#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180924 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200477.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_2200477_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Hunt, Ian R.' 'Keay, Brian A.' _publ_section_title ; 2-(1-Naphthyl)cyclohexyl 2-methylfuran-3-carboxylate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o804 _journal_page_last o805 _journal_volume 57 _journal_year 2001 _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 122.380 _cell_angle_gamma 90.000 _cell_length_a 21.7740 _cell_length_b 10.6940 _cell_length_c 18.4300 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8388 _cod_data_source_file cv6047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C22 H22 O3 (Ian Hunt - 3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.69 _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 4 0 0 24227.26 22507.89 344.44 o 6 0 0 89.40 113.98 10.80 o 8 0 0 69.99 -10.08 25.17 o 10 0 0 2419.13 2492.86 60.49 o 12 0 0 2759.87 2932.17 71.54 o 14 0 0 102.93 101.80 19.62 o 16 0 0 54.67 23.50 42.57 o 18 0 0 70.66 40.83 47.55 o 20 0 0 165.45 91.83 56.09 o 3 1 0 5652.14 5420.06 87.94 o 5 1 0 8846.07 8674.51 140.00 o 7 1 0 6606.11 7401.54 125.09 o 9 1 0 26286.00 28812.05 449.32 o 11 1 0 171.71 124.22 16.16 o 13 1 0 143.36 122.52 18.42 o 15 1 0 126.75 168.93 21.13 o 17 1 0 412.73 350.68 28.68 o 19 1 0 0.05 -5.34 49.50 o 21 1 0 0.09 1.22 57.11 o 0 2 0 2123.39 1843.05 35.29 o 2 2 0 2189.05 2170.32 41.52 o 4 2 0 1.58 17.13 18.98 o 6 2 0 3046.75 3168.31 61.83 o 8 2 0 2717.84 3157.87 65.78 o 10 2 0 11.85 -12.22 28.30 o 12 2 0 1573.15 1801.25 56.32 o 14 2 0 31.38 67.31 38.17 o 16 2 0 16.12 47.27 43.98 o 18 2 0 265.29 234.43 25.54 o 20 2 0 14.54 -55.11 55.11 o 1 3 0 671.53 635.45 24.36 o 3 3 0 26.71 11.87 19.53 o 5 3 0 1003.44 957.62 31.69 o 7 3 0 802.17 848.77 32.99 o 9 3 0 477.14 537.59 33.97 o 11 3 0 198.40 206.40 19.77 o 13 3 0 36.94 81.01 18.88 o 15 3 0 7.06 16.79 43.10 o 17 3 0 75.69 11.93 48.04 o 19 3 0 7.57 39.70 51.16 o 21 3 0 24.71 59.54 57.68 o 0 4 0 121.45 121.52 12.25 o 2 4 0 828.02 728.10 28.08 o 4 4 0 24.16 43.65 10.62 o 6 4 0 1.85 -1.87 23.62 o 8 4 0 472.72 487.24 33.37 o 10 4 0 56.56 45.30 31.79 o 12 4 0 215.32 210.88 20.24 o 14 4 0 104.80 71.62 43.99 o 16 4 0 332.80 300.13 25.77 o 18 4 0 31.53 41.88 50.04 o 20 4 0 24.78 21.11 55.97 o 1 5 0 2610.66 2598.93 57.87 o 3 5 0 695.24 713.59 33.00 o 5 5 0 1334.05 1459.84 44.57 o 7 5 0 305.77 304.70 23.14 o 9 5 0 75.86 104.70 16.71 o 11 5 0 99.19 63.56 20.00 o 13 5 0 894.80 806.20 56.66 o 15 5 0 549.43 611.03 41.60 o 17 5 0 36.08 63.16 52.39 o 19 5 0 17.49 -8.56 55.93 o 0 6 0 2578.62 2449.71 60.22 o 2 6 0 119.94 83.84 14.92 o 4 6 0 852.89 811.48 38.76 o 6 6 0 2084.17 2027.48 59.82 o 8 6 0 90.50 105.02 17.91 o 10 6 0 1098.72 1110.22 53.85 o 12 6 0 565.11 602.48 53.90 o 14 6 0 4.44 85.61 49.34 o 16 6 0 692.22 717.58 62.80 o 18 6 0 3.01 -12.11 52.90 o 1 7 0 1472.36 1475.94 51.40 o 3 7 0 1057.47 1103.37 48.24 o 5 7 0 1.47 33.70 34.73 o 7 7 0 148.64 178.75 19.43 o 9 7 0 298.16 310.27 31.10 o 11 7 0 942.63 965.22 60.38 o 13 7 0 408.67 488.65 39.95 o 15 7 0 4.29 67.41 52.65 o 17 7 0 43.46 107.60 55.75 o 0 8 0 1587.16 1652.38 59.85 o 2 8 0 23.10 -12.55 38.06 o 4 8 0 1346.08 1264.22 57.67 o 6 8 0 36.87 13.47 39.81 o 8 8 0 25.61 78.54 41.55 o 10 8 0 109.92 145.94 24.38 o 12 8 0 34.92 5.82 51.91 o 14 8 0 3.20 53.73 52.25 o 16 8 0 43.97 0.18 55.65 o 1 9 0 109.49 94.04 21.26 o 3 9 0 5.91 5.91 43.97 o 5 9 0 166.00 133.52 22.67 o 7 9 0 61.59 28.35 44.56 o 9 9 0 0.51 -38.91 48.58 o 11 9 0 27.25 48.54 53.71 o 13 9 0 32.70 21.83 56.28 o 15 9 0 28.41 56.87 56.27 o 0 10 0 346.92 359.74 35.29 o 2 10 0 43.15 -12.32 47.12 o 4 10 0 65.74 38.86 46.29 o 6 10 0 104.35 119.28 24.22 o 8 10 0 112.98 115.28 25.49 o 10 10 0 22.47 -7.13 54.30 o 12 10 0 584.25 580.45 50.72 o 1 11 0 84.79 57.68 53.47 o 3 11 0 253.49 309.54 27.94 o 5 11 0 224.93 225.25 27.86 o 7 11 0 18.12 -49.36 54.31 o 9 11 0 10.50 80.40 54.55 o 11 11 0 201.02 96.85 65.39 o 0 12 0 135.41 205.65 28.58 o 2 12 0 127.14 89.64 57.94 o 4 12 0 138.05 91.78 59.91 o 6 12 0 84.69 154.46 28.86 o -21 1 1 181.04 187.54 28.52 o -19 1 1 1.71 -49.40 49.40 o -17 1 1 11.20 77.35 42.57 o -15 1 1 0.49 23.19 38.59 o -13 1 1 7.72 21.55 33.26 o -11 1 1 62.12 55.88 29.01 o -9 1 1 4091.11 4182.68 80.79 o -7 1 1 5434.24 5365.52 93.71 o -5 1 1 230.28 200.23 19.63 o -3 1 1 31.06 36.57 5.87 o -1 1 1 561.37 15.34 2.96 o 3 1 1 52330.98 51653.59 781.55 o 5 1 1 1675.27 2156.50 45.93 o 7 1 1 1896.62 2041.90 49.26 o 9 1 1 393.77 412.49 33.67 o 11 1 1 73.46 65.96 33.63 o 13 1 1 782.87 883.93 48.00 o 15 1 1 406.97 491.68 47.21 o 17 1 1 52.89 46.65 44.65 o 19 1 1 31.51 97.25 50.34 o 21 1 1 0.00 53.47 55.83 o -22 2 1 13.89 -48.43 58.56 o -20 2 1 0.13 25.85 51.72 o -18 2 1 17.13 68.66 45.04 o -16 2 1 879.65 880.27 53.75 o -14 2 1 0.01 -32.82 37.74 o -12 2 1 457.31 547.69 38.12 o -10 2 1 1555.45 1586.03 47.33 o -8 2 1 39.25 -3.01 23.49 o -6 2 1 333.36 342.85 23.04 o -4 2 1 12047.28 11569.90 182.60 o -2 2 1 5462.67 5632.23 91.98 o 0 2 1 2985.33 2708.37 34.15 o 2 2 1 39741.87 38174.15 580.19 o 4 2 1 3149.65 2934.46 56.82 o 6 2 1 71.67 61.60 11.32 o 8 2 1 1685.77 1790.36 48.79 o 10 2 1 1062.73 984.10 42.80 o 12 2 1 283.36 280.51 27.02 o 14 2 1 2.96 20.25 39.19 o 16 2 1 3.41 51.52 44.04 o 18 2 1 349.01 325.71 32.14 o 20 2 1 26.11 36.07 53.90 o -21 3 1 0.01 55.74 56.36 o -19 3 1 195.50 148.29 26.53 o -17 3 1 140.38 35.73 47.43 o -15 3 1 21.01 -12.70 43.24 o -13 3 1 1195.11 1193.13 52.45 o -11 3 1 212.72 176.54 16.63 o -9 3 1 2371.11 2448.98 58.23 o -7 3 1 5591.76 5586.09 100.16 o -5 3 1 618.76 700.24 27.88 o -3 3 1 395.68 462.67 23.72 o -1 3 1 626.19 691.84 25.51 o 1 3 1 9736.76 9529.55 153.35 o 3 3 1 18676.30 18709.08 292.35 o 5 3 1 17.76 23.10 21.32 o 7 3 1 215.55 249.87 19.55 o 9 3 1 80.45 55.68 30.17 o 11 3 1 1.90 27.81 34.01 o 13 3 1 12.60 -7.16 39.39 o 15 3 1 4.02 -4.91 42.91 o 17 3 1 21.17 94.80 47.51 o 19 3 1 19.89 52.05 37.74 o -20 4 1 72.42 42.62 54.48 o -18 4 1 15.31 -19.34 49.41 o -16 4 1 288.24 273.77 25.54 o -14 4 1 808.12 700.39 52.89 o -12 4 1 695.03 700.70 45.69 o -10 4 1 315.05 410.60 34.69 o -8 4 1 168.50 202.12 17.01 o -6 4 1 502.28 487.52 29.03 o -4 4 1 648.34 703.90 29.46 o -2 4 1 63.00 48.32 10.36 o 0 4 1 1433.32 1315.38 25.42 o 2 4 1 2430.66 2336.68 51.24 o 4 4 1 1646.69 1524.31 41.85 o 6 4 1 97.05 115.36 13.12 o 8 4 1 511.19 566.56 35.10 o 10 4 1 353.50 333.68 26.64 o 12 4 1 255.95 314.23 24.99 o 14 4 1 387.15 376.60 34.11 o 16 4 1 65.55 25.19 48.40 o 18 4 1 11.92 12.50 52.84 o 20 4 1 35.72 90.29 28.38 o -19 5 1 4.34 18.17 52.76 o -17 5 1 263.51 285.35 27.03 o -15 5 1 2743.19 2648.15 86.83 o -13 5 1 444.27 407.88 34.25 o -11 5 1 30.79 0.45 35.24 o -9 5 1 1154.69 1223.69 46.48 o -7 5 1 654.43 661.02 35.68 o -5 5 1 3139.91 3408.54 72.18 o -3 5 1 1192.80 1196.19 38.68 o -1 5 1 139.85 110.28 12.02 o 1 5 1 583.94 533.54 30.38 o 3 5 1 1069.45 1152.06 39.54 o 5 5 1 0.07 -25.72 26.64 o 7 5 1 33.95 93.86 15.34 o 9 5 1 123.26 99.87 18.13 o 11 5 1 512.84 564.90 47.87 o 13 5 1 51.61 54.52 45.75 o 15 5 1 111.03 150.33 25.59 o 17 5 1 182.80 235.85 27.75 o 19 5 1 75.72 52.44 41.54 o -18 6 1 220.00 253.55 28.81 o -16 6 1 50.86 39.26 52.01 o -14 6 1 547.76 600.85 53.73 o -12 6 1 1255.89 1233.85 59.86 o -10 6 1 36.55 41.81 36.29 o -8 6 1 473.81 521.03 40.01 o -6 6 1 753.13 724.65 40.18 o -4 6 1 2331.11 2287.59 59.23 o -2 6 1 870.15 809.63 38.21 o 0 6 1 6039.34 6139.37 81.05 o 2 6 1 506.17 444.57 34.34 o 4 6 1 2.31 8.70 30.22 o 6 6 1 390.43 454.53 37.33 o 8 6 1 1214.01 1171.15 53.13 o 10 6 1 12.67 72.07 40.57 o 12 6 1 423.35 455.01 38.75 o 14 6 1 1097.08 1073.06 68.49 o 16 6 1 54.82 86.24 55.25 o 18 6 1 12.03 77.75 55.65 o -17 7 1 3.51 -12.75 51.37 o -15 7 1 198.79 162.43 26.67 o -13 7 1 311.89 304.63 30.31 o -11 7 1 250.02 285.60 24.25 o -9 7 1 569.49 636.54 47.76 o -7 7 1 917.20 888.80 50.36 o -5 7 1 460.19 563.57 41.10 o -3 7 1 4160.74 4121.85 91.09 o -1 7 1 626.23 558.42 41.38 o 1 7 1 0.41 -15.69 32.19 o 3 7 1 1285.50 1239.47 50.67 o 5 7 1 327.90 343.57 28.71 o 7 7 1 13.62 -22.17 37.79 o 9 7 1 706.73 679.89 51.86 o 11 7 1 3052.46 3419.70 97.10 o 13 7 1 287.24 343.49 32.95 o 15 7 1 175.67 150.42 28.59 o 17 7 1 30.01 87.43 54.29 o -16 8 1 11.14 14.10 54.42 o -14 8 1 12.27 42.27 36.85 o -12 8 1 483.78 479.48 40.39 o -10 8 1 129.03 144.94 23.73 o -8 8 1 600.50 572.19 51.74 o -6 8 1 129.60 49.88 42.82 o -4 8 1 912.21 975.54 53.08 o -2 8 1 32.69 13.19 38.41 o 0 8 1 34.39 18.53 28.37 o 2 8 1 2457.00 2425.69 72.41 o 4 8 1 3.49 -15.90 40.46 o 6 8 1 130.22 66.50 43.72 o 8 8 1 0.25 24.32 42.49 o 10 8 1 123.48 76.56 51.81 o 12 8 1 1631.73 1600.97 79.96 o 14 8 1 86.91 31.85 57.60 o 16 8 1 2.03 -21.52 57.11 o -15 9 1 1.12 -37.10 57.77 o -13 9 1 102.19 96.72 57.69 o -11 9 1 575.37 643.94 58.96 o -9 9 1 42.80 51.93 47.40 o -7 9 1 15.17 -45.05 45.05 o -5 9 1 692.20 717.80 53.68 o -3 9 1 116.67 95.99 21.73 o -1 9 1 2.22 13.37 42.05 o 1 9 1 297.95 319.46 32.20 o 3 9 1 1038.20 1067.78 58.45 o 5 9 1 52.92 21.34 43.09 o 7 9 1 20.66 41.11 44.47 o 9 9 1 19.19 16.03 49.59 o 11 9 1 156.65 210.57 28.46 o 13 9 1 179.41 141.38 31.20 o -14 10 1 440.45 429.71 35.58 o -12 10 1 343.87 353.62 31.62 o -10 10 1 3.37 -52.05 52.05 o -8 10 1 28.30 46.77 34.24 o -6 10 1 118.50 92.31 48.11 o -4 10 1 168.11 120.88 25.23 o -2 10 1 292.55 308.90 28.88 o 0 10 1 136.72 138.33 19.55 o 2 10 1 71.12 75.98 46.38 o 4 10 1 75.21 128.84 23.82 o 6 10 1 7.88 8.20 46.26 o 8 10 1 9.07 -50.60 50.60 o 10 10 1 5.20 -16.36 53.80 o 12 10 1 172.77 205.56 32.31 o -11 11 1 16.14 65.24 59.88 o -9 11 1 2.21 26.79 53.23 o -7 11 1 33.04 -10.33 53.02 o -5 11 1 96.34 37.83 53.34 o -3 11 1 27.42 28.19 53.63 o -1 11 1 50.46 66.75 51.29 o 1 11 1 83.07 93.86 25.72 o 3 11 1 107.92 167.56 26.34 o 5 11 1 11.63 -16.99 52.51 o 7 11 1 0.97 -4.52 52.87 o 9 11 1 4.12 24.49 55.63 o -6 12 1 2.44 -58.25 58.25 o -4 12 1 65.40 75.76 57.62 o -2 12 1 125.12 36.90 60.00 o 0 12 1 0.23 15.36 38.17 o 2 12 1 3.47 -55.73 55.73 o 4 12 1 13.04 -56.51 56.51 o 6 12 1 54.80 61.35 59.38 o -22 0 2 70.63 70.68 55.41 o -20 0 2 403.67 378.78 32.78 o -18 0 2 60.18 20.40 46.56 o -16 0 2 369.72 385.68 33.11 o -14 0 2 519.23 516.71 40.01 o -12 0 2 129.78 101.82 15.39 o -10 0 2 1075.03 943.47 35.30 o -8 0 2 885.51 769.26 29.56 o -6 0 2 607.40 539.39 24.55 o -4 0 2 36.54 39.61 7.04 o -2 0 2 326.54 12.54 3.23 o 2 0 2 1913.84 1917.71 37.54 o 4 0 2 48432.52 49633.45 754.00 o 6 0 2 5449.80 5983.90 104.65 o 10 0 2 358.43 417.65 35.13 o 12 0 2 14.12 30.79 36.33 o 14 0 2 1525.73 1589.99 63.49 o 16 0 2 7.15 38.10 44.91 o 18 0 2 2.56 28.85 51.95 o 20 0 2 39.42 -23.70 54.91 o -23 1 2 0.00 27.36 60.09 o -21 1 2 63.38 66.92 53.16 o -19 1 2 53.36 -49.11 49.11 o -17 1 2 47.21 -36.55 44.57 o -15 1 2 12.01 72.73 37.49 o -13 1 2 399.13 378.60 25.47 o -11 1 2 0.06 11.64 26.04 o -9 1 2 3329.42 3477.01 69.01 o -7 1 2 191.84 241.18 22.24 o -5 1 2 587.87 573.23 22.51 o -3 1 2 6922.46 6550.92 104.07 o 1 1 2 729.75 588.17 18.95 o 3 1 2 14967.73 14266.08 223.13 o 5 1 2 3304.43 2988.14 59.76 o 7 1 2 10402.46 11178.81 184.37 o 9 1 2 24.85 40.18 30.33 o 11 1 2 971.42 1176.50 48.30 o 13 1 2 7.01 -12.83 38.06 o 15 1 2 120.59 79.61 43.65 o 17 1 2 10.18 40.18 48.14 o 19 1 2 56.17 -56.47 56.47 o -22 2 2 415.93 407.30 38.78 o -20 2 2 61.07 53.32 50.47 o -18 2 2 8.57 85.77 43.58 o -16 2 2 782.48 733.61 53.63 o -14 2 2 445.90 322.31 29.68 o -12 2 2 188.03 186.76 18.63 o -10 2 2 469.60 506.30 32.03 o -8 2 2 1880.65 1619.51 42.27 o -6 2 2 3605.19 3594.95 66.73 o -4 2 2 7792.29 7784.14 125.91 o 0 2 2 30782.44 29229.81 646.53 o 2 2 2 19707.63 18680.42 289.52 o 4 2 2 12694.52 12456.58 199.21 o 6 2 2 9546.85 10150.83 168.43 o 8 2 2 1464.77 1606.27 47.21 o 10 2 2 525.91 534.78 39.52 o 12 2 2 36.44 46.31 36.63 o 14 2 2 39.58 -5.42 41.84 o 16 2 2 33.96 -27.27 48.11 o 18 2 2 44.80 -4.21 52.59 o 20 2 2 22.95 -57.60 57.60 o -21 3 2 125.92 8.62 59.96 o -19 3 2 0.80 -34.53 49.78 o -17 3 2 80.52 79.92 48.67 o -15 3 2 893.75 797.64 53.80 o -13 3 2 831.60 797.86 46.19 o -11 3 2 1424.78 1763.37 52.13 o -9 3 2 2965.89 2950.93 64.96 o -7 3 2 3350.61 3615.97 70.73 o -5 3 2 2278.02 2422.98 50.71 o -3 3 2 13680.90 13924.08 219.59 o -1 3 2 13725.71 12585.49 199.12 o 1 3 2 1248.85 1202.90 33.57 o 3 3 2 3153.37 2854.26 58.08 o 5 3 2 2790.94 2485.27 55.90 o 7 3 2 191.49 214.73 21.16 o 9 3 2 754.22 830.09 41.12 o 11 3 2 206.48 170.83 19.36 o 13 3 2 6.13 -11.63 40.44 o 15 3 2 0.18 -9.54 43.10 o 17 3 2 264.68 281.26 27.27 o 19 3 2 1.01 57.20 52.64 o -20 4 2 59.20 16.57 56.18 o -18 4 2 298.72 224.04 26.60 o -16 4 2 103.39 134.26 24.07 o -14 4 2 1518.28 1409.12 59.77 o -12 4 2 37.59 64.12 17.37 o -10 4 2 1528.30 1401.78 48.14 o -8 4 2 7189.70 7194.76 128.04 o -6 4 2 748.48 799.14 32.39 o -4 4 2 22.56 23.78 12.43 o -2 4 2 187.80 172.13 16.24 o 0 4 2 0.51 -8.00 14.97 o 2 4 2 10263.49 10306.63 169.87 o 4 4 2 4479.96 4535.88 86.41 o 6 4 2 350.84 372.65 32.51 o 8 4 2 981.35 1018.53 43.73 o 10 4 2 1408.54 1454.96 54.58 o 12 4 2 14.23 37.59 41.46 o 14 4 2 64.06 100.75 22.76 o 16 4 2 4.11 -30.23 49.24 o 18 4 2 132.09 153.72 28.14 o -21 5 2 9.08 -45.93 57.54 o -19 5 2 441.71 473.62 42.04 o -17 5 2 108.02 69.01 35.49 o -15 5 2 449.25 438.07 36.99 o -13 5 2 990.93 1002.66 53.77 o -11 5 2 408.95 416.04 40.41 o -9 5 2 217.04 266.18 24.27 o -7 5 2 923.50 880.54 38.69 o -5 5 2 1.55 -0.34 25.54 o -3 5 2 54.01 68.25 12.14 o -1 5 2 1898.96 2189.19 52.58 o 1 5 2 6224.62 6307.76 113.53 o 3 5 2 177.45 171.44 16.19 o 5 5 2 152.95 153.84 14.66 o 7 5 2 143.63 156.28 17.10 o 9 5 2 164.23 241.42 23.59 o 11 5 2 1222.33 1197.93 58.40 o 13 5 2 1256.09 1300.40 63.58 o 15 5 2 18.47 25.44 50.82 o 17 5 2 2.48 4.02 52.83 o -20 6 2 34.80 56.83 28.51 o -18 6 2 149.36 170.78 27.57 o -16 6 2 76.11 23.16 51.64 o -14 6 2 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