 18.73 o 15 2 1 4.56 -20.26 24.23 o 16 2 1 31.08 52.16 27.99 o 17 2 1 0.04 -21.19 30.18 o -17 3 1 3.43 1.65 69.12 o -16 3 1 2.36 -47.87 31.91 o -15 3 1 15.87 38.35 32.57 o -14 3 1 273.78 313.55 32.12 o -13 3 1 1490.95 1434.97 46.46 o -12 3 1 133.31 98.03 17.96 o -11 3 1 1173.95 1090.72 30.30 o -10 3 1 155.67 135.33 15.56 o -9 3 1 2.04 -13.14 8.76 o -8 3 1 179.34 158.16 13.54 o -7 3 1 128.32 143.32 9.94 o -6 3 1 203.98 195.11 18.27 o -5 3 1 2068.36 2384.27 27.79 o -4 3 1 976.16 1055.19 17.47 o -3 3 1 268.06 296.95 9.16 o -2 3 1 1934.71 1805.71 23.26 o -1 3 1 433.08 401.61 9.75 o 0 3 1 453.03 464.58 9.90 o 1 3 1 1228.74 1176.45 17.25 o 2 3 1 849.82 939.95 18.46 o 3 3 1 256.14 309.88 10.59 o 4 3 1 27.70 60.56 8.49 o 5 3 1 1172.13 1236.67 17.66 o 6 3 1 1912.18 2037.60 23.84 o 7 3 1 211.47 266.15 14.01 o 8 3 1 40.16 26.98 8.06 o 9 3 1 854.71 933.33 31.39 o 10 3 1 8.77 -17.11 12.46 o 11 3 1 645.90 674.78 29.52 o 12 3 1 33.24 32.43 17.02 o 13 3 1 191.21 140.82 24.65 o 14 3 1 19.25 -4.09 25.98 o 15 3 1 193.61 166.06 29.05 o 16 3 1 11.58 -18.49 28.45 o 17 3 1 50.95 77.77 40.91 o -17 4 1 6.73 14.24 38.40 o -16 4 1 1.30 18.38 36.50 o -15 4 1 6.02 -14.88 30.55 o -14 4 1 337.02 328.13 33.97 o -13 4 1 0.02 5.88 21.19 o -12 4 1 615.60 702.29 41.79 o -11 4 1 299.01 308.43 27.42 o -10 4 1 3020.75 3113.51 69.29 o -9 4 1 299.45 332.42 13.62 o -8 4 1 1881.28 2104.64 31.38 o -7 4 1 1917.91 2046.22 29.70 o -6 4 1 3002.72 3025.48 34.41 o -5 4 1 2086.13 2243.19 31.02 o -4 4 1 8333.02 8171.51 125.23 o -3 4 1 370.46 334.72 16.49 o -2 4 1 25.53 20.49 5.84 o -1 4 1 2993.25 3199.97 37.21 o 0 4 1 3608.94 4152.83 40.63 o 1 4 1 24.13 19.98 5.52 o 2 4 1 6697.06 6732.87 68.71 o 3 4 1 2587.47 2692.99 34.00 o 4 4 1 1027.66 1084.54 19.49 o 5 4 1 7463.81 8075.24 82.85 o 6 4 1 904.55 1050.34 21.77 o 7 4 1 1175.30 1434.50 21.98 o 8 4 1 11.36 31.33 8.22 o 9 4 1 2.49 -17.72 11.81 o 10 4 1 2028.25 1908.26 41.29 o 11 4 1 199.63 247.00 26.65 o 12 4 1 2224.70 2407.16 91.56 o 13 4 1 51.60 71.70 23.38 o 14 4 1 28.31 -17.67 22.80 o 15 4 1 16.82 6.15 25.22 o 16 4 1 14.19 -23.80 33.84 o 17 4 1 0.28 -37.23 44.27 o -17 5 1 34.91 20.44 37.23 o -16 5 1 16.71 76.48 37.69 o -15 5 1 100.56 177.60 39.53 o -14 5 1 45.49 93.17 34.27 o -13 5 1 2.27 41.74 28.60 o -12 5 1 298.49 323.35 38.83 o -11 5 1 2825.56 2630.11 59.62 o -10 5 1 307.01 322.71 25.89 o -9 5 1 434.95 443.74 20.85 o -8 5 1 5.06 -3.15 10.65 o -7 5 1 1009.04 1090.46 34.90 o -6 5 1 875.36 726.09 18.34 o -5 5 1 1.04 -2.94 7.43 o -4 5 1 559.35 552.67 15.29 o -3 5 1 6803.48 6485.53 69.07 o -2 5 1 468.25 487.21 13.65 o -1 5 1 274.59 207.22 8.39 o 0 5 1 403.51 244.29 12.31 o 1 5 1 93.20 73.54 9.32 o 2 5 1 944.84 721.12 16.45 o 3 5 1 1745.58 1596.30 29.30 o 4 5 1 0.52 2.92 7.50 o 5 5 1 5570.55 5413.89 61.86 o 6 5 1 35.52 15.47 8.69 o 7 5 1 17.07 17.92 9.24 o 8 5 1 726.59 687.45 20.67 o 9 5 1 398.64 495.87 22.74 o 10 5 1 298.85 242.94 25.22 o 11 5 1 420.56 411.72 30.64 o 12 5 1 0.52 19.62 20.74 o 13 5 1 4.90 -10.41 31.84 o 14 5 1 167.55 122.78 39.09 o 15 5 1 10.25 12.22 38.83 o 16 5 1 69.20 111.47 42.46 o -16 6 1 2.47 -8.85 37.51 o -15 6 1 1.22 -19.72 32.97 o -14 6 1 21.86 38.01 56.43 o -13 6 1 27.60 -18.93 41.16 o -12 6 1 632.78 677.24 48.14 o -11 6 1 245.20 217.72 33.50 o -10 6 1 116.12 119.15 29.39 o -9 6 1 29.57 -8.80 13.15 o -8 6 1 904.03 833.59 22.68 o -7 6 1 130.49 95.33 12.06 o -6 6 1 583.51 499.65 17.00 o -5 6 1 0.02 12.95 8.92 o -4 6 1 412.70 382.51 16.76 o -3 6 1 40.54 59.32 9.71 o -2 6 1 434.41 452.75 14.85 o -1 6 1 1037.85 1327.41 34.23 o 0 6 1 1406.45 1619.40 23.01 o 1 6 1 5479.14 5170.92 52.38 o 2 6 1 1742.83 1895.60 30.07 o 3 6 1 1901.52 1843.88 30.18 o 4 6 1 958.16 855.27 20.36 o 5 6 1 242.09 329.74 15.60 o 6 6 1 946.66 843.46 21.41 o 7 6 1 2.09 8.19 9.96 o 8 6 1 1639.60 1527.13 41.03 o 9 6 1 15.84 39.06 15.52 o 10 6 1 58.42 64.21 21.17 o 11 6 1 1735.71 1725.04 50.02 o 12 6 1 105.24 123.57 32.02 o 13 6 1 188.13 154.79 42.97 o 14 6 1 15.11 4.13 31.54 o 15 6 1 1.79 -16.83 35.68 o 16 6 1 37.21 -0.97 42.02 o -15 7 1 132.49 129.42 41.49 o -14 7 1 22.56 15.68 34.13 o -13 7 1 302.04 289.24 41.66 o -12 7 1 27.26 14.86 29.32 o -11 7 1 693.54 620.18 48.46 o -10 7 1 301.62 400.11 40.35 o -9 7 1 498.84 547.87 39.43 o -8 7 1 714.43 576.00 23.72 o -7 7 1 31.31 23.08 12.19 o -6 7 1 7.41 -6.32 10.32 o -5 7 1 504.74 526.96 18.94 o -4 7 1 56.02 31.31 10.07 o -3 7 1 1637.18 1634.90 29.03 o -2 7 1 229.20 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