#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217883.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_2217883_Fobs loop_ _publ_author_name 'Mohammat, M. Fazli' 'Shaameri, Zurina' 'Hamzah, A. Sazali' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' _publ_section_title ; tert-Butyl 5-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidin-3-yl carbonate ; _journal_coeditor_code CI2562 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o661 _journal_page_last o662 _journal_volume 64 _journal_year 2008 _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 101.971 _cell_angle_gamma 90.000 _cell_length_a 23.9157 _cell_length_b 6.2788 _cell_length_c 24.1224 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file ci2562Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI2562 New: C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 395.49 _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 2 0 0 19831.83 19918.25 350.28 o 4 0 0 4430.34 3958.41 42.10 o 6 0 0 31668.60 30663.98 292.94 o 8 0 0 1775.60 1622.15 24.04 o 10 0 0 8987.84 8449.91 91.12 o 12 0 0 21.77 27.16 6.49 o 14 0 0 2209.70 2303.21 45.16 o 16 0 0 356.84 401.69 14.15 o 18 0 0 4899.36 4757.53 87.29 o 20 0 0 12.26 24.52 12.11 o 22 0 0 962.23 890.62 39.77 o 24 0 0 0.26 0.25 15.31 o 26 0 0 97.86 149.19 44.78 o 28 0 0 9.52 -1.80 18.89 o 30 0 0 93.25 75.19 37.10 o 32 0 0 134.95 83.30 29.63 o 1 1 0 986.85 988.56 13.00 o 3 1 0 1519.89 1626.30 16.66 o 5 1 0 27903.94 28021.98 217.89 o 7 1 0 13428.55 13327.75 110.95 o 9 1 0 2118.84 2169.86 23.49 o 11 1 0 215.89 251.63 9.27 o 13 1 0 1812.42 1735.80 23.49 o 15 1 0 3917.68 4203.44 46.20 o 17 1 0 30.88 15.48 5.47 o 19 1 0 307.99 327.79 13.96 o 21 1 0 666.16 710.33 66.08 o 23 1 0 1587.96 1570.02 40.86 o 25 1 0 446.16 486.89 31.70 o 27 1 0 363.03 278.50 24.71 o 29 1 0 6.03 15.61 16.67 o 31 1 0 134.85 130.14 23.61 o 0 2 0 4135.22 4261.39 71.44 o 2 2 0 1477.26 1443.56 22.06 o 4 2 0 965.54 1026.43 18.34 o 6 2 0 1273.84 1180.23 13.68 o 8 2 0 354.21 345.70 8.90 o 10 2 0 5101.23 5544.43 61.04 o 12 2 0 397.71 367.15 11.57 o 14 2 0 95.06 101.97 8.66 o 16 2 0 466.81 420.09 16.47 o 18 2 0 215.16 202.78 11.33 o 20 2 0 1268.38 1192.51 27.62 o 22 2 0 227.09 263.16 16.83 o 24 2 0 534.84 503.92 37.77 o 26 2 0 19.24 23.82 10.38 o 28 2 0 70.02 91.29 23.28 o 30 2 0 124.90 114.55 26.67 o 32 2 0 115.94 93.63 33.59 o 1 3 0 1897.14 2146.27 34.81 o 3 3 0 3616.77 3816.81 46.20 o 5 3 0 500.87 535.02 15.92 o 7 3 0 348.33 297.82 12.85 o 9 3 0 56.31 44.50 5.72 o 11 3 0 558.04 645.57 11.67 o 13 3 0 92.50 74.72 8.75 o 15 3 0 2053.70 1951.25 37.08 o 17 3 0 1054.75 1075.05 29.64 o 19 3 0 188.31 155.09 19.01 o 21 3 0 10.28 8.69 11.26 o 23 3 0 133.97 139.84 19.28 o 25 3 0 148.98 155.25 24.68 o 27 3 0 95.11 88.44 21.92 o 29 3 0 92.54 65.17 23.80 o 0 4 0 3000.08 3430.60 85.49 o 2 4 0 3301.68 3676.63 58.96 o 4 4 0 346.70 377.57 14.93 o 6 4 0 170.79 249.11 14.31 o 8 4 0 412.83 372.39 29.51 o 10 4 0 199.33 177.82 10.33 o 12 4 0 28.43 19.78 10.01 o 14 4 0 1404.89 1577.36 55.22 o 16 4 0 414.18 480.53 33.90 o 18 4 0 3088.79 2439.51 381.93 o 20 4 0 46.86 40.61 14.11 o 22 4 0 1.64 10.48 12.03 o 24 4 0 366.53 392.59 28.32 o 26 4 0 61.81 75.04 20.76 o 28 4 0 1.01 22.27 19.54 o 1 5 0 1983.07 2001.49 56.87 o 3 5 0 27.11 19.32 7.16 o 5 5 0 71.46 88.74 15.19 o 7 5 0 629.87 545.40 27.25 o 9 5 0 310.43 262.53 31.08 o 11 5 0 610.39 604.66 28.60 o 13 5 0 264.32 261.90 23.49 o 15 5 0 16.45 30.58 13.48 o 17 5 0 89.37 79.94 19.23 o 19 5 0 219.68 187.46 27.07 o 21 5 0 569.49 579.05 65.11 o 23 5 0 153.83 167.11 49.26 o 25 5 0 3.28 -8.27 22.68 o 27 5 0 99.21 181.55 53.52 o 0 6 0 194.53 288.90 56.71 o 2 6 0 337.17 379.94 42.68 o 4 6 0 2497.04 2523.82 173.34 o 6 6 0 15.12 17.92 14.43 o 8 6 0 233.11 295.36 34.97 o 10 6 0 120.66 87.16 24.92 o 12 6 0 7.36 16.98 11.45 o 14 6 0 0.00 4.17 12.02 o 16 6 0 115.50 87.54 20.39 o 18 6 0 60.99 27.25 17.37 o 20 6 0 64.90 67.41 36.57 o 22 6 0 29.97 38.27 25.18 o 24 6 0 300.64 333.07 57.40 o 1 7 0 0.28 -3.89 18.46 o 3 7 0 23.32 20.84 15.93 o 5 7 0 206.18 214.06 29.22 o 7 7 0 164.68 235.76 34.36 o 9 7 0 357.39 285.02 39.21 o 11 7 0 21.04 25.82 16.56 o 13 7 0 205.74 162.02 39.34 o 15 7 0 204.69 227.79 34.90 o 17 7 0 62.66 37.75 21.71 o 19 7 0 245.07 307.68 40.22 o 2 8 0 32.20 49.26 23.42 o 4 8 0 235.38 365.68 44.09 o 6 8 0 88.28 108.79 53.90 o 8 8 0 37.10 32.08 30.71 o 10 8 0 3.63 -27.83 26.91 o 12 8 0 131.51 182.11 40.45 o -31 1 1 1.53 -1.73 16.36 o -29 1 1 10.19 4.84 18.86 o -27 1 1 449.90 447.77 35.13 o -25 1 1 105.27 102.89 16.13 o -23 1 1 120.57 151.00 15.77 o -21 1 1 1357.59 1302.48 35.21 o -19 1 1 0.00 9.74 6.09 o -17 1 1 1117.25 1162.36 26.08 o -15 1 1 15.24 6.72 4.30 o -13 1 1 1934.81 1835.31 24.16 o -11 1 1 13.32 17.65 3.87 o -9 1 1 154.05 197.99 7.67 o -7 1 1 6920.60 7201.50 63.60 o -5 1 1 2420.36 2329.37 24.35 o -3 1 1 32503.58 32371.69 273.04 o -1 1 1 4912.11 4830.63 49.90 o 1 1 1 7188.24 6865.19 64.21 o 3 1 1 25188.14 24890.25 191.88 o 5 1 1 7654.74 7271.52 55.09 o 7 1 1 4872.91 4869.41 43.20 o 9 1 1 322.55 274.42 10.71 o 11 1 1 109.37 107.21 7.94 o 13 1 1 4604.66 4555.43 45.50 o 15 1 1 3341.14 3521.03 39.72 o 17 1 1 68.51 79.08 7.72 o 19 1 1 497.08 449.48 16.29 o 21 1 1 83.65 62.59 11.68 o 23 1 1 343.91 307.20 32.15 o 25 1 1 10.55 5.55 10.78 o 27 1 1 43.72 54.03 15.69 o 29 1 1 5.03 0.36 15.10 o 31 1 1 34.91 13.73 18.26 o -32 2 1 177.93 194.45 39.03 o -30 2 1 54.85 74.62 24.15 o -28 2 1 37.96 53.93 20.80 o -26 2 1 208.19 282.21 22.04 o -24 2 1 50.10 31.15 10.43 o -22 2 1 0.25 0.26 7.78 o -20 2 1 714.38 742.49 22.62 o -18 2 1 4972.96 4881.78 61.76 o -16 2 1 2822.10 2545.61 56.25 o -14 2 1 369.45 340.17 12.43 o -12 2 1 197.60 217.09 10.78 o -10 2 1 771.31 816.61 23.19 o -8 2 1 8985.20 9153.77 74.96 o -6 2 1 506.34 593.31 9.62 o -4 2 1 96.25 50.98 5.48 o -2 2 1 757.75 816.51 19.44 o 0 2 1 2807.89 2949.04 38.02 o 2 2 1 881.86 966.42 18.48 o 4 2 1 5505.36 5393.10 53.97 o 6 2 1 4109.01 3911.22 35.06 o 8 2 1 1441.26 1428.67 18.43 o 10 2 1 1730.17 1701.40 30.93 o 12 2 1 1236.42 1201.26 21.39 o 14 2 1 961.99 927.93 25.26 o 16 2 1 549.05 502.96 16.46 o 18 2 1 1552.46 1508.97 28.80 o 20 2 1 343.57 329.71 15.90 o 22 2 1 169.83 163.16 20.52 o 24 2 1 141.97 128.21 18.78 o 26 2 1 5.37 17.38 10.65 o 28 2 1 35.47 11.57 18.36 o 30 2 1 283.86 284.63 35.68 o -31 3 1 4.03 40.51 22.30 o -29 3 1 32.39 2.09 24.70 o -27 3 1 56.52 47.24 19.42 o -25 3 1 79.11 106.04 21.48 o -23 3 1 230.79 176.03 21.33 o -21 3 1 1417.64 1473.25 45.77 o -19 3 1 1370.14 1160.34 35.17 o -17 3 1 625.87 688.05 24.17 o -15 3 1 195.99 214.14 20.13 o -13 3 1 1067.66 998.68 22.01 o -11 3 1 3122.54 3498.82 33.62 o -9 3 1 7685.93 7809.16 72.86 o -7 3 1 2546.75 2590.15 39.47 o -5 3 1 4300.65 4762.51 59.72 o -3 3 1 706.59 743.76 15.82 o -1 3 1 439.55 332.45 14.42 o 1 3 1 3926.48 4539.03 62.20 o 3 3 1 2408.25 2448.48 35.19 o 5 3 1 3725.51 4148.32 53.44 o 7 3 1 5731.60 5990.75 63.79 o 9 3 1 108.95 88.92 6.46 o 11 3 1 798.36 740.27 12.62 o 13 3 1 116.16 105.14 9.82 o 15 3 1 1229.17 1317.44 28.37 o 17 3 1 926.80 970.26 38.60 o 19 3 1 378.37 374.29 25.31 o 21 3 1 0.71 4.04 12.07 o 23 3 1 39.98 41.92 14.91 o 25 3 1 247.50 194.35 24.76 o 27 3 1 87.99 100.75 34.82 o 29 3 1 30.65 42.09 41.74 o -28 4 1 84.16 103.04 25.40 o -26 4 1 61.41 40.74 19.10 o -24 4 1 31.66 -4.07 13.30 o -22 4 1 47.97 27.16 15.87 o -20 4 1 773.32 750.36 46.92 o -18 4 1 1188.00 973.49 76.97 o -16 4 1 19.29 36.13 20.41 o -14 4 1 178.43 265.26 36.36 o -12 4 1 656.19 711.74 27.27 o -10 4 1 330.15 356.96 12.71 o -8 4 1 260.70 174.19 13.06 o -6 4 1 1720.12 1522.42 32.58 o -4 4 1 484.56 452.09 13.35 o -2 4 1 1681.13 1776.27 37.31 o 0 4 1 1678.45 1798.74 37.58 o 2 4 1 1851.49 2048.12 43.06 o 4 4 1 71.71 98.86 10.09 o 6 4 1 1461.95 1601.56 35.83 o 8 4 1 3857.21 4127.48 71.64 o 10 4 1 5185.37 5113.17 66.51 o 12 4 1 3043.07 3051.81 68.35 o 14 4 1 0.94 -5.63 9.02 o 16 4 1 5447.66 5312.30 165.96 o 18 4 1 1065.22 882.52 111.57 o 20 4 1 21.40 21.05 10.61 o 22 4 1 454.90 512.56 29.09 o 24 4 1 2.91 9.89 13.21 o 26 4 1 25.42 19.14 19.99 o 28 4 1 77.20 106.82 26.57 o -27 5 1 182.05 326.21 52.00 o -25 5 1 3.83 -19.66 23.27 o -23 5 1 203.49 211.76 50.18 o -21 5 1 26.25 27.18 18.40 o -19 5 1 1.45 20.61 14.91 o -17 5 1 31.03 37.20 15.85 o -15 5 1 1726.69 1518.30 111.05 o -13 5 1 271.60 265.71 29.91 o -11 5 1 468.90 443.67 24.35 o -9 5 1 28.38 22.90 13.07 o -7 5 1 120.05 91.49 15.93 o -5 5 1 1199.27 1328.94 40.19 o -3 5 1 148.52 127.81 11.25 o -1 5 1 1.02 2.08 10.63 o 1 5 1 12.21 5.03 10.17 o 3 5 1 98.45 103.79 16.78 o 5 5 1 50.23 37.60 10.30 o 7 5 1 307.99 377.64 24.93 o 9 5 1 640.44 625.36 48.59 o 11 5 1 83.29 42.81 11.26 o 13 5 1 3.36 12.68 11.24 o 15 5 1 73.36 108.09 19.01 o 17 5 1 172.94 140.39 43.07 o 19 5 1 255.02 276.32 32.78 o 21 5 1 0.20 2.19 15.12 o 23 5 1 57.78 78.04 28.41 o 25 5 1 39.21 28.93 26.72 o -24 6 1 0.22 8.24 22.73 o -22 6 1 22.81 32.61 22.93 o -20 6 1 44.02 47.90 24.61 o -18 6 1 98.22 91.26 30.90 o -16 6 1 159.81 208.51 26.46 o -14 6 1 17.27 12.89 12.36 o -12 6 1 14.86 23.79 17.19 o -10 6 1 68.64 16.41 17.83 o -8 6 1 112.46 92.44 23.16 o -6 6 1 923.35 921.88 43.12 o -4 6 1 1558.62 1558.72 63.41 o -2 6 1 672.03 625.89 52.94 o 0 6 1 1388.31 1461.81 95.79 o 2 6 1 27.74 9.43 18.21 o 4 6 1 1561.91 1644.42 61.99 o 6 6 1 1838.91 1793.73 108.72 o 8 6 1 53.95 43.19 36.87 o 10 6 1 9.52 2.69 9.63 o 12 6 1 1.32 14.77 11.91 o 14 6 1 1.27 3.36 11.97 o 16 6 1 330.56 311.51 54.39 o 18 6 1 109.20 128.89 38.85 o 20 6 1 27.40 19.56 20.06 o 22 6 1 2.29 2.28 21.23 o -19 7 1 5.38 -11.04 22.96 o -17 7 1 68.69 43.20 21.94 o -15 7 1 1.49 14.36 15.54 o -13 7 1 80.09 43.56 16.38 o -11 7 1 93.60 122.77 33.32 o -9 7 1 409.17 403.52 44.47 o -7 7 1 481.00 522.26 45.23 o -5 7 1 17.99 -4.69 15.33 o -3 7 1 52.82 47.98 15.62 o -1 7 1 300.55 328.90 45.57 o 1 7 1 25.00 20.75 20.31 o 3 7 1 166.31 163.86 50.10 o 5 7 1 191.54 200.93 29.30 o 7 7 1 112.47 130.99 28.43 o 9 7 1 0.91 -11.56 18.08 o 11 7 1 627.47 644.20 48.07 o 13 7 1 257.93 301.62 27.87 o 15 7 1 23.70 32.24 18.48 o 17 7 1 6.07 8.79 17.96 o 19 7 1 127.50 91.49 26.70 o -14 8 1 164.80 139.57 35.12 o -12 8 1 180.48 216.18 62.42 o -10 8 1 0.05 0.30 29.95 o -8 8 1 41.78 30.71 28.59 o -6 8 1 4.11 9.12 25.39 o -4 8 1 226.14 294.22 40.60 o -2 8 1 72.12 98.53 26.46 o 2 8 1 1.37 6.99 20.07 o 4 8 1 65.57 48.51 38.70 o 6 8 1 200.47 252.11 43.41 o 8 8 1 78.61 62.19 34.82 o 10 8 1 11.21 57.63 35.28 o 12 8 1 80.77 157.88 48.81 o -32 0 2 204.02 242.46 38.08 o -30 0 2 6.26 36.82 22.07 o -28 0 2 130.10 80.29 35.81 o -26 0 2 1758.49 1700.41 101.95 o -24 0 2 22.19 9.36 15.44 o -22 0 2 505.50 418.35 34.34 o -20 0 2 1458.05 1537.01 58.92 o -18 0 2 1204.46 1267.80 28.51 o -16 0 2 823.93 902.21 21.25 o -14 0 2 69.58 70.54 7.07 o -12 0 2 3276.39 3155.83 42.02 o -10 0 2 857.45 841.18 18.86 o -8 0 2 7515.24 7585.99 80.91 o -6 0 2 14517.95 14771.11 170.03 o -4 0 2 5354.99 5883.69 71.21 o -2 0 2 1169.58 709.00 129.93 o 0 0 2 36768.00 35208.30 503.95 o 2 0 2 1202.23 1356.45 20.00 o 4 0 2 156414.03 144095.13 3024.79 o 6 0 2 57612.17 58545.99 595.27 o 8 0 2 3624.90 3390.78 39.01 o 10 0 2 6.22 4.13 3.42 o 12 0 2 130.91 128.00 8.16 o 14 0 2 463.78 476.05 14.58 o 16 0 2 4511.28 4713.94 59.26 o 18 0 2 45.09 48.05 11.83 o 20 0 2 599.73 574.09 32.18 o 22 0 2 961.53 964.57 42.12 o 24 0 2 3072.26 3006.06 95.75 o 26 0 2 78.54 95.99 25.16 o 28 0 2 922.60 1013.18 58.73 o 30 0 2 74.43 75.15 27.69 o 32 0 2 8.26 27.41 26.00 o -33 1 2 155.84 200.14 27.67 o -31 1 2 307.16 320.38 30.66 o -29 1 2 53.99 31.77 16.84 o -27 1 2 540.35 620.85 36.46 o -25 1 2 14.52 20.47 12.30 o -23 1 2 110.29 104.87 14.15 o -21 1 2 8.69 7.34 9.08 o -19 1 2 59.97 40.60 7.14 o -17 1 2 1599.19 1556.83 26.94 o -15 1 2 692.42 592.27 17.01 o -13 1 2 66.76 59.54 5.61 o -11 1 2 1649.29 1675.56 25.98 o -9 1 2 13202.78 13471.94 103.01 o -7 1 2 12.31 8.31 2.39 o -5 1 2 2266.44 2341.92 24.46 o -3 1 2 59235.10 58968.44 471.71 o -1 1 2 3817.40 3778.74 37.62 o 1 1 2 39633.88 39172.70 337.86 o 3 1 2 8901.21 9084.72 73.82 o 5 1 2 22171.41 22053.57 150.76 o 7 1 2 4039.65 4189.37 33.83 o 9 1 2 11263.41 11419.15 94.73 o 11 1 2 3542.03 3722.07 39.19 o 13 1 2 5034.02 4853.71 48.09 o 15 1 2 6.07 16.41 4.81 o 17 1 2 729.26 664.06 16.80 o 19 1 2 1293.42 1465.24 29.89 o 21 1 2 49.10 43.48 10.62 o 23 1 2 2012.36 2097.20 48.89 o 25 1 2 25.05 28.97 12.71 o 27 1 2 76.36 62.86 21.20 o 29 1 2 12.58 4.50 16.10 o 31 1 2 11.74 -4.55 16.56 o -32 2 2 32.51 39.55 35.58 o -30 2 2 6.31 6.39 22.80 o -28 2 2 1.56 9.52 17.45 o -26 2 2 234.30 211.04 18.87 o -24 2 2 2019.98 1952.08 46.43 o -22 2 2 311.90 295.48 19.31 o -20 2 2 26.23 23.01 8.31 o -18 2 2 37.26 32.62 7.07 o -16 2 2 51.70 49.52 8.65 o -14 2 2 1548.90 1625.41 25.68 o -12 2 2 602.56 632.31 18.02 o -10 2 2 10655.67 11504.50 98.65 o -8 2 2 1628.83 1570.99 18.51 o -6 2 2 11872.77 11634.49 90.91 o -4 2 2 21.46 23.50 4.68 o -2 2 2 1903.49 1933.71 28.17 o 0 2 2 2949.29 2762.92 36.17 o 2 2 2 3.11 13.01 4.16 o 4 2 2 468.37 509.29 12.36 o 6 2 2 3570.89 3692.59 36.78 o 8 2 2 878.98 893.62 13.08 o 10 2 2 96.53 133.08 8.20 o 12 2 2 176.46 189.47 9.68 o 14 2 2 200.53 177.54 10.70 o 16 2 2 902.68 916.72 18.14 o 18 2 2 222.33 212.29 12.26 o 20 2 2 5821.69 5593.58 81.89 o 22 2 2 10.89 12.91 9.60 o 24 2 2 5.23 17.91 10.29 o 26 2 2 21.29 28.33 11.65 o 28 2 2 7.29 3.47 28.16 o 30 2 2 70.31 40.80 22.20 o -31 3 2 14.61 31.47 37.63 o -29 3 2 313.15 377.26 51.42 o -27 3 2 208.20 282.47 31.46 o -25 3 2 505.02 488.77 35.62 o -23 3 2 109.72 84.29 21.99 o -21 3 2 0.89 3.64 10.93 o -19 3 2 10.62 21.15 10.79 o -17 3 2 407.46 437.43 19.19 o -15 3 2 31.22 28.30 8.38 o -13 3 2 966.03 1015.54 20.00 o -11 3 2 223.35 212.37 7.31 o -9 3 2 827.13 831.72 15.00 o -7 3 2 82.93 104.50 8.75 o -5 3 2 18474.58 20099.63 198.23 o -3 3 2 135.82 149.28 6.87 o -1 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