#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181215 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229463.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_2229463_Fobs loop_ _publ_author_name 'Lim, Hyun Sub' 'Kim, Hyung Jin' 'Otgonbaatar, Enkhzul' 'Kwak, Chee-Hun' _publ_section_title ; (E)-7-(4-Chlorophenyl)-5,7-dihydro-4H-pyrano[3,4-c]isoxazole-3-carbaldehyde oxime ; _journal_coeditor_code NG5111 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o671 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.478 _cell_angle_gamma 90.000 _cell_length_a 32.7483 _cell_length_b 8.8501 _cell_length_c 8.6366 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file ng5111Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.87 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 137.55 87.85 2.03 o 8 0 0 5307.66 5546.98 137.86 o 10 0 0 8673.23 8617.49 250.40 o 12 0 0 1381.70 1408.54 30.31 o 14 0 0 151.43 205.76 8.25 o 16 0 0 653.03 648.88 32.98 o 18 0 0 3656.80 3480.38 93.51 o 20 0 0 465.00 566.20 41.59 o 22 0 0 2206.72 2301.55 63.62 o 24 0 0 393.37 389.14 15.19 o 26 0 0 391.83 374.24 22.96 o 28 0 0 11.83 45.68 24.74 o 30 0 0 3286.79 3268.44 107.08 o 32 0 0 7.65 8.13 7.05 o 34 0 0 3318.68 3510.22 146.27 o 36 0 0 4.34 19.74 8.57 o 38 0 0 138.85 127.50 14.44 o 40 0 0 116.16 122.60 18.30 o 42 0 0 72.94 90.35 14.39 o 5 1 0 2155.90 2061.58 27.74 o 7 1 0 1102.23 1074.72 19.25 o 9 1 0 350.38 404.85 13.25 o 11 1 0 1522.60 1533.06 30.63 o 13 1 0 557.89 509.77 8.76 o 15 1 0 58.78 75.46 3.31 o 17 1 0 153.77 146.03 4.66 o 19 1 0 2142.68 2154.54 38.65 o 21 1 0 1436.06 1532.22 28.26 o 23 1 0 1003.68 955.33 19.69 o 25 1 0 1241.29 1215.35 26.75 o 27 1 0 152.62 140.75 7.67 o 29 1 0 48.90 63.48 7.99 o 31 1 0 278.06 269.71 11.56 o 33 1 0 366.48 396.59 14.69 o 35 1 0 29.99 26.78 6.62 o 37 1 0 246.71 235.90 13.87 o 39 1 0 51.66 51.04 9.13 o 41 1 0 207.67 216.21 15.75 o 0 2 0 89217.45 93754.20 9324.22 o 2 2 0 18676.56 19655.17 765.43 o 4 2 0 11965.40 12113.87 244.99 o 6 2 0 35989.24 39335.34 1397.86 o 8 2 0 1830.94 1493.99 23.44 o 10 2 0 19440.08 20346.46 574.91 o 12 2 0 362.75 323.08 7.50 o 14 2 0 1006.14 1219.31 20.33 o 16 2 0 24.80 48.83 6.11 o 18 2 0 1411.80 1382.71 24.62 o 20 2 0 0.21 6.47 4.45 o 22 2 0 670.46 648.14 14.39 o 24 2 0 46.22 61.78 5.02 o 26 2 0 583.45 579.15 17.90 o 28 2 0 7.63 8.45 3.75 o 30 2 0 90.83 102.46 8.28 o 32 2 0 266.02 279.08 12.07 o 34 2 0 87.27 98.74 11.43 o 36 2 0 1067.88 1070.96 42.97 o 38 2 0 9.92 23.03 7.34 o 40 2 0 1149.87 1277.82 43.22 o 1 3 0 5479.36 5547.60 150.58 o 3 3 0 145.93 192.38 20.50 o 5 3 0 18884.43 19404.98 630.15 o 7 3 0 4486.38 4525.96 84.66 o 9 3 0 1707.20 1528.94 27.17 o 11 3 0 24.99 73.62 17.70 o 13 3 0 7583.37 7797.51 175.36 o 15 3 0 597.65 699.35 13.58 o 17 3 0 548.15 592.88 12.99 o 19 3 0 51.01 57.57 4.64 o 21 3 0 1489.56 1679.24 33.94 o 23 3 0 994.92 1063.35 23.36 o 25 3 0 1888.48 1795.74 54.44 o 27 3 0 211.78 203.27 9.82 o 29 3 0 0.92 5.98 4.43 o 31 3 0 354.91 369.00 16.04 o 33 3 0 27.88 25.94 6.08 o 35 3 0 349.60 373.32 16.46 o 37 3 0 398.64 386.28 18.44 o 39 3 0 23.61 26.56 7.85 o 0 4 0 3639.31 3650.39 151.29 o 2 4 0 2823.42 2582.27 66.64 o 4 4 0 29.54 11.77 3.26 o 6 4 0 1307.78 1302.67 43.73 o 8 4 0 27641.32 29254.76 1139.64 o 10 4 0 0.61 0.56 2.54 o 12 4 0 3978.82 3971.76 79.90 o 14 4 0 3064.02 3291.73 66.80 o 16 4 0 138.95 208.56 12.11 o 18 4 0 73.92 64.30 5.12 o 20 4 0 256.50 243.97 8.76 o 22 4 0 47.30 55.37 7.29 o 24 4 0 5.64 4.75 3.96 o 26 4 0 172.14 169.91 9.03 o 28 4 0 101.65 104.56 9.54 o 30 4 0 278.54 318.73 13.73 o 32 4 0 53.56 60.10 9.58 o 34 4 0 232.86 254.26 14.47 o 36 4 0 579.18 582.75 25.20 o 38 4 0 203.07 217.07 15.11 o 1 5 0 1663.29 1688.74 47.85 o 3 5 0 1358.07 1304.29 71.32 o 5 5 0 4894.15 4783.45 119.17 o 7 5 0 618.67 639.49 24.36 o 9 5 0 259.39 367.49 35.58 o 11 5 0 1920.57 1848.97 44.70 o 13 5 0 201.81 157.50 10.93 o 15 5 0 1445.98 1356.10 36.48 o 17 5 0 8.67 15.10 4.23 o 19 5 0 0.24 5.23 3.33 o 21 5 0 125.13 131.33 10.69 o 23 5 0 435.15 441.40 14.58 o 25 5 0 0.54 1.37 4.64 o 27 5 0 91.73 105.83 9.27 o 29 5 0 2.10 2.58 4.87 o 31 5 0 165.02 155.12 14.96 o 33 5 0 959.77 928.74 32.76 o 35 5 0 713.16 732.67 31.98 o 37 5 0 0.28 3.20 6.63 o 0 6 0 2237.64 2037.79 102.53 o 2 6 0 4954.74 4775.11 112.16 o 4 6 0 685.51 714.80 22.67 o 6 6 0 1111.52 1178.17 27.20 o 8 6 0 0.35 -4.32 4.77 o 10 6 0 4.28 5.57 4.27 o 12 6 0 97.82 83.78 8.30 o 14 6 0 57.18 57.92 7.40 o 16 6 0 7.37 13.90 5.39 o 18 6 0 236.47 238.75 13.04 o 20 6 0 338.76 287.15 25.36 o 22 6 0 85.20 74.98 7.27 o 24 6 0 166.88 153.08 16.66 o 26 6 0 35.99 33.29 6.74 o 28 6 0 0.00 -1.46 5.10 o 30 6 0 553.49 623.15 31.15 o 32 6 0 400.87 426.67 20.40 o 34 6 0 498.51 494.14 29.79 o 36 6 0 185.78 210.65 21.32 o 1 7 0 96.65 109.32 14.61 o 3 7 0 1455.10 1548.01 44.80 o 5 7 0 1596.79 1602.71 43.88 o 7 7 0 2701.73 2711.03 76.08 o 9 7 0 975.28 956.66 32.46 o 11 7 0 0.14 5.74 5.25 o 13 7 0 43.84 47.66 9.37 o 15 7 0 27.03 26.86 8.37 o 17 7 0 39.93 34.64 7.57 o 19 7 0 179.52 186.22 13.63 o 21 7 0 189.02 228.35 14.79 o 23 7 0 739.21 798.19 35.23 o 25 7 0 3.44 10.06 7.57 o 27 7 0 63.74 72.08 10.88 o 29 7 0 0.81 0.59 8.51 o 31 7 0 18.41 24.98 8.21 o 33 7 0 261.01 238.93 16.97 o 0 8 0 5169.15 4654.06 344.89 o 2 8 0 21.79 13.21 8.89 o 4 8 0 11.81 5.92 5.66 o 6 8 0 311.42 298.44 17.47 o 8 8 0 495.37 457.79 26.44 o 10 8 0 229.65 217.56 14.10 o 12 8 0 61.93 69.32 8.83 o 14 8 0 284.72 271.61 15.76 o 16 8 0 8.74 5.15 6.42 o 18 8 0 120.44 129.66 11.86 o 20 8 0 435.84 399.01 22.45 o 22 8 0 61.36 78.60 11.00 o 24 8 0 6.68 10.13 9.35 o 26 8 0 78.95 101.83 14.33 o 28 8 0 25.06 29.24 9.65 o 30 8 0 24.70 30.99 11.34 o 1 9 0 38.14 31.99 9.94 o 3 9 0 564.82 626.73 28.00 o 5 9 0 15.52 5.40 10.05 o 7 9 0 806.95 799.95 43.54 o 9 9 0 338.76 346.59 20.97 o 11 9 0 80.82 66.13 10.33 o 13 9 0 202.17 231.92 18.87 o 15 9 0 1.08 3.16 6.65 o 17 9 0 201.46 201.31 16.31 o 19 9 0 271.90 268.73 21.46 o 21 9 0 298.32 310.77 22.33 o 23 9 0 61.35 71.62 11.86 o 25 9 0 3.71 -3.01 9.23 o 0 10 0 419.93 424.20 35.30 o 2 10 0 201.02 188.86 24.53 o 4 10 0 175.70 164.19 15.70 o 6 10 0 502.55 490.09 25.44 o 8 10 0 78.83 71.24 12.77 o 10 10 0 0.28 -1.47 7.07 o 12 10 0 102.46 105.85 13.68 o 14 10 0 142.17 129.80 14.87 o 16 10 0 47.65 44.83 14.75 o 18 10 0 43.62 39.38 12.79 o 20 10 0 57.96 113.76 15.30 o 1 11 0 673.11 731.49 32.26 o 3 11 0 27.85 25.91 10.26 o 5 11 0 69.62 75.71 15.28 o 7 11 0 35.14 39.34 12.29 o 9 11 0 71.03 92.14 16.71 o 11 11 0 94.68 108.67 15.16 o -41 1 1 157.86 219.32 19.21 o -39 1 1 78.04 66.87 10.10 o -37 1 1 224.69 244.40 13.74 o -35 1 1 44.70 49.48 8.05 o -33 1 1 1192.08 1271.65 33.69 o -31 1 1 1051.96 1043.36 31.11 o -29 1 1 289.23 301.51 14.24 o -27 1 1 4977.18 4873.87 112.89 o -25 1 1 1224.09 1107.18 26.01 o -23 1 1 10513.12 10453.79 268.49 o -21 1 1 2120.19 2185.45 43.46 o -19 1 1 50.65 91.45 5.24 o -17 1 1 4712.26 4699.71 93.98 o -15 1 1 151.42 176.07 7.45 o -13 1 1 270.50 213.20 11.45 o -11 1 1 568.96 637.36 11.67 o -9 1 1 358.54 369.40 6.04 o -7 1 1 5017.17 4933.07 89.00 o -5 1 1 21989.55 25324.85 739.69 o -3 1 1 99.94 83.16 3.51 o -1 1 1 8245.45 8623.72 143.82 o 1 1 1 36707.98 39937.34 1223.38 o 3 1 1 680.21 624.58 12.85 o 5 1 1 12873.33 13450.67 1134.00 o 7 1 1 119625.85 129975.45 7362.34 o 9 1 1 35953.53 42178.10 1519.95 o 11 1 1 4909.28 4928.23 88.19 o 13 1 1 445.70 565.86 9.33 o 15 1 1 925.61 900.53 19.25 o 17 1 1 11954.01 11360.32 709.87 o 19 1 1 19.63 46.77 2.95 o 21 1 1 3040.06 2815.75 89.63 o 23 1 1 45.75 56.53 4.40 o 25 1 1 39.45 31.48 4.77 o 27 1 1 1125.99 1193.12 27.98 o 29 1 1 882.05 868.99 22.48 o 31 1 1 3379.37 3280.66 91.28 o 33 1 1 594.62 508.26 17.94 o 35 1 1 10.40 22.05 6.62 o 37 1 1 208.99 237.78 13.69 o 39 1 1 109.32 90.51 9.35 o 41 1 1 4.22 -3.22 5.08 o -40 2 1 26.65 24.99 8.48 o -38 2 1 1.01 -1.07 5.89 o -36 2 1 1224.66 1388.19 45.04 o -34 2 1 274.79 268.52 13.70 o -32 2 1 93.07 92.28 9.10 o -30 2 1 39.29 29.49 5.62 o -28 2 1 46.84 61.11 6.34 o -26 2 1 364.38 328.02 12.28 o -24 2 1 30.28 24.68 4.69 o -22 2 1 63.72 65.24 5.98 o -20 2 1 1207.89 1145.11 23.63 o -18 2 1 1368.49 1408.07 25.79 o -16 2 1 368.62 421.90 9.04 o -14 2 1 6587.02 7040.88 151.21 o -12 2 1 1765.36 1805.47 43.26 o -10 2 1 892.47 842.77 12.99 o -8 2 1 8012.13 8078.76 169.17 o -6 2 1 39578.81 43934.04 1631.68 o -4 2 1 26379.59 28743.39 905.73 o -2 2 1 4095.63 4091.11 79.07 o 0 2 1 2375.17 2381.41 34.69 o 2 2 1 2351.79 2285.31 32.19 o 4 2 1 16478.01 18335.16 428.45 o 6 2 1 5086.49 4954.79 83.45 o 8 2 1 1747.73 1696.17 68.42 o 10 2 1 457.18 514.94 14.80 o 12 2 1 2255.58 2172.69 40.44 o 14 2 1 1139.75 1212.27 20.15 o 16 2 1 1138.90 1212.48 45.23 o 18 2 1 741.77 719.01 16.04 o 20 2 1 557.20 557.67 12.48 o 22 2 1 264.15 305.95 9.77 o 24 2 1 97.38 120.46 6.11 o 26 2 1 2001.96 1929.81 43.88 o 28 2 1 624.45 617.97 21.22 o 30 2 1 629.68 648.13 20.76 o 32 2 1 388.62 424.15 15.60 o 34 2 1 56.74 58.04 10.13 o 36 2 1 177.29 199.87 13.09 o 38 2 1 489.98 485.46 20.14 o 40 2 1 171.32 183.55 14.14 o -39 3 1 160.36 144.12 13.70 o -37 3 1 121.89 142.54 13.29 o -35 3 1 475.12 558.37 25.56 o -33 3 1 2199.50 2160.47 59.39 o -31 3 1 320.09 354.12 17.85 o -29 3 1 2318.29 2376.83 59.44 o -27 3 1 6.55 0.79 4.52 o -25 3 1 2783.99 2673.81 63.03 o -23 3 1 769.00 811.97 19.36 o -21 3 1 29.03 35.72 6.00 o -19 3 1 439.26 392.39 10.40 o -17 3 1 1970.23 1853.24 34.77 o -15 3 1 162.24 117.67 6.00 o -13 3 1 113.68 144.49 5.72 o -11 3 1 4841.89 5467.16 113.87 o -9 3 1 382.85 343.21 6.72 o -7 3 1 1587.16 1904.80 35.24 o -5 3 1 18471.68 19815.14 547.37 o -3 3 1 5147.39 5579.99 151.10 o -1 3 1 26958.09 28582.63 1041.88 o 1 3 1 928.81 852.14 14.14 o 3 3 1 1295.03 1268.86 24.22 o 5 3 1 192.70 200.66 7.04 o 7 3 1 351.48 384.29 6.27 o 9 3 1 19096.09 19297.63 483.74 o 11 3 1 111.44 145.30 12.80 o 13 3 1 526.16 473.96 21.01 o 15 3 1 14647.38 14553.81 406.33 o 17 3 1 3878.93 3928.36 77.94 o 19 3 1 1897.38 1944.96 38.63 o 21 3 1 214.89 189.69 8.43 o 23 3 1 499.44 534.46 14.24 o 25 3 1 713.08 688.43 18.22 o 27 3 1 3.16 9.81 4.11 o 29 3 1 1757.22 1691.55 39.75 o 31 3 1 153.03 168.22 10.18 o 33 3 1 252.52 232.32 11.59 o 35 3 1 42.03 51.96 8.11 o 37 3 1 449.64 507.93 19.97 o 39 3 1 57.27 79.62 10.47 o -38 4 1 45.44 41.72 9.31 o -36 4 1 653.59 728.93 31.30 o -34 4 1 193.42 219.92 14.94 o -32 4 1 29.68 19.97 7.52 o -30 4 1 270.89 229.35 13.34 o -28 4 1 1672.10 1621.14 59.92 o -26 4 1 1581.25 1515.30 37.06 o -24 4 1 580.72 616.38 19.06 o -22 4 1 110.13 125.79 8.90 o -20 4 1 7.40 7.13 3.39 o -18 4 1 1201.71 1202.03 26.31 o -16 4 1 15.38 16.54 3.91 o -14 4 1 4666.42 4762.07 102.19 o -12 4 1 62.58 43.24 3.59 o -10 4 1 1218.57 1040.60 15.36 o -8 4 1 319.40 347.28 20.34 o -6 4 1 1953.45 2119.35 59.95 o -4 4 1 2971.71 3483.72 61.79 o -2 4 1 43.01 24.35 5.79 o 0 4 1 565.02 494.82 9.25 o 2 4 1 2359.45 2276.47 42.94 o 4 4 1 208.05 252.03 13.10 o 6 4 1 1561.84 1546.13 31.29 o 8 4 1 491.01 436.21 7.69 o 10 4 1 6522.35 7002.79 147.57 o 12 4 1 2120.55 2019.80 81.14 o 14 4 1 374.86 398.97 7.66 o 16 4 1 667.50 596.13 15.90 o 18 4 1 245.40 224.81 10.25 o 20 4 1 1002.25 1030.16 30.32 o 22 4 1 521.97 572.67 15.88 o 24 4 1 90.70 77.91 6.31 o 26 4 1 173.67 167.04 8.38 o 28 4 1 8.15 9.86 4.96 o 30 4 1 21.69 22.86 6.28 o 32 4 1 83.81 86.71 11.00 o 34 4 1 126.08 134.26 12.16 o 36 4 1 196.32 221.72 17.55 o 38 4 1 152.69 141.72 23.11 o -37 5 1 433.64 422.54 21.65 o -35 5 1 388.48 418.97 22.32 o -33 5 1 183.33 210.18 13.96 o -31 5 1 23.42 15.47 7.00 o -29 5 1 1255.27 1360.23 45.64 o -27 5 1 716.60 705.49 25.87 o -25 5 1 372.17 414.98 18.28 o -23 5 1 919.64 840.41 25.67 o -21 5 1 921.83 836.52 23.55 o -19 5 1 248.80 226.69 12.63 o -17 5 1 1158.79 1088.97 36.66 o -15 5 1 6.97 2.00 2.92 o -13 5 1 745.73 694.27 13.10 o -11 5 1 4415.38 4517.70 137.68 o -9 5 1 1878.55 1870.18 65.87 o -7 5 1 633.25 814.50 29.57 o -5 5 1 6840.24 7142.81 191.79 o -3 5 1 1651.49 1795.32 44.80 o -1 5 1 685.21 712.39 14.49 o 1 5 1 727.58 779.31 15.56 o 3 5 1 68.34 91.70 9.11 o 5 5 1 1.90 1.55 2.97 o 7 5 1 115.45 93.36 5.77 o 9 5 1 8289.35 7878.26 215.28 o 11 5 1 274.82 265.07 10.04 o 13 5 1 163.60 142.38 4.57 o 15 5 1 5889.83 6278.82 140.79 o 17 5 1 183.53 190.97 5.69 o 19 5 1 4076.72 3949.48 84.01 o 21 5 1 964.92 918.09 30.23 o 23 5 1 217.99 199.80 10.62 o 25 5 1 3.62 11.28 5.20 o 27 5 1 57.77 61.16 10.41 o 29 5 1 706.06 717.01 22.15 o 31 5 1 38.23 35.74 8.00 o 33 5 1 0.33 -1.94 4.37 o 35 5 1 113.29 123.66 13.87 o 37 5 1 607.84 666.46 26.61 o -36 6 1 7.71 7.48 7.97 o -34 6 1 38.13 54.31 10.71 o -32 6 1 130.77 139.89 13.85 o -30 6 1 255.19 289.55 21.80 o -28 6 1 950.92 980.63 31.67 o -26 6 1 894.24 838.34 31.77 o -24 6 1 462.76 409.47 37.77 o -22 6 1 57.65 53.16 6.44 o -20 6 1 107.37 89.06 9.45 o -18 6 1 418.36 376.30 60.34 o -16 6 1 1845.06 1810.41 54.25 o -14 6 1 372.49 423.03 15.89 o -12 6 1 1157.41 1212.80 34.62 o -10 6 1 8.28 0.99 4.29 o -8 6 1 215.98 244.43 15.87 o -6 6 1 2924.71 2796.86 68.70 o -4 6 1 164.73 166.87 8.67 o -2 6 1 210.80 266.78 10.25 o 0 6 1 897.20 897.61 22.28 o 2 6 1 3387.87 3229.98 69.52 o 4 6 1 56.90 60.98 20.44 o 6 6 1 56.92 40.30 10.85 o 8 6 1 290.53 329.54 15.83 o 10 6 1 954.78 1014.07 30.57 o 12 6 1 3149.96 3167.66 80.92 o 14 6 1 367.79 371.09 29.99 o 16 6 1 756.77 617.84 82.24 o 18 6 1 189.50 168.63 16.97 o 20 6 1 34.43 34.29 6.59 o 22 6 1 319.38 260.39 42.30 o 24 6 1 30.56 32.81 3.63 o 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