#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203826.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_2203826_Fobs loop_ _publ_author_name 'Feng, Chen-Guo' 'Fang, Hua' 'Huang, Pei-Qiang' _publ_section_title ; (2S,3S)-3-Hydroxy-1-(4-methoxybenzyl)piperidine-2-carboxamide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1075 _journal_page_last o1077 _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 95.334 _cell_angle_gamma 90.000 _cell_length_a 6.0743 _cell_length_b 7.2436 _cell_length_c 15.9156 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn6244Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 81.93 _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 1 0 0 571.48 544.60 11.21 o 2 0 0 3.00 2.90 0.50 o 3 0 0 107.75 109.25 1.53 o 4 0 0 73.67 67.79 1.24 o 5 0 0 13.82 12.51 0.91 o 6 0 0 58.01 60.88 1.66 o 7 0 0 3.83 7.54 1.15 o 1 1 0 3591.86 3646.22 24.53 o 2 1 0 431.82 430.87 3.15 o 3 1 0 66.37 70.77 0.81 o 4 1 0 238.42 236.41 2.09 o 5 1 0 79.19 69.70 1.05 o 6 1 0 42.28 41.71 1.05 o 7 1 0 16.94 18.34 1.01 o 0 2 0 6712.61 6661.57 62.78 o 1 2 0 2150.07 2186.06 17.42 o 2 2 0 466.67 466.74 3.45 o 3 2 0 151.67 158.33 1.46 o 4 2 0 38.35 35.79 0.60 o 5 2 0 26.24 25.95 0.70 o 6 2 0 2.43 3.88 0.39 o 1 3 0 483.10 514.28 4.07 o 2 3 0 150.46 150.39 1.40 o 3 3 0 21.74 22.42 0.45 o 4 3 0 105.43 97.03 1.39 o 5 3 0 68.06 57.70 1.26 o 6 3 0 33.99 29.25 1.26 o 0 4 0 193.85 231.37 2.87 o 1 4 0 218.47 221.11 1.97 o 2 4 0 539.98 534.74 4.66 o 3 4 0 118.86 113.30 2.24 o 4 4 0 46.59 46.35 1.09 o 5 4 0 8.57 10.90 0.75 o 6 4 0 1.24 3.33 0.46 o 1 5 0 270.86 276.52 3.26 o 2 5 0 122.45 115.35 1.54 o 3 5 0 175.29 157.11 2.49 o 4 5 0 256.94 239.66 3.68 o 5 5 0 18.15 19.18 0.93 o 0 6 0 23.73 20.99 2.45 o 1 6 0 52.54 49.33 1.00 o 2 6 0 0.24 0.59 0.26 o 3 6 0 95.98 93.80 2.02 o 4 6 0 54.12 47.09 1.46 o 5 6 0 28.59 27.37 1.16 o 1 7 0 24.84 25.46 0.76 o 2 7 0 6.12 9.65 0.72 o 3 7 0 53.57 51.65 1.53 o 4 7 0 7.80 9.25 0.77 o 0 8 0 3.37 6.68 0.83 o 1 8 0 23.68 25.29 1.08 o 2 8 0 25.20 27.92 1.12 o -7 0 1 4.80 6.93 1.09 o -6 0 1 0.02 1.48 0.34 o -5 0 1 75.27 71.73 1.40 o -4 0 1 39.92 43.84 0.96 o -3 0 1 277.14 281.72 3.20 o -2 0 1 1934.45 1938.69 18.52 o -1 0 1 1162.50 1147.93 11.07 o 1 0 1 5114.66 4887.87 48.80 o 2 0 1 49.79 53.03 0.82 o 3 0 1 105.82 108.35 1.71 o 4 0 1 39.78 37.21 0.87 o 5 0 1 59.29 55.89 1.59 o 6 0 1 248.02 236.46 3.92 o 7 0 1 16.15 22.49 1.29 o -7 1 1 21.46 24.48 1.11 o -6 1 1 54.73 51.31 1.18 o -5 1 1 10.97 11.26 0.41 o -4 1 1 0.19 0.99 0.17 o -3 1 1 588.42 649.44 4.72 o -2 1 1 893.35 912.46 6.34 o -1 1 1 2943.59 2999.14 20.24 o 0 1 1 1554.69 1590.05 12.92 o 1 1 1 677.60 699.95 4.93 o 2 1 1 602.09 674.36 4.77 o 3 1 1 20.65 20.33 0.42 o 4 1 1 124.08 133.38 1.61 o 5 1 1 220.96 211.31 2.39 o 6 1 1 18.29 20.06 0.73 o 7 1 1 4.68 9.17 0.72 o -7 2 1 3.43 7.14 0.69 o -6 2 1 4.64 6.80 0.56 o -5 2 1 1.84 3.24 0.35 o -4 2 1 2.74 3.24 0.23 o -3 2 1 141.60 143.60 1.44 o -2 2 1 317.12 328.37 2.53 o -1 2 1 41.95 42.78 0.51 o 0 2 1 637.57 656.80 4.94 o 1 2 1 812.27 784.50 7.25 o 2 2 1 147.43 153.43 1.34 o 3 2 1 167.32 169.19 1.54 o 4 2 1 5.24 5.29 0.38 o 5 2 1 142.01 133.12 2.02 o 6 2 1 10.12 11.57 0.58 o -6 3 1 20.52 18.46 0.86 o -5 3 1 40.78 37.10 1.15 o -4 3 1 33.81 34.61 0.76 o -3 3 1 9.86 8.69 0.49 o -2 3 1 92.89 102.72 1.06 o -1 3 1 164.20 184.33 1.60 o 0 3 1 153.67 166.21 1.58 o 1 3 1 1077.64 1083.03 7.58 o 2 3 1 355.30 341.77 3.63 o 3 3 1 20.44 20.54 0.47 o 4 3 1 90.03 85.84 1.49 o 5 3 1 52.65 48.52 1.16 o 6 3 1 13.87 17.19 0.83 o -6 4 1 13.25 14.85 0.81 o -5 4 1 32.69 31.02 1.11 o -4 4 1 38.45 39.01 1.19 o -3 4 1 68.06 67.27 1.59 o -2 4 1 158.30 162.92 1.57 o -1 4 1 180.63 181.54 1.69 o 0 4 1 451.82 469.17 3.62 o 1 4 1 305.17 300.61 2.50 o 2 4 1 267.58 252.41 2.40 o 3 4 1 272.05 254.37 2.81 o 4 4 1 46.10 43.71 1.19 o 5 4 1 11.85 11.25 0.68 o 6 4 1 6.84 9.22 0.71 o -5 5 1 5.46 7.68 1.09 o -4 5 1 120.03 108.12 2.21 o -3 5 1 55.75 51.52 1.17 o -2 5 1 37.70 39.24 0.86 o -1 5 1 19.67 23.58 0.58 o 0 5 1 15.68 14.12 0.43 o 1 5 1 28.33 28.16 0.57 o 2 5 1 723.30 696.55 7.01 o 3 5 1 418.56 390.72 5.57 o 4 5 1 66.58 63.21 1.40 o 5 5 1 15.33 17.18 0.88 o -5 6 1 8.49 10.88 0.85 o -4 6 1 6.11 5.82 0.62 o -3 6 1 3.86 3.98 0.52 o -2 6 1 107.30 98.93 1.56 o -1 6 1 3.55 3.64 0.34 o 0 6 1 9.97 10.41 0.39 o 1 6 1 230.29 212.42 2.72 o 2 6 1 268.80 253.74 3.20 o 3 6 1 6.42 5.99 0.76 o 4 6 1 37.39 37.29 1.31 o 5 6 1 6.66 10.50 0.82 o -4 7 1 0.25 2.28 0.42 o -3 7 1 9.11 10.19 0.76 o -2 7 1 18.70 20.18 0.79 o -1 7 1 29.12 29.01 0.81 o 0 7 1 11.96 11.86 0.59 o 1 7 1 26.88 29.42 0.83 o 2 7 1 12.33 12.33 0.63 o 3 7 1 56.66 49.38 1.50 o 4 7 1 3.52 6.63 0.75 o -2 8 1 26.45 29.13 1.13 o -1 8 1 0.30 2.87 0.58 o 0 8 1 1.92 4.09 0.55 o 1 8 1 3.62 7.80 0.95 o 2 8 1 46.75 45.61 1.43 o -6 0 2 15.70 13.01 0.62 o -5 0 2 0.15 1.21 0.33 o -4 0 2 124.17 130.57 1.91 o -3 0 2 310.40 353.97 3.89 o -2 0 2 564.12 551.80 5.56 o -1 0 2 4435.73 4304.90 60.98 o 0 0 2 1122.51 1082.95 11.96 o 1 0 2 194.93 192.99 2.08 o 2 0 2 67.87 63.74 0.95 o 3 0 2 353.89 374.13 4.11 o 4 0 2 11.89 11.76 0.48 o 5 0 2 455.37 449.67 6.04 o 6 0 2 0.04 1.22 0.41 o 7 0 2 24.19 30.91 1.58 o -7 1 2 2.99 6.00 0.60 o -6 1 2 20.51 21.47 0.74 o -5 1 2 27.60 27.19 0.58 o -4 1 2 489.78 531.69 4.08 o -3 1 2 265.31 287.18 2.32 o -2 1 2 828.14 832.67 5.81 o -1 1 2 928.86 935.55 7.51 o 0 1 2 915.10 921.90 6.34 o 1 1 2 1798.85 1790.59 13.93 o 2 1 2 52.68 46.99 0.60 o 3 1 2 128.10 133.74 1.27 o 4 1 2 318.92 320.67 3.74 o 5 1 2 238.36 244.90 2.72 o 6 1 2 54.66 60.23 1.32 o 7 1 2 9.56 11.64 0.75 o -7 2 2 2.02 3.90 0.45 o -6 2 2 18.09 18.83 0.83 o -5 2 2 31.54 29.08 0.66 o -4 2 2 108.41 112.58 2.22 o -3 2 2 166.26 176.17 1.58 o -2 2 2 70.05 64.29 0.70 o -1 2 2 338.19 326.06 2.46 o 0 2 2 1176.39 1178.72 8.60 o 1 2 2 784.73 809.69 6.11 o 2 2 2 1669.45 1773.56 14.00 o 3 2 2 99.29 100.90 1.05 o 4 2 2 295.05 291.50 2.98 o 5 2 2 35.53 34.40 0.93 o 6 2 2 13.09 12.67 0.67 o -6 3 2 42.73 36.42 1.26 o -5 3 2 58.86 56.40 1.45 o -4 3 2 53.61 53.67 1.04 o -3 3 2 33.39 34.88 0.67 o -2 3 2 229.48 239.92 2.01 o -1 3 2 36.25 41.92 0.72 o 0 3 2 238.72 267.44 2.16 o 1 3 2 434.66 467.75 3.51 o 2 3 2 21.27 21.88 0.46 o 3 3 2 58.89 48.43 3.39 o 4 3 2 76.58 72.82 1.20 o 5 3 2 76.25 69.45 1.42 o 6 3 2 10.48 11.84 0.59 o -6 4 2 0.74 2.02 0.37 o -5 4 2 61.07 57.38 1.55 o -4 4 2 88.04 80.89 1.51 o -3 4 2 72.01 72.23 1.37 o -2 4 2 2.95 2.64 0.25 o -1 4 2 112.54 114.91 1.22 o 0 4 2 712.07 746.84 5.48 o 1 4 2 565.22 598.75 4.51 o 2 4 2 50.31 43.01 0.86 o 3 4 2 201.51 189.83 2.74 o 4 4 2 40.77 37.59 1.00 o 5 4 2 24.35 23.37 0.97 o 6 4 2 30.99 29.23 1.15 o -5 5 2 4.18 6.46 0.62 o -4 5 2 21.37 19.51 0.88 o -3 5 2 37.38 34.24 1.06 o -2 5 2 29.76 30.03 0.67 o -1 5 2 1.14 1.15 0.23 o 0 5 2 94.89 101.45 1.28 o 1 5 2 99.35 95.18 1.37 o 2 5 2 2.12 2.49 0.27 o 3 5 2 77.74 71.36 1.44 o 4 5 2 29.78 27.79 0.91 o 5 5 2 4.33 6.44 0.62 o -5 6 2 25.80 24.32 1.08 o -4 6 2 7.46 9.92 0.96 o -3 6 2 5.66 7.79 0.67 o -2 6 2 4.32 3.81 0.42 o -1 6 2 29.50 27.18 0.68 o 0 6 2 192.48 184.90 2.41 o 1 6 2 95.49 92.24 1.33 o 2 6 2 108.98 95.78 1.71 o 3 6 2 51.84 45.74 1.19 o 4 6 2 32.09 30.16 1.17 o 5 6 2 4.11 6.98 0.70 o -4 7 2 0.39 1.84 0.37 o -3 7 2 1.20 3.07 0.47 o -2 7 2 20.05 21.63 0.82 o -1 7 2 80.89 76.66 1.54 o 0 7 2 35.94 33.29 0.96 o 1 7 2 32.35 30.38 0.93 o 2 7 2 14.35 12.67 0.63 o 3 7 2 42.83 37.94 1.31 o 4 7 2 8.15 10.49 0.83 o -2 8 2 2.42 6.40 0.70 o -1 8 2 15.17 18.09 0.88 o 0 8 2 0.48 1.30 0.54 o 1 8 2 5.93 8.70 0.93 o 2 8 2 4.49 6.31 0.61 o -7 0 3 0.24 2.51 0.61 o -6 0 3 13.08 11.90 0.68 o -5 0 3 11.85 13.17 0.79 o -4 0 3 0.53 0.58 0.23 o -3 0 3 174.66 182.15 2.26 o -2 0 3 53.83 56.69 0.88 o -1 0 3 1056.52 966.62 9.37 o 0 0 3 62.80 62.22 0.79 o 1 0 3 304.52 300.93 3.12 o 2 0 3 42.64 39.87 0.72 o 3 0 3 1.26 2.43 0.25 o 4 0 3 9.64 8.26 0.48 o 5 0 3 5.51 7.73 0.93 o 6 0 3 3.96 5.99 1.15 o -7 1 3 2.00 3.61 0.56 o -6 1 3 3.19 4.84 0.45 o -5 1 3 7.62 8.20 0.40 o -4 1 3 11.51 12.36 0.35 o -3 1 3 25.15 24.94 0.44 o -2 1 3 165.06 178.81 1.38 o -1 1 3 826.07 821.78 6.63 o 0 1 3 199.24 205.58 1.56 o 1 1 3 480.62 485.77 3.71 o 2 1 3 1111.43 1172.71 8.12 o 3 1 3 150.18 164.00 1.49 o 4 1 3 49.90 47.22 0.82 o 5 1 3 31.53 28.56 0.74 o 6 1 3 73.03 69.90 1.46 o -7 2 3 0.89 3.46 0.41 o -6 2 3 16.79 17.19 0.79 o -5 2 3 1.45 1.58 0.24 o -4 2 3 53.46 50.63 1.09 o -3 2 3 320.74 357.87 2.82 o 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1.06 o -1 5 3 42.81 41.10 1.24 o 0 5 3 117.45 107.11 1.72 o 1 5 3 59.48 61.93 1.03 o 2 5 3 9.04 7.30 0.41 o 3 5 3 4.48 4.64 0.38 o 4 5 3 26.65 26.36 0.89 o 5 5 3 6.62 8.58 0.60 o -5 6 3 4.55 5.46 0.59 o -4 6 3 1.14 2.18 0.42 o -3 6 3 9.74 10.49 0.62 o -2 6 3 6.77 7.95 0.54 o -1 6 3 109.74 96.84 2.80 o 0 6 3 36.52 36.76 0.95 o 1 6 3 148.33 143.03 1.77 o 2 6 3 6.86 6.26 0.48 o 3 6 3 42.53 37.89 1.07 o 4 6 3 13.66 13.72 0.68 o -4 7 3 2.45 3.48 0.55 o -3 7 3 8.19 10.05 0.76 o -2 7 3 38.13 38.13 1.10 o -1 7 3 9.42 11.11 0.69 o 0 7 3 51.28 45.57 1.04 o 1 7 3 12.25 13.50 0.56 o 2 7 3 14.95 15.97 0.71 o 3 7 3 4.81 8.40 0.72 o -2 8 3 25.44 25.55 1.07 o -1 8 3 14.78 17.07 0.87 o 0 8 3 0.78 2.73 0.48 o 1 8 3 4.24 7.14 0.80 o 2 8 3 1.15 3.54 0.40 o -7 0 4 21.21 18.95 1.63 o -6 0 4 9.78 9.07 0.77 o -5 0 4 48.31 47.64 1.12 o -4 0 4 103.62 97.41 1.58 o -3 0 4 308.95 363.21 4.02 o -2 0 4 48.30 48.30 0.81 o -1 0 4 111.25 120.31 1.43 o 0 0 4 18.56 18.44 0.37 o 1 0 4 2364.29 2342.00 22.31 o 2 0 4 680.81 686.62 6.92 o 3 0 4 401.25 435.01 5.20 o 4 0 4 73.32 73.04 1.98 o 5 0 4 66.92 62.19 1.58 o 6 0 4 5.51 6.00 0.95 o -7 1 4 0.09 1.97 0.58 o -6 1 4 8.18 8.79 0.44 o -5 1 4 3.51 3.92 0.31 o -4 1 4 38.17 37.34 1.07 o -3 1 4 51.84 54.66 0.69 o -2 1 4 317.72 322.04 2.46 o -1 1 4 199.00 190.96 1.64 o 0 1 4 703.33 692.47 4.84 o 1 1 4 230.39 221.78 1.74 o 2 1 4 146.22 158.96 1.51 o 3 1 4 276.71 306.29 2.47 o 4 1 4 23.54 24.14 0.74 o 5 1 4 36.46 32.86 0.89 o 6 1 4 32.34 31.19 0.93 o -6 2 4 27.06 24.66 0.94 o -5 2 4 20.69 18.36 0.76 o -4 2 4 107.04 97.24 2.52 o -3 2 4 41.78 49.26 0.70 o -2 2 4 106.51 123.11 1.25 o -1 2 4 366.53 365.72 2.99 o 0 2 4 866.49 864.24 6.46 o 1 2 4 831.86 894.23 6.29 o 2 2 4 295.44 292.65 2.79 o 3 2 4 291.50 320.88 3.14 o 4 2 4 99.08 88.46 1.92 o 5 2 4 59.58 53.52 1.08 o 6 2 4 1.20 2.63 0.32 o -6 3 4 5.67 8.40 0.66 o -5 3 4 0.92 1.42 0.27 o -4 3 4 32.20 31.25 0.75 o -3 3 4 12.41 12.32 0.89 o -2 3 4 235.79 232.12 2.17 o -1 3 4 279.81 318.10 2.52 o 0 3 4 330.47 368.64 2.91 o 1 3 4 93.65 94.06 1.29 o 2 3 4 303.37 316.46 2.81 o 3 3 4 76.97 70.67 1.52 o 4 3 4 3.49 3.84 0.33 o 5 3 4 23.25 24.65 0.73 o 6 3 4 9.24 11.56 0.70 o -6 4 4 5.59 7.10 0.62 o -5 4 4 36.46 31.22 1.17 o -4 4 4 4.46 3.96 0.41 o -3 4 4 10.05 9.93 0.43 o -2 4 4 9.70 7.83 0.37 o -1 4 4 125.61 113.40 1.21 o 0 4 4 15.95 15.67 0.39 o 1 4 4 49.71 50.91 0.81 o 2 4 4 40.34 43.82 0.87 o 3 4 4 36.20 33.40 0.85 o 4 4 4 1.52 1.97 0.28 o 5 4 4 7.82 8.90 0.59 o 6 4 4 31.34 35.56 1.11 o -5 5 4 2.82 4.16 0.49 o -4 5 4 5.36 4.86 0.44 o -3 5 4 4.11 4.53 0.46 o -2 5 4 10.31 10.16 0.45 o -1 5 4 77.56 75.40 1.19 o 0 5 4 49.36 45.96 1.29 o 1 5 4 119.43 114.13 1.91 o 2 5 4 1.09 1.24 0.22 o 3 5 4 2.94 3.14 0.33 o 4 5 4 16.44 17.54 0.73 o 5 5 4 9.42 11.95 0.70 o -5 6 4 2.62 3.59 0.51 o -4 6 4 0.55 1.39 0.34 o -3 6 4 19.95 17.75 0.74 o -2 6 4 4.40 5.09 0.46 o -1 6 4 18.71 16.19 0.93 o 0 6 4 21.42 20.43 0.70 o 1 6 4 24.99 25.41 0.72 o 2 6 4 14.27 13.72 0.55 o 3 6 4 11.07 12.10 0.62 o 4 6 4 24.61 25.46 1.10 o -4 7 4 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