#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:39:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181184 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226357.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_2226357_Fobs loop_ _publ_author_name 'Murakami, Satoshi' 'Kato, Akane' 'Katagiri, Hiroshi' 'Matsumoto, Takatoshi' 'Kijima, Tatsuro' _publ_section_title ; Conformation and absolute configuration of (1S,2S)-2-(phenylselanyl)cyclohexyl (R)-2-methoxy-2-(1-naphthyl)propionate ; _journal_coeditor_code BH2291 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1677 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.5714 _cell_length_b 15.9740 _cell_length_c 18.2994 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file bh2291Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ma' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 8247.98 7951.18 104.05 o 4 0 0 1589.68 1721.24 31.49 o 6 0 0 5530.48 5524.63 77.19 o 8 0 0 2049.86 2004.29 30.31 o 2 1 0 11107.90 10633.35 98.04 o 3 1 0 544.97 568.84 8.32 o 4 1 0 6513.72 6490.27 57.47 o 5 1 0 255.64 284.04 8.03 o 6 1 0 257.65 257.65 8.77 o 7 1 0 24.77 27.68 4.69 o 8 1 0 787.01 786.61 13.68 o 9 1 0 0.91 -7.56 7.56 o 1 2 0 2586.72 2504.13 18.12 o 2 2 0 9444.96 8936.42 73.35 o 3 2 0 1130.27 1158.49 31.24 o 4 2 0 33.05 48.47 4.85 o 5 2 0 16.49 21.67 4.24 o 6 2 0 3601.63 3703.97 32.65 o 7 2 0 28.57 35.17 5.64 o 8 2 0 2693.56 2628.71 28.26 o 9 2 0 224.24 198.03 61.19 o 1 3 0 119.68 119.98 4.07 o 2 3 0 22176.12 21864.41 189.31 o 3 3 0 969.93 1066.30 21.28 o 4 3 0 9158.57 9319.99 81.29 o 5 3 0 226.05 267.10 8.54 o 6 3 0 357.60 374.88 13.57 o 7 3 0 25.65 27.09 4.21 o 8 3 0 400.59 417.19 8.88 o 9 3 0 272.79 265.21 19.16 o 0 4 0 6209.75 6112.59 97.23 o 1 4 0 198.13 189.46 8.67 o 2 4 0 225.80 167.84 4.50 o 3 4 0 1649.69 1840.50 15.10 o 4 4 0 352.25 394.23 14.98 o 5 4 0 113.81 125.52 5.48 o 6 4 0 1680.49 1633.35 25.95 o 7 4 0 256.43 264.78 9.13 o 8 4 0 1330.41 1261.82 39.00 o 9 4 0 360.15 348.49 17.86 o 1 5 0 2062.95 2107.87 24.05 o 2 5 0 4598.90 4359.48 36.83 o 3 5 0 83.96 87.49 5.69 o 4 5 0 2152.43 2154.27 22.76 o 5 5 0 0.84 0.29 3.30 o 6 5 0 1105.38 1141.48 35.02 o 7 5 0 0.74 2.63 3.00 o 8 5 0 76.18 87.99 12.99 o 9 5 0 61.77 62.19 11.16 o 0 6 0 12100.16 12415.60 189.91 o 1 6 0 0.85 6.29 5.51 o 2 6 0 3369.24 3233.60 30.96 o 3 6 0 263.55 301.03 5.89 o 4 6 0 917.11 947.84 12.30 o 5 6 0 202.05 199.84 7.08 o 6 6 0 4539.97 4550.41 53.90 o 7 6 0 11.16 18.65 4.36 o 8 6 0 638.33 716.75 21.04 o 9 6 0 10.69 11.23 10.67 o 1 7 0 2264.56 2427.45 31.49 o 2 7 0 4003.50 3996.10 41.00 o 3 7 0 2.43 1.41 2.87 o 4 7 0 3231.82 3135.24 52.09 o 5 7 0 3307.71 3492.84 32.17 o 6 7 0 1204.08 1243.34 17.81 o 7 7 0 9.61 -0.74 7.63 o 8 7 0 103.23 135.08 14.13 o 9 7 0 102.80 42.81 25.10 o 0 8 0 19309.79 20245.80 328.35 o 1 8 0 106.59 105.75 9.20 o 2 8 0 994.14 927.62 13.75 o 3 8 0 114.16 113.52 5.78 o 4 8 0 593.89 641.62 21.98 o 5 8 0 2413.72 2428.47 71.44 o 6 8 0 3136.62 3190.30 39.01 o 7 8 0 402.11 376.92 18.97 o 8 8 0 549.40 547.62 28.35 o 9 8 0 84.91 64.18 56.73 o 1 9 0 280.85 278.86 13.46 o 2 9 0 3400.93 3276.89 39.30 o 3 9 0 0.24 7.34 3.46 o 4 9 0 6481.02 6483.40 83.24 o 5 9 0 35.62 31.65 6.76 o 6 9 0 10.55 14.84 4.32 o 7 9 0 411.79 392.09 27.63 o 8 9 0 427.17 473.85 33.47 o 0 10 0 3082.53 3162.24 54.61 o 1 10 0 51.81 46.70 9.30 o 2 10 0 2201.38 2188.86 39.04 o 3 10 0 2379.00 2430.72 32.55 o 4 10 0 924.83 938.46 15.90 o 5 10 0 1824.16 1856.94 28.55 o 6 10 0 3066.10 3114.16 36.28 o 7 10 0 50.55 51.60 31.44 o 8 10 0 1014.68 1075.87 47.56 o 1 11 0 190.90 194.05 12.42 o 2 11 0 1404.92 1416.06 26.27 o 3 11 0 0.56 5.85 5.29 o 4 11 0 862.38 914.79 11.91 o 5 11 0 154.89 182.99 15.16 o 6 11 0 49.23 60.96 10.43 o 7 11 0 372.75 391.81 76.61 o 8 11 0 300.22 313.68 30.35 o 0 12 0 4396.41 4198.86 83.11 o 1 12 0 2.16 3.12 9.76 o 2 12 0 763.22 685.30 18.43 o 3 12 0 276.26 280.50 7.12 o 4 12 0 1409.98 1435.98 56.51 o 5 12 0 600.27 604.26 18.53 o 6 12 0 250.15 257.69 13.37 o 7 12 0 0.00 -25.33 25.39 o 8 12 0 659.92 722.49 45.86 o 1 13 0 197.70 245.30 14.84 o 2 13 0 724.79 725.78 20.08 o 3 13 0 51.57 49.51 4.19 o 4 13 0 409.44 409.08 15.17 o 5 13 0 139.85 144.00 9.69 o 6 13 0 717.48 673.65 19.60 o 7 13 0 258.34 264.99 48.81 o 0 14 0 2658.04 2689.72 59.59 o 1 14 0 382.14 377.52 19.44 o 2 14 0 500.30 443.86 19.24 o 3 14 0 93.02 90.96 9.98 o 4 14 0 1033.29 1020.21 39.28 o 5 14 0 306.86 341.33 19.66 o 6 14 0 833.81 820.45 74.22 o 7 14 0 3.62 9.00 25.45 o 1 15 0 18.38 36.17 17.70 o 2 15 0 2349.22 2348.31 40.80 o 3 15 0 2.25 1.74 6.25 o 4 15 0 359.37 392.64 16.98 o 5 15 0 92.69 92.34 15.46 o 6 15 0 209.13 180.94 46.61 o 0 16 0 1234.47 1335.12 46.56 o 1 16 0 198.41 201.40 18.03 o 2 16 0 1429.31 1346.35 35.83 o 3 16 0 705.02 711.81 26.80 o 4 16 0 181.90 196.13 19.07 o 5 16 0 547.32 581.94 26.55 o 6 16 0 389.64 449.31 47.69 o 1 17 0 913.04 977.16 30.14 o 2 17 0 2401.62 2489.26 48.62 o 3 17 0 20.08 26.52 12.10 o 4 17 0 1106.99 1160.56 27.25 o 5 17 0 184.62 181.70 16.84 o 0 18 0 942.91 1021.72 46.13 o 1 18 0 513.22 577.97 31.21 o 2 18 0 242.18 264.79 25.09 o 3 18 0 396.71 407.05 24.10 o 4 18 0 28.40 24.21 11.03 o 1 19 0 619.55 646.06 43.33 o 2 19 0 620.49 593.10 27.57 o 3 19 0 34.96 41.34 13.36 o 0 20 0 2276.76 2343.79 75.73 o 1 20 0 180.32 180.20 18.82 o 2 20 0 512.16 583.57 36.74 o 2 0 1 7088.50 7713.49 64.58 o 3 0 1 9.53 7.39 3.43 o 4 0 1 2149.05 2059.83 19.50 o 5 0 1 30.55 31.52 4.75 o 6 0 1 497.47 527.96 9.10 o 7 0 1 20.69 25.62 4.91 o 8 0 1 574.68 584.07 11.37 o 9 0 1 132.90 110.58 10.47 o -9 1 1 104.37 113.01 11.55 o -8 1 1 1091.41 1083.59 14.70 o -7 1 1 41.44 45.06 5.20 o -6 1 1 1625.35 1602.65 17.53 o -5 1 1 319.88 326.59 8.88 o -4 1 1 608.44 576.79 8.87 o -3 1 1 2020.01 2134.22 20.73 o -2 1 1 13312.77 12965.24 116.87 o -1 1 1 591.02 607.80 7.14 o 1 1 1 583.14 596.50 7.46 o 2 1 1 13072.30 12813.98 141.42 o 3 1 1 1976.93 2104.10 22.76 o 4 1 1 646.19 590.80 11.07 o 5 1 1 258.35 254.62 7.11 o 6 1 1 1346.08 1303.47 19.07 o 7 1 1 67.56 69.27 7.40 o 8 1 1 1082.37 1097.16 16.39 o 9 1 1 92.29 64.18 8.23 o -9 2 1 73.51 51.07 13.52 o -8 2 1 473.53 458.89 10.46 o -7 2 1 21.32 24.61 4.76 o -6 2 1 303.09 309.57 8.22 o -5 2 1 114.24 126.69 4.93 o -4 2 1 2801.57 2657.82 21.90 o -3 2 1 820.73 830.97 8.68 o -2 2 1 12683.51 12169.11 95.03 o -1 2 1 10112.28 9788.47 69.32 o 1 2 1 9899.90 9475.58 95.32 o 2 2 1 13109.41 12480.59 116.81 o 3 2 1 704.71 722.33 14.57 o 4 2 1 3611.97 3551.81 38.73 o 5 2 1 97.10 117.31 6.89 o 6 2 1 394.12 377.02 10.98 o 7 2 1 28.20 20.04 5.57 o 8 2 1 364.69 370.00 9.39 o 9 2 1 104.52 126.11 21.07 o -9 3 1 11.00 9.93 9.93 o -8 3 1 1573.38 1527.32 34.68 o -7 3 1 86.56 90.24 4.51 o -6 3 1 2030.15 2030.80 20.93 o -5 3 1 414.49 413.93 6.91 o -4 3 1 159.22 173.49 5.40 o -3 3 1 377.75 396.26 6.72 o -2 3 1 2234.03 2143.70 15.65 o -1 3 1 4699.67 4560.05 54.71 o 0 3 1 629.42 605.81 9.55 o 1 3 1 4629.87 4568.19 46.75 o 2 3 1 2264.49 2189.05 37.72 o 3 3 1 323.84 349.31 8.43 o 4 3 1 101.75 98.88 9.58 o 5 3 1 423.49 424.19 11.80 o 6 3 1 1854.98 1848.13 20.98 o 7 3 1 45.06 42.69 5.12 o 8 3 1 1560.35 1588.96 22.90 o 9 3 1 6.90 10.18 8.81 o -9 4 1 1.53 -5.45 8.34 o -8 4 1 415.62 432.16 17.69 o -7 4 1 338.75 327.98 7.04 o -6 4 1 632.55 622.78 10.38 o -5 4 1 832.36 877.62 10.79 o -4 4 1 11070.14 11115.15 103.95 o -3 4 1 451.70 454.03 6.64 o -2 4 1 7689.38 7535.23 63.93 o -1 4 1 6267.73 6348.27 105.25 o 0 4 1 76.12 93.83 8.23 o 1 4 1 6651.15 6775.23 80.22 o 2 4 1 8058.22 7811.12 107.19 o 3 4 1 367.79 386.00 13.43 o 4 4 1 11984.72 12158.22 167.95 o 5 4 1 793.12 841.48 26.09 o 6 4 1 660.28 679.70 13.69 o 7 4 1 370.40 372.00 10.64 o 8 4 1 317.95 313.42 8.58 o 9 4 1 8.77 17.09 8.67 o -9 5 1 122.66 95.17 12.21 o -8 5 1 1056.09 1099.32 29.28 o -7 5 1 102.85 83.34 4.84 o -6 5 1 3883.95 3873.03 61.95 o -5 5 1 468.25 488.61 11.52 o -4 5 1 549.07 556.93 11.85 o -3 5 1 108.02 133.66 4.18 o -2 5 1 3787.20 3783.25 32.09 o -1 5 1 619.63 638.63 12.22 o 0 5 1 7632.91 7594.07 74.18 o 1 5 1 455.00 467.92 9.97 o 2 5 1 4733.78 4699.20 38.56 o 3 5 1 91.00 108.63 5.33 o 4 5 1 581.67 569.04 15.38 o 5 5 1 363.44 386.58 20.20 o 6 5 1 3916.33 4093.86 48.38 o 7 5 1 157.89 159.61 8.07 o 8 5 1 993.14 976.65 20.31 o 9 5 1 91.41 69.01 12.76 o -9 6 1 60.98 45.35 15.53 o -8 6 1 23.64 25.70 13.00 o -7 6 1 216.56 245.12 12.99 o -6 6 1 1130.46 1123.42 12.39 o -5 6 1 423.35 458.27 15.20 o -4 6 1 7399.00 7668.01 93.11 o -3 6 1 2783.51 2863.35 25.62 o -2 6 1 3666.73 3540.07 44.28 o -1 6 1 890.31 933.68 14.43 o 0 6 1 405.58 463.21 11.05 o 1 6 1 855.29 902.21 15.05 o 2 6 1 3742.68 3567.00 40.43 o 3 6 1 2846.54 2904.52 41.29 o 4 6 1 6948.55 7217.05 70.28 o 5 6 1 412.21 441.58 8.16 o 6 6 1 1157.75 1184.10 35.24 o 7 6 1 164.81 160.06 9.69 o 8 6 1 79.31 101.46 18.03 o 9 6 1 37.28 29.54 10.33 o -9 7 1 260.11 298.63 37.28 o -8 7 1 855.83 880.95 26.19 o -7 7 1 344.66 333.59 14.09 o -6 7 1 2659.51 2629.97 26.00 o -5 7 1 124.26 131.61 6.58 o -4 7 1 727.11 745.73 17.07 o -3 7 1 477.24 458.44 8.33 o -2 7 1 5846.50 6004.74 72.02 o -1 7 1 46.77 37.35 6.57 o 0 7 1 2437.34 2303.17 28.88 o 1 7 1 89.35 85.10 8.02 o 2 7 1 6154.72 6445.63 85.45 o 3 7 1 505.49 466.76 12.48 o 4 7 1 788.17 808.84 13.04 o 5 7 1 77.62 91.20 10.65 o 6 7 1 2570.40 2554.39 31.82 o 7 7 1 260.59 260.77 12.37 o 8 7 1 1000.16 962.34 78.70 o 9 7 1 223.52 167.29 53.60 o -9 8 1 219.39 248.59 26.20 o -8 8 1 280.19 271.31 15.43 o -7 8 1 670.47 666.38 19.55 o -6 8 1 1790.28 1779.33 22.25 o -5 8 1 2132.67 2179.55 27.99 o -4 8 1 5862.75 5949.14 106.97 o -3 8 1 1565.44 1528.89 17.36 o -2 8 1 2508.24 2360.09 27.61 o -1 8 1 555.22 582.51 14.43 o 0 8 1 816.49 916.34 26.05 o 1 8 1 486.51 499.00 15.06 o 2 8 1 1887.10 1761.99 20.45 o 3 8 1 1503.29 1433.26 22.74 o 4 8 1 6010.69 6036.59 69.81 o 5 8 1 2254.88 2333.16 28.39 o 6 8 1 2022.70 2086.47 29.33 o 7 8 1 564.83 554.53 21.65 o 8 8 1 294.12 313.27 30.01 o 9 8 1 207.92 173.27 159.98 o -8 9 1 1021.25 1037.83 39.83 o -7 9 1 106.25 112.35 9.29 o -6 9 1 1845.93 1854.53 23.84 o -5 9 1 807.16 795.90 15.41 o -4 9 1 20.40 19.56 4.36 o -3 9 1 1612.13 1576.61 17.81 o -2 9 1 2687.74 2632.15 33.17 o -1 9 1 1444.32 1445.01 28.54 o 0 9 1 3913.74 3632.98 43.75 o 1 9 1 1502.23 1551.88 26.27 o 2 9 1 2557.79 2515.96 32.20 o 3 9 1 1818.36 1674.74 26.10 o 4 9 1 10.06 10.64 6.36 o 5 9 1 687.27 679.84 14.95 o 6 9 1 1379.70 1433.69 20.60 o 7 9 1 94.76 68.95 13.56 o 8 9 1 924.59 927.07 35.55 o -8 10 1 152.41 179.00 25.41 o -7 10 1 291.23 288.96 11.63 o -6 10 1 759.74 739.59 28.57 o -5 10 1 348.54 377.92 14.28 o -4 10 1 1752.33 1704.58 21.21 o -3 10 1 243.49 253.89 13.09 o -2 10 1 5320.05 5219.64 61.23 o -1 10 1 123.73 127.03 10.89 o 0 10 1 621.64 651.35 15.93 o 1 10 1 61.69 55.11 8.56 o 2 10 1 5235.89 5106.54 60.72 o 3 10 1 220.89 224.09 6.84 o 4 10 1 1673.20 1613.95 40.73 o 5 10 1 301.78 315.41 12.19 o 6 10 1 1013.29 1043.88 15.40 o 7 10 1 216.77 246.36 37.49 o 8 10 1 168.66 158.46 26.87 o -8 11 1 709.63 723.28 53.21 o -7 11 1 129.48 126.66 35.13 o -6 11 1 1066.48 1117.83 20.56 o -5 11 1 421.16 419.06 18.27 o -4 11 1 359.31 370.57 9.92 o -3 11 1 1595.60 1626.51 23.76 o -2 11 1 3084.86 2907.89 46.86 o -1 11 1 907.39 905.10 20.90 o 0 11 1 4136.30 4019.30 48.59 o 1 11 1 1028.34 993.50 20.24 o 2 11 1 3165.05 2996.55 44.48 o 3 11 1 1791.45 1719.77 88.43 o 4 11 1 274.70 267.92 20.65 o 5 11 1 368.30 382.61 18.96 o 6 11 1 1146.93 1206.03 19.47 o 7 11 1 150.97 174.25 37.73 o 8 11 1 740.93 770.27 38.44 o -8 12 1 133.91 123.13 26.94 o -7 12 1 402.02 425.34 70.50 o -6 12 1 336.94 325.37 11.79 o -5 12 1 411.02 440.19 14.71 o -4 12 1 3385.94 3439.28 36.04 o -3 12 1 421.94 429.85 13.91 o -2 12 1 1037.14 1031.06 25.29 o -1 12 1 427.55 431.18 17.99 o 0 12 1 357.44 371.30 15.44 o 1 12 1 425.71 440.90 16.12 o 2 12 1 885.42 869.60 20.37 o 3 12 1 390.72 370.52 29.36 o 4 12 1 3137.38 3177.09 47.19 o 5 12 1 375.28 410.57 24.43 o 6 12 1 309.24 319.91 15.06 o 7 12 1 359.80 432.82 49.43 o 8 12 1 175.38 191.14 37.47 o -7 13 1 13.92 -19.67 32.64 o -6 13 1 1300.00 1346.44 50.23 o -5 13 1 157.62 152.66 10.66 o -4 13 1 428.31 424.51 8.09 o -3 13 1 596.85 595.30 13.58 o -2 13 1 1597.92 1507.25 32.35 o -1 13 1 162.37 171.29 14.81 o 0 13 1 6136.74 6163.19 79.56 o 1 13 1 123.04 116.39 15.34 o 2 13 1 1222.10 1136.22 26.95 o 3 13 1 472.51 464.41 19.88 o 4 13 1 530.87 517.31 16.70 o 5 13 1 213.46 212.49 11.14 o 6 13 1 1371.75 1379.41 49.24 o 7 13 1 17.72 14.89 32.10 o -7 14 1 94.45 56.98 39.33 o -6 14 1 357.41 366.89 17.70 o -5 14 1 619.69 640.98 24.86 o -4 14 1 2882.52 2935.96 37.02 o -3 14 1 1779.22 1784.36 29.59 o -2 14 1 1276.03 1255.55 31.90 o -1 14 1 535.95 586.32 21.93 o 0 14 1 45.35 68.28 15.75 o 1 14 1 500.83 514.90 22.13 o 2 14 1 1227.56 1266.44 27.22 o 3 14 1 1746.22 1686.70 40.90 o 4 14 1 2731.24 2693.19 53.98 o 5 14 1 496.13 510.85 23.25 o 6 14 1 360.12 365.92 16.43 o 7 14 1 130.22 98.53 34.83 o -6 15 1 1299.15 1416.84 44.91 o -5 15 1 81.28 76.66 9.97 o -4 15 1 37.33 28.84 3.18 o -3 15 1 1369.14 1367.87 21.88 o -2 15 1 1300.74 1212.84 31.37 o -1 15 1 393.30 378.56 19.57 o 0 15 1 3414.41 3369.31 55.68 o 1 15 1 450.81 446.37 20.38 o 2 15 1 930.93 907.05 32.88 o 3 15 1 1255.94 1254.18 30.41 o 4 15 1 73.15 72.23 13.97 o 5 15 1 59.41 50.51 14.30 o 6 15 1 1304.88 1404.26 77.59 o -6 16 1 297.55 326.69 43.87 o -5 16 1 226.88 253.25 15.11 o -4 16 1 1562.65 1648.03 30.88 o -3 16 1 82.56 91.56 8.37 o -2 16 1 2004.38 2016.57 38.83 o -1 16 1 717.30 687.74 24.99 o 0 16 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