#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180766 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/87/2008774.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_2008774_Fobs loop_ _publ_author_name 'Batey, R. A.' 'MacKay, D. B.' 'Lough, A. J.' _publ_section_title ; 3-Butyl-5-hydroxy-4-iodohexahydropyrrolo[1,2-c][1,3]oxazin-1-one ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1362 _journal_page_last 1363 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.672 _cell_angle_gamma 90.000 _cell_length_a 20.0869 _cell_length_b 13.7875 _cell_length_c 9.4187 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file fg1542sup2.hkl _cod_data_source_block k98135rr #BEGIN Tags that were not found in dictionaries: _shelx_title ' k98135rra in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 574.44 _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+1/2' '-x, -y, -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 4 0 0 66.09 93.05 21.47 o 5 0 0 52279.67 49164.93 2350.25 o 6 0 0 31212.30 28437.20 1295.89 o 7 0 0 108740.55 107339.52 5247.45 o 8 0 0 5537.24 5813.43 315.40 o 9 0 0 1615.12 1739.89 93.08 o 10 0 0 2220.16 2363.04 128.89 o 11 0 0 19884.13 19180.31 984.53 o 12 0 0 3339.99 3502.06 207.69 o 13 0 0 24506.92 23259.81 1085.36 o 14 0 0 29.34 150.30 64.41 o 15 0 0 255.76 322.08 78.73 o 16 0 0 5907.78 5952.67 308.02 o 17 0 0 10260.26 10636.13 652.22 o 18 0 0 8256.24 8447.34 609.01 o 19 0 0 1109.57 1159.62 136.00 o 20 0 0 6428.87 6467.84 393.94 o 21 0 0 1.04 200.40 135.99 o 22 0 0 4704.96 4991.11 307.92 o 23 0 0 3076.40 2613.21 257.74 o 4 1 0 4751.54 4692.40 143.50 o 5 1 0 53394.13 52681.05 1829.71 o 6 1 0 46063.05 43419.10 1447.79 o 7 1 0 21285.42 20122.51 799.71 o 8 1 0 4468.80 4127.59 136.15 o 9 1 0 7665.57 7271.05 279.66 o 10 1 0 3678.07 3337.97 121.77 o 11 1 0 584.34 544.01 42.95 o 12 1 0 64658.06 64605.17 2296.20 o 13 1 0 4283.66 4354.80 179.06 o 14 1 0 12074.85 11818.14 401.59 o 15 1 0 1806.25 1954.44 85.91 o 16 1 0 3348.77 3301.04 143.21 o 17 1 0 9752.69 9782.51 365.50 o 18 1 0 141.01 264.82 64.42 o 19 1 0 13074.70 14208.43 559.16 o 20 1 0 831.53 808.84 85.89 o 21 1 0 83.47 114.52 100.20 o 22 1 0 723.66 780.19 100.21 o 23 1 0 3762.47 3472.60 200.48 o 3 2 0 12798.60 12935.13 367.52 o 4 2 0 742.84 715.96 21.48 o 5 2 0 35520.00 34888.79 993.92 o 6 2 0 5029.80 4996.96 164.89 o 7 2 0 9391.81 8992.80 322.97 o 8 2 0 6867.31 6410.08 215.10 o 9 2 0 2381.38 2341.72 93.10 o 10 2 0 27733.38 27468.28 957.61 o 11 2 0 10018.17 9279.82 337.06 o 12 2 0 475.59 450.94 42.95 o 13 2 0 19521.86 19302.72 675.02 o 14 2 0 851.79 851.82 64.42 o 15 2 0 5173.97 5250.29 186.23 o 16 2 0 5183.47 5106.82 193.39 o 17 2 0 123.16 128.83 57.26 o 18 2 0 9528.39 10039.46 494.45 o 19 2 0 3967.21 4052.92 200.50 o 20 2 0 706.20 794.51 93.05 o 21 2 0 3269.67 3293.51 157.52 o 22 2 0 178.87 128.83 78.73 o 23 2 0 1914.12 1818.28 128.85 o 1 3 0 4827.34 5151.40 172.19 o 2 3 0 57548.84 58585.73 2256.12 o 3 3 0 22930.13 22634.43 939.49 o 4 3 0 68366.98 70210.83 1952.75 o 5 3 0 5101.90 5233.76 143.39 o 6 3 0 1458.65 1410.58 42.96 o 7 3 0 21214.79 20897.28 554.29 o 8 3 0 1631.69 1732.73 57.28 o 9 3 0 33522.05 33120.97 886.98 o 10 3 0 1779.56 1682.55 64.44 o 11 3 0 10212.09 9932.09 308.36 o 12 3 0 1755.66 1768.37 64.43 o 13 3 0 4870.54 4928.13 128.93 o 14 3 0 11869.64 11293.49 308.33 o 15 3 0 7238.75 7236.47 207.78 o 16 3 0 1809.48 1825.54 78.75 o 17 3 0 5879.47 6045.37 222.05 o 18 3 0 30.36 85.89 64.41 o 19 3 0 47.03 -35.79 57.26 o 20 3 0 8360.38 8725.91 315.22 o 21 3 0 26.86 -7.16 64.41 o 22 3 0 5243.78 4955.56 243.48 o 0 4 0 1230.49 1331.87 85.93 o 1 4 0 33100.51 33014.41 1696.02 o 2 4 0 33834.98 32926.30 1434.73 o 3 4 0 90098.46 93501.28 3371.48 o 4 4 0 18576.96 18798.46 489.58 o 5 4 0 18948.12 19021.89 604.55 o 6 4 0 1965.04 1940.62 71.61 o 7 4 0 7730.96 7888.00 236.64 o 8 4 0 55790.04 56404.90 1739.55 o 9 4 0 1086.50 1209.84 42.95 o 10 4 0 39290.25 39299.77 1226.09 o 11 4 0 110.34 121.67 28.63 o 12 4 0 178.66 186.09 35.79 o 13 4 0 1318.97 1245.61 57.27 o 14 4 0 19723.51 20681.63 610.18 o 15 4 0 10216.96 11109.93 301.04 o 16 4 0 8680.19 8749.27 272.30 o 17 4 0 3468.95 3408.35 121.73 o 18 4 0 426.26 393.66 50.10 o 19 4 0 5404.00 6008.73 207.69 o 20 4 0 103.81 64.42 64.42 o 21 4 0 11281.19 12189.52 437.13 o 22 4 0 209.30 207.56 71.57 o 1 5 0 69.73 157.46 71.57 o 2 5 0 55338.92 55232.37 1848.11 o 3 5 0 12544.21 12146.68 524.37 o 4 5 0 47684.27 48069.11 1899.56 o 5 5 0 5913.45 5971.00 179.20 o 6 5 0 46.70 28.63 14.31 o 7 5 0 22175.42 23096.35 884.72 o 8 5 0 5820.24 5919.06 200.65 o 9 5 0 43152.93 44425.96 1768.38 o 10 5 0 51.92 50.10 21.47 o 11 5 0 17325.98 17681.15 524.05 o 12 5 0 592.66 551.15 35.79 o 13 5 0 7710.54 7882.28 222.14 o 14 5 0 9947.45 10077.67 293.87 o 15 5 0 13106.31 13731.05 437.39 o 16 5 0 4061.73 4346.74 136.06 o 17 5 0 2025.31 2083.27 78.75 o 18 5 0 980.20 909.07 57.26 o 19 5 0 6.93 0.00 50.10 o 20 5 0 10807.93 12067.36 422.79 o 21 5 0 7.74 7.16 57.26 o 22 5 0 5721.29 5585.95 300.78 o 0 6 0 28739.45 29788.67 1716.22 o 1 6 0 10398.08 10764.83 480.83 o 2 6 0 2058.16 1954.93 107.41 o 3 6 0 43744.73 44347.31 1714.57 o 4 6 0 3347.86 3137.34 136.09 o 5 6 0 9878.79 9497.36 301.28 o 6 6 0 961.21 837.56 35.79 o 7 6 0 902.05 987.87 50.11 o 8 6 0 29126.62 30596.29 1223.56 o 9 6 0 1426.34 1381.69 71.59 o 10 6 0 10149.22 10353.11 466.03 o 11 6 0 4102.16 4153.95 164.73 o 12 6 0 222.43 200.41 71.57 o 13 6 0 7148.83 7780.91 286.59 o 14 6 0 2638.43 2756.53 128.88 o 15 6 0 2931.87 3050.15 121.72 o 16 6 0 8490.76 8963.42 300.93 o 17 6 0 379.29 429.45 42.94 o 18 6 0 493.76 558.29 50.10 o 19 6 0 2150.29 2312.33 100.22 o 20 6 0 286.67 300.61 50.10 o 21 6 0 4796.27 4647.38 186.18 o 1 7 0 24331.79 22999.24 877.94 o 2 7 0 15.63 21.47 78.73 o 3 7 0 8.23 28.63 42.94 o 4 7 0 13930.20 13803.50 602.96 o 5 7 0 2744.29 2613.82 128.90 o 6 7 0 14625.28 14922.08 387.59 o 7 7 0 11545.89 11727.13 322.77 o 8 7 0 3930.16 4010.81 143.24 o 9 7 0 2706.30 2620.72 114.57 o 10 7 0 3399.64 3315.59 150.38 o 11 7 0 1104.66 1023.65 78.74 o 12 7 0 20543.15 22656.59 811.21 o 13 7 0 1652.82 1732.44 100.22 o 14 7 0 3913.13 4017.29 157.54 o 15 7 0 3187.92 3222.05 171.84 o 16 7 0 95.31 135.99 78.73 o 17 7 0 4492.17 4668.99 207.67 o 18 7 0 1089.39 1166.76 114.53 o 19 7 0 5300.13 5492.79 315.10 o 20 7 0 792.80 815.99 121.68 o 21 7 0 59.17 85.89 171.77 o 0 8 0 69729.29 69379.88 4302.68 o 1 8 0 3688.70 3717.28 136.09 o 2 8 0 13750.02 13032.39 595.64 o 3 8 0 243.03 300.61 100.20 o 4 8 0 4127.86 4190.19 171.91 o 5 8 0 13926.05 13841.28 459.22 o 6 8 0 14501.15 14623.69 380.30 o 7 8 0 38369.95 39189.41 1102.20 o 8 8 0 186.37 193.25 28.63 o 9 8 0 278.85 264.83 64.42 o 10 8 0 301.41 221.88 71.57 o 11 8 0 8311.43 8792.48 365.46 o 12 8 0 223.34 193.25 78.73 o 13 8 0 16670.01 17653.35 767.54 o 14 8 0 2791.04 2584.67 128.88 o 15 8 0 3.12 100.20 93.04 o 16 8 0 3841.69 3838.01 207.65 o 17 8 0 2003.32 2133.33 143.18 o 18 8 0 13034.94 14170.47 616.42 o 19 8 0 722.89 751.56 107.37 o 20 8 0 808.10 536.83 171.79 o 1 9 0 33905.83 33703.59 1036.81 o 2 9 0 1858.45 1825.67 107.39 o 3 9 0 293.53 229.04 107.36 o 4 9 0 930.67 973.53 128.85 o 5 9 0 18916.01 18430.17 667.71 o 6 9 0 36449.56 37803.64 1209.49 o 7 9 0 16401.17 17199.94 437.71 o 8 9 0 571.03 522.52 35.79 o 9 9 0 58.89 71.57 64.41 o 10 9 0 5595.03 5766.11 214.89 o 11 9 0 31.05 93.04 64.41 o 12 9 0 22143.47 24212.15 1026.49 o 13 9 0 1655.38 1682.29 107.38 o 14 9 0 3751.03 3716.29 186.17 o 15 9 0 76.58 71.57 85.89 o 16 9 0 1122.87 1245.51 121.69 o 17 9 0 8384.20 8417.60 386.85 o 18 9 0 1187.78 1188.24 121.69 o 19 9 0 6374.52 6746.60 415.40 o 0 10 0 33787.13 32965.04 1763.03 o 1 10 0 187.15 307.77 71.57 o 2 10 0 2555.82 2541.83 121.72 o 3 10 0 290.00 372.19 78.73 o 4 10 0 2402.53 2062.03 164.68 o 5 10 0 15115.61 15530.98 946.92 o 6 10 0 3265.84 3222.29 171.86 o 7 10 0 11241.95 11154.78 301.09 o 8 10 0 9726.26 10076.86 286.68 o 9 10 0 4442.47 4347.06 157.55 o 10 10 0 72.12 71.57 71.57 o 11 10 0 3163.31 3086.00 136.04 o 12 10 0 1628.19 1517.63 114.54 o 13 10 0 9841.19 10196.92 408.45 o 14 10 0 27.58 114.51 107.36 o 15 10 0 527.97 486.72 107.36 o 16 10 0 993.53 966.32 128.84 o 17 10 0 1098.60 844.65 121.69 o 18 10 0 4584.82 4933.68 565.69 o 1 11 0 3109.89 2849.85 150.37 o 2 11 0 2806.09 3043.04 164.68 o 3 11 0 3358.87 3222.29 150.37 o 4 11 0 12441.51 12640.57 630.95 o 5 11 0 1104.29 1059.42 164.64 o 6 11 0 2700.40 2591.86 179.00 o 7 11 0 3758.51 3809.55 121.73 o 8 11 0 4.29 64.41 42.94 o 9 11 0 2349.45 2290.99 93.07 o 10 11 0 27.57 114.51 85.89 o 11 11 0 3999.23 4289.25 186.18 o 12 11 0 3024.75 2785.15 164.67 o 13 11 0 851.47 744.42 100.21 o 14 11 0 1939.72 1818.32 136.02 o 15 11 0 345.70 407.97 114.52 o 16 11 0 460.36 257.67 157.47 o 17 11 0 2467.50 2562.93 357.95 o 0 12 0 346.16 257.67 150.31 o 1 12 0 5345.90 5378.94 207.71 o 2 12 0 1830.11 2162.00 128.86 o 3 12 0 11102.28 10773.27 422.90 o 4 12 0 1590.94 1682.29 136.01 o 5 12 0 4235.99 4318.17 243.48 o 6 12 0 761.61 894.73 143.16 o 7 12 0 3000.82 2828.16 107.40 o 8 12 0 12870.71 13419.74 494.64 o 9 12 0 310.31 300.61 42.94 o 10 12 0 11027.87 10692.59 508.83 o 11 12 0 0.28 -57.26 93.04 o 12 12 0 23.93 50.10 93.04 o 13 12 0 786.31 765.88 128.84 o 14 12 0 4011.49 3365.34 264.93 o 15 12 0 4406.75 4081.50 458.27 o 1 13 0 3.00 78.73 107.36 o 2 13 0 10889.21 10872.35 487.36 o 3 13 0 2505.03 2405.56 157.51 o 4 13 0 12141.74 13017.05 508.93 o 5 13 0 4210.62 4138.98 186.18 o 6 13 0 1525.38 1574.87 136.01 o 7 13 0 4422.14 4318.05 179.02 o 8 13 0 1125.73 1130.98 71.58 o 9 13 0 13566.18 15003.50 559.14 o 10 13 0 20.48 21.47 121.67 o 11 13 0 2702.81 2613.15 178.98 o 12 13 0 76.80 -42.94 121.67 o 13 13 0 2030.55 1517.65 214.76 o 14 13 0 1525.05 1181.12 272.02 o 0 14 0 1.90 0.00 178.93 o 1 14 0 2308.01 2169.21 164.66 o 2 14 0 1157.11 1123.83 143.16 o 3 14 0 7301.43 7378.23 343.84 o 4 14 0 2391.56 2477.07 164.66 o 5 14 0 2158.01 1940.07 171.81 o 6 14 0 20.49 -28.63 135.99 o 7 14 0 851.02 658.52 71.58 o 8 14 0 4323.77 4138.84 179.02 o 9 14 0 1.57 -21.47 50.10 o 10 14 0 6692.95 6711.13 673.26 o 11 14 0 7.14 -157.46 236.19 o 12 14 0 12.71 128.83 243.34 o 1 15 0 1815.83 1825.45 157.49 o 2 15 0 1509.27 1574.84 171.80 o 3 15 0 767.68 823.14 136.00 o 4 15 0 1231.72 1209.72 164.64 o 5 15 0 162.03 164.62 150.30 o 6 15 0 2991.46 2942.55 214.78 o 7 15 0 769.78 880.40 93.05 o 8 15 0 127.41 114.52 64.42 o 9 15 0 1576.73 1596.31 85.90 o 0 16 0 7234.63 7162.68 658.97 o 1 16 0 8.11 64.41 157.46 o 2 16 0 430.13 486.71 164.62 o 3 16 0 21.35 14.31 164.61 o 4 16 0 476.30 579.76 171.78 o 5 16 0 1216.03 858.97 178.95 o -23 1 1 49.73 -42.94 100.20 o -22 1 1 1740.35 1882.69 121.70 o -21 1 1 269.11 229.04 78.73 o -20 1 1 57.91 35.79 71.57 o -19 1 1 965.55 994.97 78.74 o -18 1 1 3324.53 3093.25 150.37 o -17 1 1 3709.16 3465.85 164.70 o -16 1 1 1080.94 916.26 64.42 o -15 1 1 2705.96 2663.58 114.56 o -14 1 1 3960.05 3931.86 128.91 o -13 1 1 959.38 966.38 57.27 o -12 1 1 6484.95 6377.79 243.65 o -11 1 1 5421.20 5252.12 157.64 o -10 1 1 382.50 365.05 35.79 o -9 1 1 3953.89 4255.59 121.79 o -8 1 1 8439.79 7827.00 236.75 o -7 1 1 16615.04 15864.91 489.26 o -6 1 1 3887.47 3856.03 107.51 o -5 1 1 23420.78 23037.85 773.47 o -4 1 1 2001.07 1934.41 64.48 o 3 1 1 15591.50 14631.49 367.95 o 4 1 1 18542.09 17523.93 490.58 o 5 1 1 926.66 844.83 35.80 o 6 1 1 1263.61 1023.89 50.12 o 7 1 1 16859.47 15892.83 503.39 o 8 1 1 3299.07 3044.34 100.28 o 9 1 1 208.64 114.52 42.94 o 10 1 1 8743.99 8296.00 286.81 o 11 1 1 3448.47 3380.42 128.91 o 12 1 1 192.78 128.83 42.94 o 13 1 1 3581.31 3537.75 143.23 o 14 1 1 7829.80 7868.17 279.47 o 15 1 1 360.55 329.25 57.26 o 16 1 1 1855.11 1825.55 107.39 o 17 1 1 762.72 765.89 71.58 o 18 1 1 3717.68 4045.69 186.17 o 19 1 1 177.64 178.93 85.89 o 20 1 1 459.26 501.03 85.89 o 21 1 1 1021.63 880.43 93.05 o 22 1 1 1.76 85.89 78.73 o -23 2 1 2527.97 2548.63 157.50 o -22 2 1 551.54 450.93 93.05 o -21 2 1 800.55 794.52 78.74 o -20 2 1 3751.18 3773.51 179.01 o -19 2 1 794.75 909.05 85.89 o -18 2 1 46.41 14.31 64.41 o -17 2 1 11026.55 11490.31 501.76 o -16 2 1 5443.92 5257.50 265.02 o -15 2 1 1884.33 1868.56 85.91 o -14 2 1 4835.26 4713.13 179.07 o -13 2 1 14075.22 14012.32 459.18 o -12 2 1 18979.96 19328.57 553.07 o -11 2 1 65.77 35.79 35.79 o -10 2 1 3867.94 3746.40 121.78 o -9 2 1 18898.46 19297.93 639.91 o -8 2 1 132.58 221.88 28.63 o -7 2 1 299.29 307.79 21.47 o -6 2 1 42277.62 42677.50 1263.12 o -5 2 1 28582.78 28842.94 1121.59 o -4 2 1 101.55 143.15 14.31 o -3 2 1 4967.37 5094.48 172.21 o 2 2 1 25681.58 24683.92 652.63 o 3 2 1 1706.98 1819.31 50.14 o 4 2 1 8250.97 7862.34 201.05 o 5 2 1 21563.29 20259.73 569.58 o 6 2 1 6203.87 6281.45 172.09 o 7 2 1 9882.08 9924.84 294.23 o 8 2 1 30261.04 29481.64 865.20 o 9 2 1 22939.73 23249.93 676.20 o 10 2 1 5706.50 5861.38 157.64 o 11 2 1 3999.14 3975.22 128.93 o 12 2 1 14242.91 14285.53 380.28 o 13 2 1 1031.52 959.22 57.27 o 14 2 1 852.68 880.45 57.26 o 15 2 1 10370.73 10694.60 329.73 o 16 2 1 3862.98 4074.59 136.06 o 17 2 1 2224.36 2061.86 100.23 o 18 2 1 2860.35 2906.84 114.56 o 19 2 1 5412.09 5457.29 214.85 o 20 2 1 725.54 672.83 85.89 o 21 2 1 66.84 85.89 71.57 o 22 2 1 878.33 773.04 121.68 o -23 3 1 86.81 114.52 78.73 o -22 3 1 1569.82 1481.79 93.06 o -21 3 1 589.90 608.40 78.73 o -20 3 1 274.30 229.04 71.57 o -19 3 1 767.70 758.73 78.74 o -18 3 1 4990.36 4726.76 186.21 o -17 3 1 1189.12 1045.11 71.58 o -16 3 1 3535.76 3737.92 143.22 o -15 3 1 4367.77 4060.78 222.02 o -14 3 1 1848.38 1847.09 85.91 o -13 3 1 1140.89 1102.42 64.43 o -12 3 1 2414.58 2391.54 85.92 o -11 3 1 10405.03 10592.66 337.07 o -10 3 1 11496.48 12153.72 330.03 o -9 3 1 4557.42 4979.44 150.46 o -8 3 1 10978.26 11038.12 308.61 o -7 3 1 4716.85 4493.40 164.83 o -6 3 1 4564.99 4715.99 157.68 o -5 3 1 5955.93 6232.14 186.46 o -4 3 1 15078.15 14935.17 647.79 o -3 3 1 25777.73 22625.06 846.27 o -2 3 1 29.52 21.47 35.79 o -1 3 1 15117.20 15178.67 944.16 o 0 3 1 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