#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:46:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181193 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/72/2227276.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227276_Fobs loop_ _publ_author_name 'Bellovi\rac-(3aR,6aR)-(E)-Methyl 2-(3a-methylperhydrofuro[3,2-b]furan-2-ylidene)acetate ; _journal_coeditor_code BV2142 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2381 _journal_volume 66 _journal_year 2010 _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 101.510 _cell_angle_gamma 90.000 _cell_length_a 12.1590 _cell_length_b 5.8100 _cell_length_c 28.5090 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file bv2142Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AAN IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.24 _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 4 0 0 616.16 677.53 6.27 o 6 0 0 171.22 190.32 3.87 o 8 0 0 24.71 21.51 1.32 o 10 0 0 1654.68 1825.76 8.04 o 12 0 0 8.46 8.79 2.53 o 14 0 0 0.01 -2.16 3.18 o 1 1 0 13948.20 13440.01 63.87 o 2 1 0 315.00 296.02 1.38 o 3 1 0 612.85 576.04 3.94 o 4 1 0 371.02 377.27 2.51 o 5 1 0 55.02 65.18 1.23 o 6 1 0 68.43 75.85 1.41 o 7 1 0 158.16 157.95 1.99 o 8 1 0 643.22 618.45 2.07 o 9 1 0 291.52 314.23 1.78 o 10 1 0 82.26 85.55 1.88 o 11 1 0 582.22 611.30 9.73 o 12 1 0 312.79 315.82 6.60 o 13 1 0 19.98 19.97 2.06 o 14 1 0 14.99 14.73 2.16 o 0 2 0 0.56 0.79 0.60 o 1 2 0 345.98 335.52 1.22 o 2 2 0 61.21 44.01 0.70 o 3 2 0 393.01 356.65 2.04 o 4 2 0 173.60 182.67 1.38 o 5 2 0 1194.76 1312.19 4.07 o 6 2 0 196.55 213.02 1.22 o 7 2 0 353.11 350.48 1.88 o 8 2 0 11.41 24.68 1.11 o 9 2 0 1190.86 1200.52 6.74 o 10 2 0 1051.65 1070.65 6.10 o 11 2 0 20.23 25.47 1.44 o 12 2 0 36.10 32.28 1.68 o 13 2 0 53.30 35.78 2.22 o 14 2 0 4.31 3.47 2.30 o 1 3 0 1005.51 1091.74 2.17 o 2 3 0 1011.98 1032.58 3.14 o 3 3 0 1244.66 1325.35 3.84 o 4 3 0 8.71 5.86 0.55 o 5 3 0 29.06 33.91 0.81 o 6 3 0 1861.61 1970.73 7.92 o 7 3 0 838.77 849.62 4.26 o 8 3 0 42.10 37.01 1.45 o 9 3 0 453.29 496.73 3.95 o 10 3 0 7.35 3.49 1.44 o 11 3 0 517.81 511.34 3.97 o 12 3 0 15.65 9.98 1.71 o 13 3 0 20.25 8.54 2.47 o 0 4 0 1290.15 1405.87 3.74 o 1 4 0 1.71 -0.60 0.60 o 2 4 0 21.03 13.49 0.66 o 3 4 0 290.77 268.69 1.29 o 4 4 0 381.37 338.44 1.50 o 5 4 0 194.25 180.71 1.57 o 6 4 0 12.72 8.97 1.05 o 7 4 0 848.23 876.43 5.50 o 8 4 0 131.42 128.48 1.92 o 9 4 0 84.40 87.92 1.88 o 10 4 0 635.04 694.80 5.00 o 11 4 0 49.18 41.87 2.08 o 12 4 0 36.19 31.65 2.42 o 1 5 0 1289.09 1317.30 3.31 o 2 5 0 85.15 51.49 1.21 o 3 5 0 546.55 582.78 3.94 o 4 5 0 982.29 1039.99 3.70 o 5 5 0 86.25 84.18 1.71 o 6 5 0 69.96 60.27 1.58 o 7 5 0 83.52 79.82 1.74 o 8 5 0 21.49 18.07 1.76 o 9 5 0 8.38 7.36 1.66 o 10 5 0 67.83 69.05 2.63 o 0 6 0 606.81 638.02 7.18 o 1 6 0 157.63 163.84 2.17 o 2 6 0 244.37 233.20 2.97 o 3 6 0 61.07 43.95 2.19 o 4 6 0 54.91 45.22 2.28 o 5 6 0 57.78 61.48 2.49 o 6 6 0 73.10 84.47 2.50 o 7 6 0 189.77 204.27 3.24 o 8 6 0 147.53 161.80 3.54 o 1 7 0 15.49 10.43 2.00 o 2 7 0 4.88 -1.08 2.13 o 3 7 0 5.05 5.56 2.49 o -13 0 1 30.03 28.29 3.29 o -11 0 1 268.11 243.65 3.11 o -9 0 1 4208.11 4508.30 43.36 o -7 0 1 4539.29 4973.50 17.73 o -5 0 1 3959.84 3982.80 22.92 o -3 0 1 9022.86 9242.99 52.91 o 3 0 1 6793.03 6834.90 37.35 o 5 0 1 1984.69 2210.65 10.68 o 7 0 1 22.88 16.97 1.40 o 9 0 1 17.39 22.83 2.01 o 11 0 1 2.63 1.44 2.68 o 13 0 1 60.82 55.69 3.47 o -14 1 1 23.31 16.39 2.19 o -13 1 1 5.35 1.13 2.19 o -12 1 1 102.81 90.27 3.45 o -11 1 1 152.80 141.96 3.33 o -10 1 1 33.95 33.81 1.69 o -9 1 1 45.17 43.65 1.60 o -8 1 1 603.02 659.85 3.62 o -7 1 1 480.64 514.54 3.14 o -6 1 1 317.19 297.00 2.01 o -5 1 1 1402.79 1597.84 10.80 o -4 1 1 150.29 135.25 1.53 o -3 1 1 581.12 619.66 2.47 o -2 1 1 15891.94 15214.18 80.60 o -1 1 1 42.15 41.70 1.30 o 0 1 1 1.56 3.31 1.95 o 1 1 1 2169.44 2195.90 7.70 o 2 1 1 2302.57 2072.94 7.35 o 3 1 1 764.48 777.49 2.91 o 4 1 1 3698.63 3817.16 18.55 o 5 1 1 25.01 27.41 0.88 o 6 1 1 1095.92 1262.21 5.11 o 7 1 1 644.09 683.22 3.07 o 8 1 1 0.16 -0.83 0.83 o 9 1 1 18.41 23.06 1.40 o 10 1 1 18.35 16.74 1.65 o 11 1 1 1622.66 1627.83 8.28 o 12 1 1 95.47 92.46 3.16 o 13 1 1 82.24 88.97 2.40 o 14 1 1 340.18 383.36 5.39 o -14 2 1 197.81 212.82 5.27 o -13 2 1 7.70 9.36 2.04 o -12 2 1 147.92 155.52 2.60 o -11 2 1 33.29 19.69 1.28 o -10 2 1 1.70 0.94 1.08 o -9 2 1 205.07 188.27 1.58 o -8 2 1 175.65 178.76 1.49 o -7 2 1 80.82 73.87 1.02 o -6 2 1 285.41 258.37 1.66 o -5 2 1 916.44 932.18 4.92 o -4 2 1 2727.51 2889.40 6.98 o -3 2 1 383.23 403.72 1.78 o -2 2 1 718.10 776.67 1.90 o -1 2 1 1123.55 1063.18 2.79 o 0 2 1 697.49 610.36 2.16 o 1 2 1 55.16 58.09 0.74 o 2 2 1 92.13 97.82 0.94 o 3 2 1 759.09 760.49 3.66 o 4 2 1 1.97 -0.79 0.79 o 5 2 1 3084.33 3146.36 12.66 o 6 2 1 189.12 188.96 1.43 o 7 2 1 1549.26 1691.61 5.78 o 8 2 1 2254.63 2301.66 10.02 o 9 2 1 170.08 152.47 2.53 o 10 2 1 58.07 56.66 2.03 o 11 2 1 2.77 0.35 1.32 o 12 2 1 2.16 0.19 1.43 o 13 2 1 1.49 0.77 1.97 o 14 2 1 0.45 -1.36 2.12 o -13 3 1 153.09 144.61 4.18 o -12 3 1 0.00 -1.63 1.63 o -11 3 1 46.48 37.06 1.99 o -10 3 1 431.42 414.30 2.61 o -9 3 1 544.49 549.12 3.43 o -8 3 1 7.44 9.33 1.14 o -7 3 1 892.21 922.05 3.90 o -6 3 1 696.70 704.38 3.39 o -5 3 1 73.40 75.04 1.08 o -4 3 1 42.80 47.29 0.70 o -3 3 1 908.48 1002.11 2.42 o -2 3 1 924.04 1011.33 2.48 o -1 3 1 48.22 52.81 0.67 o 0 3 1 5120.67 5070.27 6.47 o 1 3 1 63.09 64.92 0.75 o 2 3 1 3450.38 3773.41 8.70 o 3 3 1 343.60 302.56 1.26 o 4 3 1 231.42 213.01 1.54 o 5 3 1 98.80 100.71 1.20 o 6 3 1 171.78 184.37 1.55 o 7 3 1 31.23 25.96 1.41 o 8 3 1 171.02 165.77 1.71 o 9 3 1 0.59 0.77 1.26 o 10 3 1 67.48 57.17 1.68 o 11 3 1 9.68 4.21 1.56 o 12 3 1 22.10 14.43 1.77 o 13 3 1 72.67 72.00 2.83 o -12 4 1 37.52 28.73 2.37 o -11 4 1 46.51 37.24 2.06 o -10 4 1 20.85 18.62 1.48 o -9 4 1 162.53 150.57 2.83 o -8 4 1 94.09 100.48 1.85 o -7 4 1 1.20 1.68 1.25 o -6 4 1 769.79 767.65 4.45 o -5 4 1 57.57 51.39 0.85 o -4 4 1 252.75 258.23 1.36 o -3 4 1 340.94 359.81 1.44 o -2 4 1 282.27 267.76 1.12 o -1 4 1 897.00 864.02 1.79 o 0 4 1 125.33 119.77 0.85 o 1 4 1 0.74 -0.62 0.62 o 2 4 1 26.79 17.30 0.70 o 3 4 1 3.50 0.89 0.57 o 4 4 1 580.78 579.15 1.93 o 5 4 1 4.58 4.49 0.83 o 6 4 1 30.50 23.24 1.21 o 7 4 1 72.73 58.95 1.59 o 8 4 1 307.30 280.01 2.29 o 9 4 1 28.77 32.79 1.38 o 10 4 1 42.26 33.14 1.65 o 11 4 1 2.34 1.97 1.63 o 12 4 1 34.55 27.86 2.38 o -10 5 1 6.50 2.94 2.26 o -9 5 1 24.16 21.85 1.55 o -8 5 1 479.88 508.98 3.45 o -7 5 1 21.00 17.78 1.48 o -6 5 1 206.07 207.21 2.06 o -5 5 1 1317.97 1365.89 5.63 o -4 5 1 17.36 17.84 1.22 o -3 5 1 93.31 82.86 1.51 o -2 5 1 368.68 372.40 2.20 o -1 5 1 843.53 865.87 3.11 o 0 5 1 962.93 1009.53 3.09 o 1 5 1 39.12 38.18 1.04 o 2 5 1 94.28 91.16 1.40 o 3 5 1 93.48 90.01 1.69 o 4 5 1 487.29 507.22 3.40 o 5 5 1 638.45 688.19 3.03 o 6 5 1 21.83 12.97 1.34 o 7 5 1 0.17 -0.45 1.35 o 8 5 1 25.74 25.67 1.76 o 9 5 1 44.45 43.01 1.89 o 10 5 1 11.79 14.54 2.08 o -8 6 1 164.85 194.55 3.23 o -7 6 1 363.19 391.45 3.91 o -6 6 1 45.97 51.69 2.31 o -5 6 1 15.37 17.60 2.17 o -4 6 1 4.38 2.21 1.91 o -3 6 1 0.79 -1.97 1.97 o -2 6 1 893.14 1001.45 5.98 o -1 6 1 95.67 76.54 1.98 o 0 6 1 42.40 40.22 1.68 o 1 6 1 206.27 198.54 2.16 o 2 6 1 20.46 14.37 2.04 o 3 6 1 2.57 -1.94 1.94 o 4 6 1 291.40 339.56 4.73 o 5 6 1 172.99 152.97 2.92 o 6 6 1 0.36 3.07 2.01 o 7 6 1 194.31 209.03 3.29 o 8 6 1 24.36 23.99 2.46 o -4 7 1 26.78 27.02 2.67 o -3 7 1 0.77 -1.72 2.21 o -2 7 1 0.96 -1.65 2.15 o -1 7 1 3.27 2.67 1.89 o 0 7 1 97.92 83.03 2.22 o 1 7 1 248.22 258.73 3.08 o 2 7 1 3.41 -1.06 2.16 o 3 7 1 0.65 -1.04 2.68 o -14 0 2 175.73 201.56 5.25 o -12 0 2 785.11 752.95 5.05 o -10 0 2 111.25 117.34 2.18 o -8 0 2 1001.62 990.37 7.61 o -6 0 2 4.16 2.01 1.05 o -4 0 2 6896.80 7004.86 31.46 o 2 0 2 30687.51 32176.08 592.07 o 4 0 2 290.72 346.17 5.16 o 6 0 2 1060.53 1401.96 12.54 o 8 0 2 560.75 613.78 4.84 o 10 0 2 348.97 352.34 4.61 o 12 0 2 700.30 696.98 13.24 o 14 0 2 99.82 81.05 4.01 o -14 1 2 0.57 -0.36 2.11 o -13 1 2 0.91 -2.07 2.13 o -12 1 2 22.00 15.22 1.82 o -11 1 2 155.81 137.19 3.00 o -10 1 2 967.32 970.53 3.89 o -9 1 2 227.10 213.73 2.51 o -8 1 2 525.61 522.25 2.93 o -7 1 2 1105.27 1203.81 3.31 o -6 1 2 3092.10 3143.25 11.67 o -5 1 2 148.89 131.19 1.43 o -4 1 2 28.84 36.67 0.75 o -3 1 2 49.95 53.27 0.90 o -2 1 2 537.61 485.50 1.95 o -1 1 2 1952.81 1815.34 10.39 o 0 1 2 139.23 123.20 0.91 o 1 1 2 3014.54 2786.97 7.66 o 2 1 2 13630.75 13142.48 41.92 o 3 1 2 130.03 147.11 1.28 o 4 1 2 0.17 0.48 0.74 o 5 1 2 71.00 87.68 0.96 o 6 1 2 1204.09 1095.13 4.32 o 7 1 2 184.12 190.18 1.60 o 8 1 2 57.08 56.12 1.53 o 9 1 2 104.56 90.80 1.56 o 10 1 2 841.39 863.33 6.65 o 11 1 2 498.29 519.47 6.85 o 12 1 2 475.12 530.70 6.14 o 13 1 2 78.73 80.68 2.76 o 14 1 2 108.27 116.64 3.77 o -14 2 2 60.78 60.02 2.60 o -13 2 2 138.01 156.70 3.37 o -12 2 2 564.46 557.36 4.54 o -11 2 2 10.67 10.59 1.35 o -10 2 2 881.62 934.61 3.07 o -9 2 2 165.99 184.88 1.70 o -8 2 2 658.66 657.82 2.06 o -7 2 2 389.94 400.85 2.83 o -6 2 2 10.18 8.15 0.99 o -5 2 2 589.22 599.84 3.50 o -4 2 2 500.48 535.41 2.32 o -3 2 2 155.52 178.53 1.33 o -2 2 2 512.49 497.82 1.68 o -1 2 2 3594.50 3493.84 7.17 o 0 2 2 4.18 -0.09 0.61 o 1 2 2 4114.71 3951.13 7.85 o 2 2 2 4084.06 3887.04 11.02 o 3 2 2 267.48 254.19 1.02 o 4 2 2 4033.00 4180.19 19.15 o 5 2 2 1.91 0.90 0.51 o 6 2 2 34.05 19.13 0.72 o 7 2 2 261.72 223.55 1.64 o 8 2 2 19.61 19.86 1.10 o 9 2 2 181.87 181.76 2.00 o 10 2 2 99.00 78.37 1.44 o 11 2 2 149.47 132.73 2.04 o 12 2 2 39.54 36.48 1.68 o 13 2 2 49.85 58.43 2.11 o 14 2 2 57.40 59.46 2.46 o -13 3 2 92.36 83.12 2.90 o -12 3 2 1.01 -0.27 2.22 o -11 3 2 18.53 14.68 1.78 o -10 3 2 260.28 285.24 3.31 o -9 3 2 3741.68 3828.49 16.78 o -8 3 2 8.67 7.57 1.09 o -7 3 2 271.55 289.21 2.11 o -6 3 2 0.07 -0.10 0.75 o -5 3 2 754.19 747.16 3.30 o -4 3 2 126.63 118.30 0.92 o -3 3 2 201.48 144.23 1.20 o -2 3 2 16.99 9.61 0.65 o -1 3 2 149.65 147.76 0.76 o 0 3 2 7.23 15.16 0.62 o 1 3 2 18.71 30.03 0.67 o 2 3 2 705.74 690.23 2.00 o 3 3 2 144.74 157.46 0.93 o 4 3 2 657.44 679.85 2.99 o 5 3 2 131.58 147.21 0.99 o 6 3 2 10.69 5.05 0.67 o 7 3 2 323.22 360.04 2.55 o 8 3 2 619.78 631.67 3.28 o 9 3 2 116.63 128.02 2.12 o 10 3 2 43.68 33.43 1.70 o 11 3 2 15.97 12.22 1.58 o 12 3 2 6.35 4.68 1.67 o 13 3 2 0.20 -1.80 2.33 o -12 4 2 1.41 -2.36 2.36 o -11 4 2 1.31 -1.87 1.87 o -10 4 2 48.73 49.10 2.11 o -9 4 2 194.32 164.22 2.93 o -8 4 2 12.79 12.41 1.14 o -7 4 2 497.82 482.18 2.79 o -6 4 2 206.75 200.70 1.69 o -5 4 2 189.00 174.12 1.40 o -4 4 2 150.22 111.84 1.10 o -3 4 2 19.38 22.36 0.79 o -2 4 2 82.36 70.43 0.82 o -1 4 2 228.11 228.98 1.09 o 0 4 2 82.06 83.02 0.80 o 1 4 2 510.40 496.45 1.48 o 2 4 2 195.85 197.35 1.08 o 3 4 2 0.86 -0.54 0.54 o 4 4 2 370.86 332.85 1.99 o 5 4 2 363.89 366.76 1.79 o 6 4 2 539.33 581.69 4.16 o 7 4 2 151.22 145.72 2.13 o 8 4 2 59.73 43.51 1.32 o 9 4 2 66.22 51.79 1.48 o 10 4 2 0.55 -0.46 1.60 o 11 4 2 19.94 12.42 1.73 o 12 4 2 139.38 157.36 3.46 o -10 5 2 0.25 -2.11 2.11 o -9 5 2 4.36 2.90 1.44 o -8 5 2 1.54 1.57 1.58 o -7 5 2 14.42 7.88 1.54 o -6 5 2 1.18 -1.38 1.38 o -5 5 2 167.85 175.91 1.67 o -4 5 2 355.81 331.60 2.03 o -3 5 2 137.26 116.64 1.56 o -2 5 2 1038.24 1076.59 4.70 o -1 5 2 377.84 394.91 2.13 o 0 5 2 1114.55 1214.87 3.65 o 1 5 2 10.80 2.49 0.98 o 2 5 2 437.10 462.07 3.12 o 3 5 2 125.08 122.79 1.73 o 4 5 2 83.43 91.90 1.57 o 5 5 2 270.79 315.60 2.87 o 6 5 2 159.33 145.25 1.92 o 7 5 2 15.91 16.10 1.66 o 8 5 2 1.39 2.79 1.83 o 9 5 2 14.23 10.69 1.74 o 10 5 2 56.48 53.78 2.39 o -8 6 2 8.44 11.04 2.25 o -7 6 2 2.85 6.09 1.91 o -6 6 2 157.55 175.85 2.86 o -5 6 2 53.73 62.36 2.31 o -4 6 2 133.30 140.25 2.57 o -3 6 2 109.30 117.00 2.53 o -2 6 2 243.79 262.17 3.21 o -1 6 2 65.68 67.91 1.93 o 0 6 2 146.14 134.70 1.84 o 1 6 2 68.03 60.29 1.74 o 2 6 2 40.60 35.47 2.14 o 3 6 2 5.60 0.96 2.18 o 4 6 2 143.04 130.56 2.83 o 5 6 2 14.97 8.72 2.21 o 6 6 2 394.94 464.46 4.31 o 7 6 2 2.92 5.38 2.35 o 8 6 2 2.12 2.14 2.22 o -4 7 2 2.65 3.46 2.38 o -3 7 2 0.08 -0.78 2.22 o -2 7 2 17.20 14.69 2.14 o -1 7 2 123.94 133.27 2.46 o 0 7 2 131.48 130.34 2.52 o 1 7 2 5.83 4.37 1.98 o 2 7 2 16.35 14.18 2.60 o 3 7 2 25.10 25.36 2.88 o -15 0 3 17.43 6.84 3.52 o -13 0 3 374.55 381.69 5.46 o -11 0 3 6.36 2.56 1.25 o -9 0 3 123.25 132.83 2.26 o -7 0 3 5783.32 6289.47 20.89 o -5 0 3 5196.22 5431.13 10.93 o -3 0 3 21.29 26.03 1.63 o 3 0 3 665.80 578.09 5.25 o 5 0 3 3201.38 3249.20 16.58 o 7 0 3 2765.51 2883.17 19.06 o 9 0 3 4418.76 4412.26 30.52 o 11 0 3 81.84 86.73 4.85 o 13 0 3 249.91 276.24 5.89 o -14 1 3 35.07 31.86 2.67 o -13 1 3 57.84 39.71 2.50 o -12 1 3 17.32 10.82 1.78 o -11 1 3 115.26 112.93 3.62 o -10 1 3 612.82 600.73 3.75 o -9 1 3 190.86 219.30 1.78 o -8 1 3 693.50 698.24 2.77 o -7 1 3 1031.87 1114.94 3.02 o -6 1 3 0.07 -0.30 1.20 o -5 1 3 158.70 169.04 2.49 o -4 1 3 384.22 360.40 2.89 o -3 1 3 1145.08 1118.91 7.12 o -2 1 3 165.28 112.44 1.08 o -1 1 3 36573.61 36399.50 149.49 o 0 1 3 113.36 111.38 1.25 o 1 1 3 2257.41 2073.37 6.25 o 2 1 3 15.74 3.57 0.57 o 3 1 3 469.28 504.08 2.35 o 4 1 3 1166.33 1216.72 4.90 o 5 1 3 0.01 0.38 0.58 o 6 1 3 726.65 746.76 3.90 o 7 1 3 796.28 778.44 3.61 o 8 1 3 226.61 170.72 1.64 o 9 1 3 32.41 25.62 1.05 o 10 1 3 1169.56 1197.39 4.49 o 11 1 3 28.84 16.93 1.61 o 12 1 3 11.20 2.20 1.66 o 13 1 3 12.96 8.41 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