#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:00:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180814 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014572.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_2014572_Fobs loop_ _publ_author_name 'Khera, Smriti' 'Carducci, Michael D.' 'Gu, Jian-Qiao' 'Timmermann, Barbara N.' _publ_section_title ; (4R,4aR,6S,7S,7aS)-6-Hydroxy-7-hydroxymethyl-4-methylperhydrocyclopenta[c]pyran-1-one chloroform solvate from Valeriana laxiflora ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o773 _journal_page_last o775 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.478 _cell_angle_gamma 90.000 _cell_length_a 10.5233 _cell_length_b 6.0404 _cell_length_c 11.2313 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file sx1145Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sk06s in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.53 _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+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 2 -7 0 140.30 143.32 53.61 o 1 -6 0 26.22 41.13 29.43 o 2 -6 0 77.39 55.61 41.66 o 3 -6 0 102.06 114.60 32.43 o 4 -6 0 16.04 37.45 37.03 o 5 -6 0 18.64 45.18 56.41 o 6 -6 0 250.04 266.63 78.54 o 1 -5 0 129.74 151.36 28.32 o 2 -5 0 252.49 267.64 32.61 o 3 -5 0 112.83 128.21 46.83 o 6 -5 0 30.84 12.41 39.75 o 7 -5 0 54.59 47.48 43.14 o 8 -5 0 15.48 15.84 40.97 o 1 -4 0 80.89 109.35 31.93 o 3 -4 0 43.23 34.34 42.01 o 4 -4 0 107.04 134.27 30.65 o 5 -4 0 48.21 41.64 26.90 o 6 -4 0 934.15 987.03 79.50 o 7 -4 0 63.99 64.53 29.46 o 8 -4 0 16.55 31.23 29.18 o 9 -4 0 92.95 145.73 33.52 o 10 -4 0 45.48 204.93 72.02 o 2 -3 0 141.87 142.51 12.46 o 3 -3 0 295.52 319.84 14.83 o 4 -3 0 349.30 336.31 23.76 o 5 -3 0 221.07 196.88 52.07 o 6 -3 0 35.88 49.48 23.43 o 7 -3 0 270.84 265.88 38.71 o 8 -3 0 151.25 150.45 32.04 o 9 -3 0 33.94 -12.93 29.42 o 10 -3 0 38.52 59.82 40.19 o 11 -3 0 1.52 35.97 36.31 o 1 -2 0 357.26 429.41 30.15 o 2 -2 0 198.66 209.37 10.43 o 3 -2 0 2747.90 2903.23 49.64 o 4 -2 0 857.15 856.19 21.98 o 5 -2 0 68.50 75.43 10.23 o 6 -2 0 984.17 1008.24 57.72 o 7 -2 0 14.21 -1.87 23.70 o 8 -2 0 29.41 -5.20 24.54 o 9 -2 0 129.63 87.41 32.16 o 10 -2 0 23.98 36.78 27.86 o 11 -2 0 16.68 33.85 28.47 o 1 -1 0 227.84 224.97 6.93 o 2 -1 0 3902.74 3904.35 64.43 o 3 -1 0 787.71 791.73 31.10 o 4 -1 0 859.24 813.05 19.78 o 5 -1 0 893.83 871.19 23.02 o 6 -1 0 78.01 69.17 11.99 o 7 -1 0 584.45 584.59 25.56 o 8 -1 0 688.16 724.32 40.06 o 9 -1 0 22.65 33.52 22.40 o 10 -1 0 2.24 -20.55 23.73 o 11 -1 0 28.33 51.08 26.80 o 12 -1 0 1.05 20.56 31.10 o 1 0 0 779.01 695.91 12.45 o 2 0 0 2829.56 2481.95 41.18 o 3 0 0 1159.62 1098.52 23.14 o 4 0 0 77.04 82.20 8.63 o 5 0 0 7.16 16.01 9.29 o 6 0 0 273.86 257.07 14.49 o 7 0 0 167.96 143.14 25.54 o 8 0 0 4.09 14.42 14.36 o 9 0 0 39.33 40.55 21.59 o 10 0 0 10.22 16.78 20.80 o 11 0 0 71.73 64.72 24.17 o 12 0 0 15.67 27.19 25.73 o 1 1 0 224.97 232.53 7.82 o 2 1 0 3923.10 3912.77 58.59 o 3 1 0 784.37 837.74 18.86 o 4 1 0 842.55 827.94 20.41 o 5 1 0 919.47 937.13 23.85 o 6 1 0 77.24 75.34 12.11 o 7 1 0 585.38 614.20 43.31 o 8 1 0 689.88 689.29 26.79 o 9 1 0 24.09 11.54 17.73 o 10 1 0 2.45 40.92 29.25 o 11 1 0 28.68 69.36 27.88 o 12 1 0 1.09 57.11 29.69 o 0 2 0 8013.50 8772.05 137.15 o 1 2 0 341.22 413.88 18.80 o 2 2 0 198.19 217.85 13.77 o 3 2 0 2777.80 3086.22 51.15 o 4 2 0 848.71 868.02 22.77 o 5 2 0 71.58 85.60 13.28 o 6 2 0 978.05 1008.60 28.30 o 7 2 0 15.77 23.41 14.57 o 8 2 0 28.36 35.07 19.56 o 9 2 0 132.25 121.29 21.10 o 10 2 0 24.25 27.28 22.65 o 11 2 0 15.74 30.32 29.40 o 1 3 0 785.79 799.65 32.97 o 2 3 0 136.66 137.27 15.35 o 3 3 0 291.73 297.42 24.61 o 4 3 0 354.38 349.35 46.48 o 5 3 0 215.74 247.39 33.61 o 6 3 0 35.09 62.73 19.79 o 7 3 0 266.19 289.65 25.76 o 8 3 0 149.53 189.45 23.78 o 9 3 0 33.95 56.36 33.01 o 10 3 0 38.98 29.76 42.86 o 11 3 0 1.63 46.25 51.24 o 0 4 0 1550.25 1589.46 36.93 o 1 4 0 78.78 58.48 10.27 o 2 4 0 347.56 363.29 30.56 o 3 4 0 43.71 29.41 17.47 o 4 4 0 105.21 110.36 23.31 o 5 4 0 46.51 33.59 22.24 o 6 4 0 936.73 832.85 40.60 o 7 4 0 67.22 73.15 38.88 o 8 4 0 17.11 66.97 42.09 o 9 4 0 95.81 66.39 46.04 o 1 5 0 134.11 138.78 14.82 o 2 5 0 250.91 223.83 19.08 o 3 5 0 111.92 148.10 28.86 o 4 5 0 19.81 -11.51 23.37 o 5 5 0 211.62 196.29 28.45 o 6 5 0 30.85 30.78 26.38 o 7 5 0 55.75 37.91 33.91 o 8 5 0 15.08 21.70 38.10 o 0 6 0 429.06 393.62 28.78 o 1 6 0 26.80 14.52 21.76 o 2 6 0 78.24 92.06 22.76 o 3 6 0 103.01 187.66 54.19 o 4 6 0 15.29 4.65 31.95 o 5 6 0 18.59 5.37 33.15 o 6 6 0 254.23 200.43 40.33 o 1 7 0 130.13 153.03 43.44 o 2 7 0 144.94 155.06 37.84 o -2 -7 1 37.40 45.15 55.83 o -1 -7 1 170.71 66.00 57.19 o 0 -7 1 290.97 276.23 61.91 o 2 -7 1 454.07 433.03 61.72 o -5 -6 1 519.75 577.01 77.87 o -4 -6 1 76.97 123.78 38.56 o -3 -6 1 122.19 167.65 37.30 o -2 -6 1 10.93 29.52 68.35 o 0 -6 1 17.41 15.57 28.20 o 1 -6 1 8.76 -10.38 29.33 o 2 -6 1 79.93 64.23 43.65 o 3 -6 1 2.94 39.70 29.21 o 4 -6 1 0.12 8.10 33.89 o 5 -6 1 13.79 52.33 39.68 o 6 -6 1 82.77 44.64 60.16 o -9 -5 1 20.62 42.48 46.16 o -8 -5 1 4.30 -39.68 40.67 o -7 -5 1 32.51 5.91 52.46 o -6 -5 1 75.78 73.59 46.09 o -5 -5 1 7.31 65.09 40.18 o -2 -5 1 105.12 77.60 24.31 o -1 -5 1 286.41 298.36 43.80 o 0 -5 1 753.27 713.26 41.24 o 1 -5 1 38.50 22.14 16.58 o 2 -5 1 1105.90 1036.85 73.22 o 3 -5 1 169.67 186.52 31.05 o 4 -5 1 25.50 16.16 43.40 o 6 -5 1 31.47 92.48 44.30 o 7 -5 1 15.58 22.84 44.11 o 8 -5 1 9.63 46.10 36.63 o -10 -4 1 4.81 53.71 36.51 o -9 -4 1 11.80 36.49 76.60 o -8 -4 1 130.41 168.71 34.29 o -7 -4 1 19.46 -0.08 29.25 o -6 -4 1 271.38 303.06 35.99 o -5 -4 1 255.92 253.39 31.96 o -4 -4 1 186.29 180.66 29.06 o -3 -4 1 81.83 81.53 27.17 o 0 -4 1 195.42 193.44 31.31 o 2 -4 1 120.61 171.95 37.22 o 3 -4 1 48.78 66.28 47.19 o 4 -4 1 167.95 196.13 26.63 o 5 -4 1 13.56 40.91 30.11 o 6 -4 1 78.19 55.01 28.69 o 7 -4 1 165.82 108.56 30.15 o 8 -4 1 34.69 28.61 29.70 o 9 -4 1 47.94 83.02 65.02 o 10 -4 1 22.30 49.56 40.74 o -11 -3 1 10.19 -30.84 30.84 o -10 -3 1 136.15 139.60 34.57 o -9 -3 1 6.94 -7.27 39.67 o -8 -3 1 41.17 77.60 73.21 o -7 -3 1 50.91 93.57 28.52 o -6 -3 1 336.87 389.09 34.27 o -5 -3 1 3.79 -10.38 21.48 o -4 -3 1 1169.63 1146.55 34.87 o -3 -3 1 56.11 54.96 10.63 o -2 -3 1 229.99 233.17 18.47 o -1 -3 1 454.43 444.14 38.88 o 1 -3 1 64.24 65.54 12.56 o 2 -3 1 2665.45 2824.91 73.76 o 3 -3 1 504.23 532.43 25.48 o 4 -3 1 76.30 80.31 14.43 o 5 -3 1 80.86 71.91 15.33 o 6 -3 1 214.54 208.62 28.00 o 7 -3 1 11.81 -5.05 31.87 o 8 -3 1 177.73 201.25 31.92 o 9 -3 1 35.09 86.02 42.97 o 10 -3 1 11.90 32.69 31.61 o 11 -3 1 9.15 73.32 36.42 o -12 -2 1 17.70 31.50 56.04 o -11 -2 1 120.04 179.09 76.79 o -10 -2 1 17.99 44.05 25.10 o -9 -2 1 79.80 102.58 63.45 o -8 -2 1 25.13 0.25 32.85 o -7 -2 1 36.14 31.75 23.08 o -6 -2 1 584.76 597.75 35.57 o -5 -2 1 421.41 335.25 25.18 o -4 -2 1 580.29 598.76 29.21 o -3 -2 1 216.38 229.30 13.69 o -2 -2 1 265.74 286.13 16.98 o -1 -2 1 62.68 51.50 15.82 o 1 -2 1 1775.23 1875.72 40.17 o 2 -2 1 1422.92 1460.74 34.52 o 3 -2 1 76.92 56.17 10.29 o 4 -2 1 445.26 476.11 18.56 o 5 -2 1 933.89 958.66 27.44 o 6 -2 1 62.21 57.30 14.00 o 7 -2 1 559.00 554.73 39.83 o 8 -2 1 124.09 116.41 35.17 o 9 -2 1 191.64 194.69 44.06 o 10 -2 1 25.09 46.46 52.90 o 11 -2 1 35.54 8.09 30.21 o -12 -1 1 39.43 27.17 50.99 o -11 -1 1 14.28 11.15 25.82 o -10 -1 1 74.43 116.80 43.17 o -9 -1 1 46.84 48.16 24.05 o -8 -1 1 294.57 248.33 27.84 o -7 -1 1 301.61 266.21 37.36 o -6 -1 1 1456.87 1384.93 40.81 o -5 -1 1 548.73 564.27 28.38 o -4 -1 1 3000.90 3004.19 76.32 o -3 -1 1 91.55 79.06 12.99 o -2 -1 1 819.96 812.39 26.72 o -1 -1 1 1053.68 1027.19 27.93 o 0 -1 1 2174.40 2230.76 36.58 o 1 -1 1 1290.49 1305.65 34.49 o 2 -1 1 6290.80 6430.35 103.44 o 3 -1 1 243.27 244.49 12.05 o 4 -1 1 64.19 57.08 10.12 o 5 -1 1 329.49 312.84 15.06 o 6 -1 1 489.29 486.82 19.63 o 7 -1 1 76.93 102.56 17.25 o 8 -1 1 410.76 438.82 33.53 o 9 -1 1 319.69 326.68 32.06 o 10 -1 1 94.15 104.87 26.27 o 11 -1 1 46.30 55.88 47.80 o 12 -1 1 20.29 52.25 32.69 o -12 0 1 82.61 103.71 28.74 o -11 0 1 130.64 112.90 32.94 o -10 0 1 30.84 23.21 32.59 o -9 0 1 153.16 111.59 22.24 o -8 0 1 100.92 92.36 51.22 o -7 0 1 0.12 15.65 16.16 o -6 0 1 154.10 154.26 21.06 o -5 0 1 251.72 254.11 15.26 o -4 0 1 99.14 106.78 11.72 o -3 0 1 8.66 -1.83 9.11 o -2 0 1 1218.81 1129.65 24.29 o -1 0 1 403.78 379.67 7.31 o 0 0 1 388.39 372.29 7.62 o 1 0 1 477.38 424.31 9.77 o 2 0 1 8337.00 8205.74 127.77 o 3 0 1 7067.25 6664.57 106.22 o 4 0 1 66.97 72.48 9.45 o 5 0 1 165.86 148.95 12.36 o 6 0 1 0.14 14.94 10.60 o 7 0 1 122.23 127.39 15.05 o 8 0 1 25.15 48.30 15.19 o 9 0 1 58.42 26.52 19.60 o 10 0 1 62.11 71.88 44.85 o 11 0 1 7.35 14.54 23.58 o 12 0 1 4.72 5.11 28.45 o -12 1 1 38.26 50.16 54.94 o -11 1 1 14.37 38.85 25.70 o -10 1 1 74.16 135.04 26.15 o -9 1 1 47.62 38.03 22.06 o -8 1 1 293.35 278.46 30.66 o -7 1 1 306.11 299.72 21.51 o -6 1 1 1448.96 1414.33 39.58 o -5 1 1 554.37 559.91 21.74 o -4 1 1 2977.70 2895.24 62.26 o -3 1 1 92.57 69.13 12.02 o -2 1 1 824.24 799.73 23.46 o -1 1 1 1038.89 1035.17 20.14 o 0 1 1 2177.82 2231.62 34.02 o 1 1 1 1296.23 1309.34 19.90 o 2 1 1 6257.36 6507.84 101.69 o 3 1 1 247.81 251.68 11.65 o 4 1 1 64.08 52.43 9.62 o 5 1 1 322.35 357.12 15.44 o 6 1 1 489.15 473.92 19.11 o 7 1 1 76.22 120.44 27.32 o 8 1 1 416.95 443.96 31.25 o 9 1 1 316.79 308.74 24.65 o 10 1 1 94.31 61.20 33.34 o 11 1 1 46.72 27.63 27.49 o 12 1 1 20.76 31.45 31.08 o -12 2 1 16.30 78.26 45.48 o -11 2 1 120.12 180.05 43.63 o -10 2 1 18.39 32.58 23.80 o -9 2 1 79.13 74.23 47.18 o -8 2 1 24.08 26.57 22.36 o -7 2 1 36.10 26.30 39.81 o -6 2 1 584.94 635.74 31.28 o -5 2 1 421.03 391.39 22.98 o -4 2 1 576.25 623.99 48.25 o -3 2 1 219.31 262.20 18.41 o -2 2 1 256.98 276.97 13.49 o -1 2 1 66.21 62.30 9.70 o 0 2 1 1825.11 1784.01 42.17 o 1 2 1 1751.40 1929.11 52.61 o 2 2 1 1430.42 1478.09 27.55 o 3 2 1 81.26 75.62 10.51 o 4 2 1 435.38 474.98 17.26 o 5 2 1 939.05 993.71 40.47 o 6 2 1 63.53 58.71 17.68 o 7 2 1 558.52 575.71 24.44 o 8 2 1 125.54 135.77 19.30 o 9 2 1 192.44 222.28 21.57 o 10 2 1 24.18 19.72 27.11 o 11 2 1 36.20 55.63 45.33 o -11 3 1 10.54 25.16 40.26 o -10 3 1 133.63 142.13 26.82 o -9 3 1 7.57 -9.27 27.67 o -8 3 1 42.09 59.95 24.93 o -7 3 1 51.42 71.03 25.14 o -6 3 1 338.92 363.49 28.81 o -5 3 1 4.27 14.46 18.53 o -4 3 1 1170.17 1174.67 47.71 o -3 3 1 51.81 71.97 12.98 o -2 3 1 229.85 245.90 15.12 o -1 3 1 453.92 434.38 16.42 o 0 3 1 1097.87 1166.53 46.10 o 1 3 1 62.65 87.36 14.32 o 2 3 1 2668.75 2821.90 57.49 o 3 3 1 522.35 565.88 19.20 o 4 3 1 75.36 105.63 15.61 o 5 3 1 76.82 84.55 14.93 o 6 3 1 216.08 237.70 19.30 o 7 3 1 12.04 60.78 29.14 o 8 3 1 179.39 219.86 27.03 o 9 3 1 35.00 53.35 31.13 o 10 3 1 11.99 74.77 54.97 o 11 3 1 8.91 106.78 61.37 o -10 4 1 5.16 38.82 54.08 o -9 4 1 12.35 38.28 29.46 o -8 4 1 126.42 101.92 21.45 o -7 4 1 20.00 31.80 18.17 o -6 4 1 270.34 217.15 21.21 o -5 4 1 256.96 255.92 21.61 o -4 4 1 184.61 207.45 18.98 o -3 4 1 82.84 95.01 16.29 o -2 4 1 622.28 629.64 24.96 o -1 4 1 58.28 52.16 12.71 o 0 4 1 192.05 176.97 12.02 o 1 4 1 494.16 492.94 23.48 o 2 4 1 122.49 156.76 22.76 o 3 4 1 51.72 65.50 35.98 o 4 4 1 164.92 151.35 22.15 o 5 4 1 13.73 22.09 26.69 o 6 4 1 79.08 27.83 30.33 o 7 4 1 161.45 140.38 33.09 o 8 4 1 35.40 1.19 48.48 o -9 5 1 20.29 68.60 49.92 o -8 5 1 4.30 23.89 29.21 o -7 5 1 31.35 18.75 24.68 o -6 5 1 77.80 56.86 27.04 o -5 5 1 7.23 -0.24 19.32 o -4 5 1 308.07 249.55 21.38 o -3 5 1 308.06 255.21 29.48 o -2 5 1 104.02 97.40 26.15 o -1 5 1 283.43 276.42 15.49 o 0 5 1 744.27 750.44 24.93 o 1 5 1 37.95 52.38 20.75 o 2 5 1 1090.82 1142.32 50.26 o 3 5 1 174.77 221.35 41.49 o -6 6 1 25.92 23.01 29.06 o -5 6 1 517.09 435.87 44.05 o -4 6 1 78.97 81.87 40.89 o -3 6 1 121.19 113.14 27.09 o -2 6 1 12.42 28.00 18.28 o -1 6 1 150.36 131.91 17.17 o 0 6 1 17.92 56.32 20.98 o 1 6 1 9.66 11.84 30.35 o 2 6 1 79.21 59.41 25.32 o 3 6 1 3.13 14.99 31.39 o 4 6 1 0.18 42.51 32.24 o 5 6 1 13.46 -13.19 36.87 o 6 6 1 84.11 107.92 40.58 o -2 7 1 37.39 134.88 41.58 o -1 7 1 165.57 111.30 64.39 o 0 7 1 297.89 272.69 45.69 o 1 7 1 28.16 65.84 40.00 o 2 7 1 453.15 527.91 123.47 o -2 -7 2 21.15 62.53 28.69 o -1 -7 2 5.97 -27.31 51.51 o 0 -7 2 165.57 167.80 54.88 o 1 -7 2 99.41 87.39 52.79 o -4 -6 2 202.13 234.99 67.93 o -3 -6 2 34.86 -25.22 50.36 o -2 -6 2 239.33 220.88 59.89 o -1 -6 2 81.09 53.25 22.64 o 0 -6 2 23.76 12.81 31.38 o 1 -6 2 71.22 76.57 35.47 o 2 -6 2 17.25 65.14 67.68 o 3 -6 2 15.58 -30.41 43.39 o 4 -6 2 79.47 49.51 31.46 o 5 -6 2 88.81 61.83 52.26 o 6 -6 2 4.92 65.38 67.37 o -8 -5 2 13.54 3.43 38.85 o -7 -5 2 2.10 -12.04 34.97 o -6 -5 2 4.27 -32.54 32.54 o -5 -5 2 37.67 87.99 32.76 o -4 -5 2 48.24 43.04 38.39 o -1 -5 2 69.32 65.64 23.99 o 0 -5 2 396.02 361.69 25.81 o 1 -5 2 51.99 119.54 35.45 o 2 -5 2 21.67 91.36 37.54 o 3 -5 2 696.74 701.57 83.83 o 4 -5 2 153.18 149.06 46.90 o 5 -5 2 13.68 43.03 55.04 o 7 -5 2 87.45 125.91 42.85 o 8 -5 2 14.95 72.30 45.56 o 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