#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237670.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_2237670_Fobs loop_ _publ_author_name 'Hao, Xiao-Dong' 'Xie, Cheng' 'Hao, Yun-Peng' 'Chang, Jun' 'Sun, Xun' _publ_section_title ; (3R,4S)-1-(4-Methoxyphenyl)-2-oxo-4-(3-vinylphenyl)azetidin-3-yl acetate ; _journal_coeditor_code MW2104 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o601 _journal_volume 69 _journal_year 2013 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.309 _cell_angle_gamma 90.000 _cell_length_a 20.7448 _cell_length_b 6.3930 _cell_length_c 15.7434 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8422 _[local]_cod_data_source_file mw2104Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu_dm11603_0m in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.33 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -7 0 139.15 126.58 7.20 o 3 -7 0 51.82 55.02 2.49 o 5 -7 0 75.91 71.35 4.89 o 7 -7 0 109.59 109.44 3.40 o 0 -6 0 212.41 202.43 5.65 o 2 -6 0 264.66 261.79 6.07 o 4 -6 0 1650.98 1776.98 29.69 o 6 -6 0 167.70 162.05 4.65 o 8 -6 0 91.05 99.85 4.31 o 10 -6 0 37.81 39.88 2.79 o 12 -6 0 34.35 32.16 3.34 o 1 -5 0 741.36 737.64 18.92 o 3 -5 0 2797.50 2678.42 95.83 o 5 -5 0 344.18 337.01 6.53 o 7 -5 0 130.88 136.25 3.90 o 9 -5 0 42.10 49.22 2.64 o 11 -5 0 37.92 34.95 2.98 o 13 -5 0 182.13 184.02 6.52 o 15 -5 0 311.66 316.01 8.53 o 0 -4 0 825.90 800.98 22.89 o 2 -4 0 151.43 145.57 6.36 o 4 -4 0 1588.21 1391.39 28.22 o 6 -4 0 412.52 362.95 7.98 o 8 -4 0 13.41 17.28 1.83 o 10 -4 0 301.53 285.66 5.95 o 12 -4 0 184.79 167.20 4.28 o 14 -4 0 220.81 218.27 6.03 o 16 -4 0 128.26 128.09 3.58 o 1 -3 0 3.44 3.14 0.98 o 3 -3 0 157.63 176.58 5.50 o 5 -3 0 134.24 151.91 10.93 o 7 -3 0 284.56 213.26 6.66 o 9 -3 0 95.45 87.94 3.18 o 11 -3 0 17.85 18.96 1.79 o 13 -3 0 378.55 366.66 6.79 o 15 -3 0 132.75 146.28 4.52 o 17 -3 0 145.71 132.55 4.39 o 0 -2 0 2342.75 2113.62 112.69 o 2 -2 0 1130.86 1132.59 32.30 o 4 -2 0 2279.14 2239.48 57.21 o 6 -2 0 706.88 745.79 21.17 o 8 -2 0 1083.26 1079.47 24.02 o 10 -2 0 1267.86 1228.44 24.00 o 12 -2 0 173.10 210.29 5.79 o 14 -2 0 321.34 312.36 6.40 o 16 -2 0 493.52 513.33 9.12 o 18 -2 0 27.93 26.98 1.70 o 1 -1 0 14697.69 13562.63 451.46 o 3 -1 0 2076.86 2173.44 44.31 o 5 -1 0 1639.80 1580.97 69.72 o 7 -1 0 1745.61 1806.01 38.01 o 9 -1 0 710.02 786.83 14.28 o 11 -1 0 294.75 317.53 9.27 o 13 -1 0 166.89 183.90 8.88 o 15 -1 0 221.16 222.92 9.25 o 17 -1 0 757.09 777.74 13.86 o 19 -1 0 188.03 193.67 4.87 o 2 0 0 3787.21 3772.12 125.03 o 4 0 0 268.56 243.93 9.71 o 6 0 0 145.70 113.40 3.02 o 8 0 0 81.12 102.39 4.63 o 10 0 0 2.38 1.65 1.05 o 12 0 0 9.70 3.34 2.32 o 14 0 0 37.08 34.96 2.83 o 16 0 0 418.66 397.11 10.07 o 18 0 0 1002.99 988.20 24.24 o 20 0 0 103.55 112.40 3.95 o 1 1 0 14646.84 14174.92 457.69 o 3 1 0 2082.86 2170.74 62.65 o 5 1 0 1646.09 1647.55 41.29 o 13 1 0 163.00 169.93 12.86 o 15 1 0 222.95 221.94 6.66 o 17 1 0 758.03 786.48 27.79 o 19 1 0 188.26 202.93 5.30 o 2 2 0 1138.77 1133.28 38.59 o 4 2 0 2289.55 2110.66 73.58 o 12 2 0 173.22 190.38 8.75 o 14 2 0 315.96 316.44 11.83 o 16 2 0 488.37 516.60 16.47 o 18 2 0 28.11 33.96 4.12 o 13 3 0 381.63 366.61 14.66 o 15 3 0 130.64 144.07 7.20 o 17 3 0 144.75 130.95 5.66 o 14 4 0 223.02 209.42 9.78 o 16 4 0 128.02 124.01 5.92 o 13 5 0 183.42 163.63 8.49 o 15 5 0 314.39 315.93 11.06 o 12 6 0 33.67 33.96 3.34 o -7 -7 1 59.60 54.28 2.33 o -5 -7 1 250.97 257.88 7.97 o -3 -7 1 31.01 33.33 1.62 o 1 -7 1 226.19 226.97 9.13 o 3 -7 1 224.07 224.56 5.76 o 5 -7 1 194.44 173.40 5.92 o 7 -7 1 192.66 187.04 6.17 o -12 -6 1 248.22 258.89 9.78 o -10 -6 1 168.31 157.60 6.03 o -8 -6 1 282.88 276.03 6.51 o -6 -6 1 190.09 176.66 4.88 o -4 -6 1 124.22 132.70 4.90 o -2 -6 1 73.47 71.91 1.94 o 0 -6 1 173.34 172.05 3.30 o 2 -6 1 908.86 905.50 16.11 o 4 -6 1 1331.60 1396.90 23.84 o 6 -6 1 285.15 257.91 6.20 o 8 -6 1 6.70 6.21 1.24 o 10 -6 1 252.97 271.34 7.03 o -15 -5 1 35.36 30.14 2.66 o -13 -5 1 355.86 380.30 10.87 o -11 -5 1 71.42 87.90 4.04 o -9 -5 1 298.60 313.87 6.61 o -7 -5 1 958.26 998.25 15.95 o -5 -5 1 28.08 36.23 2.46 o -3 -5 1 711.01 684.50 17.13 o -1 -5 1 240.91 222.61 16.59 o 1 -5 1 186.26 194.29 9.00 o 3 -5 1 212.18 169.25 4.30 o 5 -5 1 908.72 880.54 13.08 o 7 -5 1 771.42 762.67 12.79 o 9 -5 1 337.52 333.80 5.52 o 11 -5 1 212.97 238.41 5.26 o 13 -5 1 22.42 19.89 1.66 o -18 -4 1 44.11 43.48 2.32 o -16 -4 1 21.25 24.86 1.88 o -14 -4 1 1180.43 1198.97 20.93 o -12 -4 1 112.88 105.08 3.68 o -10 -4 1 38.47 37.07 1.85 o -8 -4 1 1278.52 1257.64 25.57 o -6 -4 1 141.62 120.66 6.95 o -4 -4 1 82.67 70.24 5.15 o -2 -4 1 675.30 634.30 20.55 o 0 -4 1 194.48 212.03 17.49 o 2 -4 1 123.07 136.53 5.53 o 4 -4 1 2146.27 2152.08 42.61 o 6 -4 1 117.97 115.54 8.14 o 8 -4 1 297.29 260.89 5.79 o 10 -4 1 23.15 24.73 2.71 o 12 -4 1 407.48 371.09 7.38 o 14 -4 1 346.12 360.43 8.61 o 16 -4 1 139.11 130.21 3.76 o -19 -3 1 66.37 74.81 2.89 o -17 -3 1 366.43 364.03 9.12 o -15 -3 1 85.81 90.77 3.12 o -13 -3 1 1041.69 1007.92 15.50 o -11 -3 1 50.54 54.69 2.92 o -9 -3 1 358.45 336.76 7.71 o -7 -3 1 770.12 746.81 33.70 o -5 -3 1 3618.36 3606.37 93.29 o -3 -3 1 4412.92 4424.35 94.15 o -1 -3 1 1509.44 1540.49 34.02 o 1 -3 1 1113.23 1204.62 27.14 o 3 -3 1 202.32 210.82 12.35 o 5 -3 1 246.55 231.38 6.93 o 7 -3 1 350.28 336.74 11.96 o 9 -3 1 677.43 760.82 21.92 o 11 -3 1 209.97 217.47 8.93 o 13 -3 1 95.99 96.35 3.75 o 15 -3 1 702.52 673.40 19.19 o 17 -3 1 48.05 51.32 2.83 o -20 -2 1 13.63 12.09 2.06 o -18 -2 1 223.56 214.69 4.20 o -16 -2 1 581.33 572.37 9.11 o -14 -2 1 479.89 445.55 7.47 o -12 -2 1 36.43 36.53 4.37 o -10 -2 1 748.50 680.90 14.56 o -8 -2 1 2057.87 2176.55 41.57 o -6 -2 1 3038.16 3067.91 79.66 o -4 -2 1 8069.71 8019.78 307.24 o -2 -2 1 240.06 247.05 6.82 o 0 -2 1 1584.47 1616.54 27.74 o 2 -2 1 469.52 537.34 12.47 o 4 -2 1 1473.78 1504.48 39.01 o 6 -2 1 400.65 426.40 13.37 o 8 -2 1 1977.90 2015.91 42.91 o 10 -2 1 896.87 912.45 18.77 o 12 -2 1 132.30 139.84 4.67 o 14 -2 1 147.79 138.35 3.80 o 16 -2 1 199.41 204.59 4.53 o 18 -2 1 375.01 385.71 8.50 o -19 -1 1 1110.07 1148.80 20.89 o -17 -1 1 106.55 116.36 5.38 o -15 -1 1 78.35 80.20 5.64 o -13 -1 1 626.22 624.77 17.24 o -11 -1 1 2188.98 2291.05 51.11 o -9 -1 1 298.02 354.35 7.11 o -7 -1 1 493.79 475.65 12.29 o -5 -1 1 3260.04 3330.94 121.77 o -3 -1 1 3315.57 3250.57 74.60 o -1 -1 1 1716.69 1627.67 45.15 o 1 -1 1 10429.74 9617.99 172.31 o 3 -1 1 11135.13 10934.07 400.57 o 5 -1 1 6220.34 6141.12 125.60 o 7 -1 1 769.01 811.48 22.74 o 9 -1 1 52.90 54.02 2.59 o 11 -1 1 654.31 628.50 16.98 o 13 -1 1 36.96 35.13 2.52 o 15 -1 1 371.02 380.54 8.12 o 17 -1 1 34.82 31.20 2.40 o 19 -1 1 564.71 590.18 17.75 o -20 0 1 420.52 447.25 19.68 o -18 0 1 1012.45 1040.08 22.39 o -16 0 1 85.84 90.60 4.30 o -14 0 1 280.29 238.49 13.12 o -12 0 1 758.07 870.87 33.96 o -10 0 1 193.84 195.08 6.12 o -8 0 1 892.28 1024.20 20.35 o -6 0 1 1888.51 1909.07 36.15 o -4 0 1 2091.16 2126.63 51.60 o -2 0 1 180.57 170.40 4.19 o 0 0 1 5685.52 5267.64 111.27 o 2 0 1 856.41 778.45 29.84 o 4 0 1 5486.23 5578.20 266.15 o 6 0 1 486.74 483.06 10.06 o 8 0 1 19.62 15.95 2.06 o 10 0 1 14.74 36.28 4.37 o 12 0 1 28.68 23.71 2.05 o 14 0 1 181.40 167.26 6.38 o 16 0 1 108.40 101.16 6.38 o 18 0 1 19.62 23.91 2.60 o -19 1 1 1096.86 1151.50 39.55 o -17 1 1 108.63 120.50 5.86 o -15 1 1 78.79 78.88 4.33 o -13 1 1 621.49 576.03 25.98 o -11 1 1 2181.24 2394.17 83.61 o -7 1 1 494.21 475.00 12.61 o -5 1 1 3239.16 3384.46 75.06 o -3 1 1 3334.79 3025.26 87.22 o 1 1 1 10419.37 10083.78 323.13 o 3 1 1 11133.00 10438.35 174.88 o 5 1 1 6197.33 6209.65 130.44 o 13 1 1 36.03 34.08 2.46 o 15 1 1 376.33 388.87 7.73 o 17 1 1 35.80 29.47 3.99 o 19 1 1 561.29 602.27 20.32 o -20 2 1 13.21 11.96 1.54 o -18 2 1 227.78 228.72 8.06 o -16 2 1 581.99 587.61 18.52 o -14 2 1 473.98 460.55 12.70 o -12 2 1 36.54 39.62 5.92 o -6 2 1 3042.07 3088.81 117.83 o -4 2 1 8065.00 7903.66 264.48 o -2 2 1 237.62 249.55 8.75 o 0 2 1 1581.16 1677.67 55.57 o 2 2 1 472.27 513.52 19.04 o 4 2 1 1473.60 1377.69 49.91 o 6 2 1 397.39 425.53 16.47 o 12 2 1 131.54 130.44 6.95 o 14 2 1 146.66 140.21 6.95 o 16 2 1 197.11 200.57 4.83 o 18 2 1 381.64 415.49 14.92 o -19 3 1 67.06 72.55 5.15 o -17 3 1 367.54 389.51 12.86 o -15 3 1 87.40 88.82 4.32 o -13 3 1 1041.19 997.70 31.90 o 13 3 1 96.57 90.05 5.92 o 15 3 1 701.82 651.16 20.84 o 17 3 1 48.41 50.43 2.83 o -16 4 1 22.55 19.66 3.99 o -14 4 1 1183.10 1189.88 36.79 o 14 4 1 343.95 360.94 9.37 o 16 4 1 136.68 128.89 5.40 o -15 5 1 35.94 35.76 3.60 o -13 5 1 355.45 357.35 14.15 o 13 5 1 22.42 16.47 2.83 o -12 6 1 245.32 267.56 10.29 o -9 -7 2 233.48 220.96 5.38 o -7 -7 2 161.87 172.54 4.64 o -5 -7 2 24.32 27.22 2.11 o -3 -7 2 142.51 163.92 12.86 o -1 -7 2 207.37 219.40 6.70 o 1 -7 2 94.09 111.85 4.24 o 3 -7 2 130.10 139.20 4.09 o 5 -7 2 217.30 215.08 6.69 o -12 -6 2 144.31 144.26 11.45 o -10 -6 2 71.75 70.44 3.46 o -8 -6 2 77.49 80.97 4.75 o -6 -6 2 147.62 148.24 5.23 o -4 -6 2 291.24 300.86 6.83 o -2 -6 2 490.70 484.54 7.11 o 0 -6 2 255.12 263.91 4.80 o 2 -6 2 14.28 17.06 1.85 o 4 -6 2 365.12 364.34 9.15 o 6 -6 2 354.02 339.85 8.97 o 8 -6 2 105.65 86.12 3.03 o 10 -6 2 200.69 214.26 5.60 o -15 -5 2 84.50 78.02 4.13 o -13 -5 2 386.24 409.08 11.68 o -11 -5 2 74.05 70.47 5.51 o -9 -5 2 18.43 16.80 1.67 o -7 -5 2 404.60 401.97 7.66 o -5 -5 2 185.91 214.10 5.90 o -3 -5 2 931.56 902.07 17.82 o -1 -5 2 18.99 12.06 1.93 o 1 -5 2 168.65 158.71 5.22 o 3 -5 2 72.02 69.12 2.55 o 5 -5 2 331.98 337.51 5.59 o 7 -5 2 239.34 238.42 5.03 o 9 -5 2 288.10 265.81 5.37 o 11 -5 2 201.07 206.71 4.76 o 13 -5 2 17.92 18.47 2.83 o -18 -4 2 39.32 39.58 2.70 o -16 -4 2 146.44 154.58 4.31 o -14 -4 2 2028.28 2016.37 33.49 o -12 -4 2 886.88 867.21 15.80 o -10 -4 2 374.75 356.76 8.87 o -8 -4 2 580.72 516.04 14.26 o -6 -4 2 445.72 451.77 17.49 o -4 -4 2 1085.66 1085.95 36.28 o -2 -4 2 680.45 623.12 17.16 o 0 -4 2 363.35 359.84 10.80 o 2 -4 2 22.94 19.86 2.03 o 4 -4 2 1738.03 1723.13 29.43 o 6 -4 2 53.99 66.97 3.45 o 8 -4 2 815.84 757.69 19.30 o 10 -4 2 142.39 124.92 5.55 o 12 -4 2 111.94 106.20 3.56 o 14 -4 2 856.76 819.44 14.67 o -19 -3 2 18.46 18.18 1.79 o -17 -3 2 202.38 209.60 6.11 o -15 -3 2 429.44 424.02 8.29 o -13 -3 2 439.42 433.33 8.25 o -9 -3 2 78.79 85.21 3.31 o -7 -3 2 1103.77 1106.02 24.70 o -5 -3 2 12.26 37.74 3.60 o -3 -3 2 173.06 194.25 5.87 o -1 -3 2 1129.70 1182.42 26.74 o 1 -3 2 1662.44 1798.86 47.84 o 3 -3 2 525.44 581.85 13.96 o 5 -3 2 1243.76 1349.69 43.23 o 7 -3 2 1387.35 1420.17 37.38 o 9 -3 2 24.98 26.11 1.91 o 11 -3 2 268.14 217.08 18.65 o 13 -3 2 90.80 82.82 3.44 o 15 -3 2 178.50 194.35 5.81 o 17 -3 2 10.62 10.60 2.83 o -20 -2 2 1.51 1.05 0.77 o -18 -2 2 191.72 194.67 4.02 o -16 -2 2 759.96 772.65 10.61 o -14 -2 2 123.05 124.60 7.13 o -12 -2 2 21.00 20.61 2.32 o -10 -2 2 2140.12 2139.87 65.46 o -8 -2 2 723.65 760.58 18.84 o -6 -2 2 1007.80 1049.89 18.02 o -4 -2 2 2309.68 2187.76 45.42 o -2 -2 2 3384.19 3303.89 90.20 o 0 -2 2 277.77 267.29 9.10 o 2 -2 2 4599.99 4595.47 122.20 o 4 -2 2 447.14 536.97 15.75 o 6 -2 2 3300.43 3380.92 69.81 o 8 -2 2 2369.17 2301.89 57.93 o 10 -2 2 665.00 640.36 11.86 o 12 -2 2 275.89 278.82 5.95 o 14 -2 2 8.95 7.63 1.34 o 16 -2 2 86.36 83.81 2.89 o 18 -2 2 91.19 81.56 4.12 o -21 -1 2 1.32 0.82 0.99 o -19 -1 2 118.63 119.33 4.79 o -17 -1 2 259.34 258.46 7.69 o -15 -1 2 1285.99 1257.91 41.48 o -13 -1 2 604.48 632.98 29.97 o -11 -1 2 721.73 785.31 14.51 o -9 -1 2 82.36 77.84 2.76 o -7 -1 2 194.52 214.41 4.39 o -5 -1 2 8082.97 7725.55 127.56 o -3 -1 2 8958.61 8373.66 162.22 o -1 -1 2 1426.09 1367.26 44.85 o 1 -1 2 25986.33 25432.66 664.91 o 3 -1 2 1812.30 1663.82 42.66 o 5 -1 2 5180.27 5314.62 134.14 o 7 -1 2 318.08 265.22 23.54 o 9 -1 2 267.39 262.07 6.74 o 11 -1 2 992.81 976.20 41.42 o 13 -1 2 35.85 37.84 2.64 o 15 -1 2 29.42 27.62 2.49 o 17 -1 2 408.98 434.58 10.99 o -20 0 2 529.75 560.10 14.97 o -18 0 2 188.14 207.31 5.45 o -16 0 2 11.36 11.36 1.85 o -14 0 2 220.47 229.49 12.61 o -12 0 2 10.23 22.13 3.86 o -10 0 2 1298.00 1240.86 24.66 o -8 0 2 1202.49 1322.28 25.81 o -6 0 2 7034.23 7163.88 177.88 o -4 0 2 3416.28 3326.74 95.45 o -2 0 2 5523.33 5043.05 190.90 o 0 0 2 1264.43 1162.24 33.69 o 2 0 2 11312.22 10989.63 276.68 o 4 0 2 2512.94 2582.08 88.37 o 6 0 2 4122.19 4042.23 73.50 o 8 0 2 965.19 1002.24 23.36 o 10 0 2 683.13 692.32 27.79 o 12 0 2 79.41 86.37 3.00 o 14 0 2 1006.06 1047.13 22.05 o 16 0 2 114.79 119.82 3.73 o 18 0 2 2.14 2.40 2.83 o -21 1 2 1.37 -0.32 2.57 o -19 1 2 118.53 123.21 4.48 o -17 1 2 261.37 255.73 12.09 o -15 1 2 1284.95 1246.00 42.44 o -13 1 2 603.85 646.52 27.01 o -11 1 2 729.83 824.04 31.39 o -9 1 2 83.00 83.87 5.92 o -7 1 2 189.48 200.36 6.04 o -5 1 2 8111.85 7847.56 171.40 o -1 1 2 1443.14 1375.63 45.79 o 1 1 2 26027.19 24402.28 1166.47 o 3 1 2 1823.11 1590.42 49.91 o 5 1 2 5161.29 5147.24 175.97 o 11 1 2 992.14 958.60 28.81 o 13 1 2 38.03 37.45 2.48 o 15 1 2 29.26 30.44 2.75 o 17 1 2 408.53 440.96 15.95 o -20 2 2 1.37 2.70 1.27 o -18 2 2 190.48 196.00 9.26 o -16 2 2 758.27 787.45 17.45 o -14 2 2 125.35 118.60 4.67 o -12 2 2 20.99 25.98 4.63 o -6 2 2 987.36 1077.71 42.45 o 0 2 2 277.63 262.42 10.55 o 2 2 2 4617.19 4395.49 151.28 o 4 2 2 449.71 513.00 19.81 o 6 2 2 3299.62 3367.69 114.49 o 12 2 2 274.90 267.05 10.81 o 14 2 2 9.79 10.65 1.71 o 16 2 2 85.83 80.78 6.17 o 18 2 2 91.05 92.02 3.44 o -19 3 2 18.47 16.25 2.44 o -17 3 2 202.74 203.06 6.26 o -15 3 2 431.60 434.69 11.26 o -13 3 2 438.10 430.64 12.92 o -1 3 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