#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010774.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_2010774_Fobs loop_ _publ_author_name '\,Sim\,sek, Rahime' 'Linden, Anthony' '\,Safak, Cihat' _publ_section_title ; (+-)-9-(2-Bromophenyl)-7,7-dimethyl-1,3,4,5,6,7,8,9-octahydrofuro[3,4-b]quinoline-1,8-dione ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 351 _journal_page_last 353 _journal_volume 56 _journal_year 2000 _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 113.107 _cell_angle_gamma 90.000 _cell_length_a 11.7244 _cell_length_b 10.9109 _cell_length_c 14.2184 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7685 _[local]_cod_data_source_file sk1350Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RA1 (L9839)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.15 _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 2 0 0 44.16 38.18 8.30 o 3 0 0 2596.08 2236.47 39.05 o 4 0 0 1284.42 1370.48 41.66 o 5 0 0 8883.80 8192.48 83.93 o 6 0 0 4743.24 4290.06 78.05 o 7 0 0 3188.03 2912.03 80.06 o 8 0 0 2167.25 2208.30 83.67 o 9 0 0 240.80 331.19 38.89 o 10 0 0 1.80 -77.11 85.21 o 11 0 0 232.52 284.43 50.75 o 12 0 0 19.83 112.14 54.86 o 13 0 0 6.39 -27.12 126.10 o 1 1 0 2185.47 2219.32 22.59 o 2 1 0 7566.23 7159.90 49.30 o 3 1 0 62.85 51.67 13.27 o 4 1 0 4731.91 4409.94 59.72 o 5 1 0 3234.37 2962.49 61.64 o 6 1 0 525.88 475.99 38.09 o 7 1 0 656.16 750.51 63.51 o 8 1 0 34.89 -15.39 66.92 o 9 1 0 295.86 207.36 39.60 o 10 1 0 592.99 503.70 46.65 o 11 1 0 40.27 52.71 57.26 o 12 1 0 15.47 96.44 111.37 o 13 1 0 0.50 -51.29 126.73 o 0 2 0 800.13 856.64 23.12 o 1 2 0 998.66 928.98 25.51 o 2 2 0 12.66 18.38 11.97 o 3 2 0 74.41 52.72 14.74 o 4 2 0 4355.65 4533.66 63.98 o 5 2 0 297.73 327.74 32.31 o 6 2 0 285.78 279.21 27.29 o 7 2 0 821.35 819.76 68.93 o 8 2 0 376.43 446.06 42.81 o 9 2 0 19.13 4.82 79.95 o 10 2 0 34.82 59.11 88.78 o 11 2 0 678.82 758.65 74.46 o 12 2 0 181.68 223.57 57.65 o 13 2 0 6.69 -123.34 125.61 o 1 3 0 111.36 127.04 13.98 o 2 3 0 2766.96 2788.07 47.18 o 3 3 0 433.92 372.74 36.50 o 4 3 0 2397.03 2717.45 59.14 o 5 3 0 189.83 189.61 24.22 o 6 3 0 647.07 648.78 61.15 o 7 3 0 172.64 161.98 32.94 o 8 3 0 11.57 -20.89 73.99 o 9 3 0 357.02 284.61 43.62 o 10 3 0 58.77 -64.56 96.94 o 11 3 0 39.20 -107.79 107.79 o 12 3 0 1.37 -115.93 115.93 o 13 3 0 35.16 18.06 127.62 o 0 4 0 552.14 476.97 36.93 o 1 4 0 420.20 419.28 36.79 o 2 4 0 939.37 900.64 42.93 o 3 4 0 692.17 646.95 45.85 o 4 4 0 1027.44 1121.93 56.48 o 5 4 0 90.27 84.74 26.65 o 6 4 0 328.19 387.63 36.61 o 7 4 0 47.74 62.24 34.59 o 8 4 0 1.79 -11.35 76.78 o 9 4 0 16.55 67.55 87.64 o 10 4 0 110.09 155.79 50.46 o 11 4 0 153.39 82.49 111.05 o 12 4 0 95.61 109.42 61.50 o 13 4 0 29.97 -64.25 135.00 o 1 5 0 213.87 220.50 21.97 o 2 5 0 2692.65 2693.88 63.49 o 3 5 0 4391.35 4290.19 77.63 o 4 5 0 2479.70 2327.02 70.44 o 5 5 0 37.38 -51.69 61.04 o 6 5 0 40.94 58.72 66.79 o 7 5 0 267.10 247.01 38.42 o 8 5 0 1375.50 1188.48 98.12 o 9 5 0 591.38 541.74 49.95 o 10 5 0 131.90 125.61 52.96 o 11 5 0 24.52 61.66 82.37 o 12 5 0 60.64 -26.58 130.67 o 13 5 0 2.68 1.69 142.47 o 0 6 0 286.19 230.93 25.85 o 1 6 0 2359.82 2213.54 67.03 o 2 6 0 1558.72 1528.19 64.80 o 3 6 0 154.62 170.77 28.79 o 4 6 0 12.17 -12.78 61.92 o 5 6 0 12.44 -67.35 67.35 o 6 6 0 389.84 403.51 38.71 o 7 6 0 1455.19 1404.05 98.65 o 8 6 0 1463.44 1417.02 105.56 o 9 6 0 253.14 321.18 51.62 o 10 6 0 11.11 -71.03 111.61 o 11 6 0 21.84 40.32 87.64 o 12 6 0 57.10 135.13 67.90 o 1 7 0 3467.30 3270.10 86.70 o 2 7 0 2979.07 2850.13 85.00 o 3 7 0 6098.11 5595.69 107.97 o 4 7 0 2301.41 2222.78 89.24 o 5 7 0 1005.81 1010.06 82.91 o 6 7 0 779.48 705.76 63.98 o 7 7 0 27.57 13.63 64.44 o 8 7 0 142.64 124.52 49.60 o 9 7 0 152.11 249.42 54.61 o 10 7 0 142.76 140.38 61.14 o 11 7 0 138.84 102.65 66.68 o 12 7 0 8.29 18.96 144.10 o 0 8 0 4885.36 4671.13 104.78 o 1 8 0 2907.56 2513.81 91.74 o 2 8 0 1148.40 905.36 58.80 o 3 8 0 317.23 343.55 39.31 o 4 8 0 9.00 62.62 79.90 o 5 8 0 1367.05 1188.99 97.94 o 6 8 0 220.93 146.49 47.08 o 7 8 0 735.46 700.70 61.66 o 8 8 0 404.64 467.53 55.24 o 9 8 0 82.59 104.20 58.76 o 10 8 0 3.35 73.03 127.84 o 11 8 0 24.11 -142.56 142.56 o 1 9 0 2935.17 2726.03 103.05 o 2 9 0 897.86 823.83 65.02 o 3 9 0 510.79 484.64 45.00 o 4 9 0 817.82 907.23 69.84 o 5 9 0 454.39 415.24 49.51 o 6 9 0 112.19 117.77 51.49 o 7 9 0 56.59 -83.09 112.77 o 8 9 0 16.06 40.09 118.45 o 9 9 0 80.93 -9.59 91.69 o 10 9 0 36.09 134.16 68.33 o 0 10 0 168.66 173.16 46.67 o 1 10 0 4.61 86.06 46.41 o 2 10 0 481.43 485.02 49.71 o 3 10 0 96.65 56.98 49.26 o 4 10 0 30.51 -105.36 105.36 o 5 10 0 28.92 -108.76 108.76 o 6 10 0 0.30 88.53 111.88 o 7 10 0 25.51 15.56 120.71 o 8 10 0 0.36 -21.79 127.47 o 9 10 0 26.00 -35.99 139.71 o 1 11 0 933.21 793.33 64.60 o 2 11 0 12.88 14.90 108.60 o 3 11 0 3.85 -113.71 113.71 o 4 11 0 175.06 60.85 116.05 o 5 11 0 176.93 -12.95 122.63 o 6 11 0 35.60 -65.67 126.95 o 7 11 0 48.11 104.68 131.48 o 8 11 0 2.02 50.58 139.95 o 0 12 0 224.43 89.69 122.13 o 1 12 0 189.08 86.48 120.77 o 2 12 0 8.46 69.33 118.03 o 3 12 0 12.96 -122.09 122.09 o 4 12 0 122.34 64.22 130.23 o 5 12 0 460.92 528.30 68.35 o 6 12 0 100.52 157.30 70.36 o 7 12 0 45.38 0.02 149.03 o 1 13 0 50.95 -116.63 135.18 o 2 13 0 523.80 571.63 68.48 o 3 13 0 1256.75 1175.12 106.10 o 4 13 0 399.91 299.79 73.05 o 5 13 0 10.14 -149.97 149.97 o 0 14 0 181.14 132.59 145.12 o 1 14 0 631.84 586.14 74.93 o 2 14 0 625.55 406.28 77.85 o -14 1 1 60.06 -24.97 135.91 o -13 1 1 3.25 -39.09 121.15 o -12 1 1 75.98 60.23 108.75 o -11 1 1 1.10 40.65 66.09 o -10 1 1 231.65 271.18 43.59 o -9 1 1 232.61 135.52 38.44 o -8 1 1 537.97 570.56 49.28 o -7 1 1 9.57 -26.09 55.79 o -6 1 1 47.79 -17.01 48.55 o -5 1 1 1.80 20.14 27.74 o -4 1 1 1399.82 1273.04 40.65 o -3 1 1 1888.16 1956.27 37.00 o -2 1 1 7137.52 8095.83 49.99 o -1 1 1 1353.64 1727.19 21.05 o 1 1 1 2084.76 1957.95 26.09 o 2 1 1 922.56 931.12 28.34 o 3 1 1 636.02 552.18 33.25 o 4 1 1 29.13 40.12 17.62 o 5 1 1 511.34 565.40 49.62 o 6 1 1 834.04 686.18 57.33 o 7 1 1 761.00 702.93 69.22 o 8 1 1 1.55 -25.00 69.91 o 9 1 1 58.39 20.18 78.58 o 10 1 1 64.44 -91.58 94.84 o 11 1 1 441.79 467.73 54.26 o 12 1 1 511.20 487.34 61.12 o 13 1 1 0.59 -30.31 130.36 o -14 2 1 65.76 -111.25 140.62 o -13 2 1 60.28 52.32 86.01 o -12 2 1 374.33 339.69 56.75 o -11 2 1 538.27 529.39 51.65 o -10 2 1 222.82 204.20 44.47 o -9 2 1 107.58 46.38 78.81 o -8 2 1 109.54 25.71 69.40 o -7 2 1 1564.22 1568.91 71.63 o -6 2 1 9639.71 9591.69 104.18 o -5 2 1 1870.36 1768.44 54.59 o -4 2 1 6727.21 6633.78 70.18 o -3 2 1 2025.07 2341.08 43.53 o -2 2 1 2518.28 3026.43 40.38 o -1 2 1 4788.18 5734.40 45.80 o 0 2 1 13300.14 14774.04 1616.96 o 1 2 1 14711.44 14709.47 73.07 o 2 2 1 14357.58 12974.42 77.92 o 3 2 1 1036.26 1030.11 38.49 o 4 2 1 305.57 249.09 20.45 o 5 2 1 2.57 44.87 45.04 o 6 2 1 196.05 179.53 28.08 o 7 2 1 439.03 433.42 39.40 o 8 2 1 787.39 695.05 57.82 o 9 2 1 238.25 251.23 43.10 o 10 2 1 24.89 3.93 95.67 o 11 2 1 247.29 331.06 54.46 o 12 2 1 108.68 211.22 59.61 o 13 2 1 0.41 102.11 129.96 o -13 3 1 0.35 -57.78 125.41 o -12 3 1 34.73 42.23 108.64 o -11 3 1 2.81 -43.80 101.51 o -10 3 1 151.08 265.61 46.41 o -9 3 1 591.70 714.05 61.77 o -8 3 1 1365.75 1461.05 80.83 o -7 3 1 1849.58 1880.03 78.47 o -6 3 1 1499.37 1466.13 64.34 o -5 3 1 199.81 232.11 23.75 o -4 3 1 1401.50 1520.74 50.58 o -3 3 1 568.19 527.96 36.32 o -2 3 1 16879.52 19708.23 101.39 o -1 3 1 11428.79 14172.79 83.15 o 0 3 1 7346.01 7753.12 741.65 o 1 3 1 915.85 852.98 33.96 o 2 3 1 81.91 88.57 15.92 o 3 3 1 74.44 30.73 38.16 o 4 3 1 1711.25 1407.06 54.14 o 5 3 1 1842.04 1767.06 62.82 o 6 3 1 527.45 445.26 43.78 o 7 3 1 1279.04 1380.01 78.63 o 8 3 1 767.65 815.41 60.03 o 9 3 1 0.35 30.33 88.06 o 10 3 1 45.54 -85.92 100.30 o 11 3 1 4.96 -45.43 108.47 o 12 3 1 17.85 31.93 60.23 o 13 3 1 5.95 89.53 132.73 o -13 4 1 15.09 95.82 131.64 o -12 4 1 9.41 -18.06 81.60 o -11 4 1 194.51 198.04 54.54 o -10 4 1 97.51 -10.52 98.65 o -9 4 1 99.05 19.73 88.95 o -8 4 1 239.96 223.53 38.94 o -7 4 1 979.07 907.75 75.55 o -6 4 1 1677.98 1574.41 72.90 o -5 4 1 1330.92 1263.90 61.82 o -4 4 1 4884.27 5073.31 76.85 o -3 4 1 5324.79 6480.47 78.32 o -2 4 1 2495.41 2946.49 56.78 o -1 4 1 1629.84 2020.61 48.15 o 0 4 1 5187.26 5550.51 542.56 o 1 4 1 10102.97 9931.58 84.71 o 2 4 1 5802.82 5320.05 70.29 o 3 4 1 18862.81 19532.13 127.75 o 4 4 1 3860.45 3865.85 75.84 o 5 4 1 164.31 187.99 28.43 o 6 4 1 512.09 522.50 46.60 o 7 4 1 115.36 119.73 36.62 o 8 4 1 1155.16 1095.18 93.21 o 9 4 1 639.20 683.64 56.40 o 10 4 1 267.39 182.30 53.99 o 11 4 1 0.99 -14.03 111.81 o 12 4 1 0.07 -73.79 127.82 o 13 4 1 18.90 111.16 136.83 o -13 5 1 11.30 58.62 139.93 o -12 5 1 18.12 45.58 124.70 o -11 5 1 83.18 196.79 56.69 o -10 5 1 527.48 702.97 61.14 o -9 5 1 1170.45 1176.26 102.98 o -8 5 1 100.76 156.56 41.10 o -7 5 1 699.13 818.89 79.23 o -6 5 1 219.46 36.77 68.59 o -5 5 1 490.65 547.37 43.88 o -4 5 1 33.15 16.70 51.49 o -3 5 1 1339.93 1451.74 58.91 o -2 5 1 6951.55 7883.69 89.36 o -1 5 1 7543.56 9067.75 93.06 o 0 5 1 2280.21 2113.10 197.00 o 1 5 1 1637.16 1695.39 55.75 o 2 5 1 814.92 878.13 54.50 o 3 5 1 3015.85 3310.84 73.70 o 4 5 1 2850.38 2780.40 76.98 o 5 5 1 1970.98 2040.65 79.01 o 6 5 1 600.05 546.85 43.82 o 7 5 1 52.70 31.09 80.17 o 8 5 1 44.21 34.90 86.88 o 9 5 1 33.81 -50.87 96.74 o 10 5 1 3.53 48.46 62.50 o 11 5 1 0.72 -106.17 121.80 o 12 5 1 17.81 -68.66 134.89 o -12 6 1 23.34 -45.14 134.49 o -11 6 1 269.55 307.42 61.39 o -10 6 1 17.27 -107.48 107.48 o -9 6 1 324.96 280.42 50.55 o -8 6 1 530.77 512.33 46.27 o -7 6 1 196.99 185.42 40.99 o -6 6 1 4.64 13.42 70.80 o -5 6 1 811.08 908.62 73.08 o -4 6 1 2636.29 2813.93 80.97 o -3 6 1 3071.10 3546.61 83.15 o -2 6 1 85.63 103.33 26.54 o -1 6 1 61.54 21.70 52.02 o 0 6 1 563.72 540.57 73.13 o 1 6 1 1064.54 917.67 60.32 o 2 6 1 44.72 61.12 27.54 o 3 6 1 19.43 57.18 28.92 o 4 6 1 512.81 488.18 47.30 o 5 6 1 642.91 768.76 53.88 o 6 6 1 59.56 37.19 44.53 o 7 6 1 4.12 -16.17 83.76 o 8 6 1 1.63 -48.50 94.08 o 9 6 1 2.55 47.43 51.25 o 10 6 1 60.46 -74.93 116.72 o 11 6 1 9.24 -63.73 126.24 o 12 6 1 4.08 -37.69 142.11 o -12 7 1 5.07 14.20 142.07 o -11 7 1 156.73 127.55 129.43 o -10 7 1 41.16 -17.22 115.73 o -9 7 1 39.00 -108.24 108.24 o -8 7 1 112.20 72.10 97.36 o -7 7 1 220.74 161.99 44.71 o -6 7 1 135.92 148.96 40.59 o -5 7 1 625.78 545.43 45.89 o -4 7 1 2.16 -67.93 70.65 o -3 7 1 137.42 209.24 32.69 o -2 7 1 738.13 798.52 67.81 o -1 7 1 143.13 91.65 30.98 o 0 7 1 212.71 269.98 40.09 o 1 7 1 184.85 174.47 31.44 o 2 7 1 81.94 103.56 32.24 o 3 7 1 2.22 23.70 67.34 o 4 7 1 243.82 258.59 37.09 o 5 7 1 159.20 10.33 80.06 o 6 7 1 311.16 329.81 43.84 o 7 7 1 241.37 239.30 46.27 o 8 7 1 40.23 20.92 100.59 o 9 7 1 36.00 111.16 54.79 o 10 7 1 4.62 -30.17 121.87 o 11 7 1 8.04 -33.78 135.52 o -11 8 1 5.03 68.59 67.92 o -10 8 1 111.93 85.58 127.82 o -9 8 1 42.62 -117.68 117.68 o -8 8 1 98.21 1.14 104.88 o -7 8 1 15.76 -67.05 99.32 o -6 8 1 13.15 84.02 90.92 o -5 8 1 526.09 561.46 52.14 o -4 8 1 63.21 40.05 57.38 o -3 8 1 330.14 330.44 39.71 o -2 8 1 1662.76 1714.99 87.15 o -1 8 1 514.97 567.06 52.45 o 0 8 1 36.76 -21.28 49.57 o 1 8 1 404.10 360.03 37.09 o 2 8 1 911.90 846.78 57.58 o 3 8 1 178.99 169.17 39.40 o 4 8 1 478.64 395.12 43.02 o 5 8 1 83.96 143.90 43.26 o 6 8 1 7.13 32.18 53.87 o 7 8 1 7.69 -103.03 103.03 o 8 8 1 62.56 63.62 112.57 o 9 8 1 91.52 89.46 60.94 o 10 8 1 16.21 -136.07 136.07 o 11 8 1 7.96 -27.10 143.08 o -11 9 1 4.21 -148.81 148.81 o -10 9 1 16.34 66.99 94.40 o -9 9 1 41.43 15.08 124.36 o -8 9 1 517.22 550.33 60.39 o -7 9 1 471.57 465.10 55.75 o -6 9 1 7.25 97.54 49.88 o -5 9 1 7.96 -33.40 95.47 o -4 9 1 108.82 59.36 89.36 o -3 9 1 2216.16 2046.77 102.96 o -2 9 1 27.70 39.45 81.95 o -1 9 1 2017.30 1891.38 98.27 o 0 9 1 7273.88 6763.29 99.38 o 1 9 1 289.07 200.25 42.43 o 2 9 1 844.11 684.69 65.65 o 3 9 1 867.14 980.84 94.13 o 4 9 1 1035.66 964.21 71.47 o 5 9 1 1013.64 1140.55 108.40 o 6 9 1 511.34 542.57 53.79 o 7 9 1 238.69 242.58 57.42 o 8 9 1 12.46 77.07 120.24 o 9 9 1 147.88 104.23 130.14 o 10 9 1 118.52 106.44 142.81 o -10 10 1 41.31 64.07 73.16 o -9 10 1 100.90 -42.99 138.21 o -8 10 1 0.61 -28.61 124.79 o -7 10 1 357.79 383.84 61.59 o -6 10 1 433.16 468.69 57.56 o -5 10 1 900.45 918.19 80.43 o -4 10 1 778.40 812.48 76.47 o -3 10 1 834.01 923.69 72.67 o -2 10 1 76.40 69.20 47.21 o -1 10 1 815.13 761.78 69.86 o 0 10 1 469.39 363.99 34.34 o 1 10 1 2661.39 2177.44 115.16 o 2 10 1 1759.85 1698.18 109.36 o 3 10 1 50.50 18.28 101.39 o 4 10 1 257.49 223.96 52.90 o 5 10 1 58.46 -83.89 108.75 o 6 10 1 3.51 -14.87 118.25 o 7 10 1 91.32 67.66 126.71 o 8 10 1 97.42 22.48 134.13 o 9 10 1 203.37 135.74 148.02 o -9 11 1 216.92 295.72 75.60 o -8 11 1 574.23 462.02 73.46 o -7 11 1 784.43 607.04 69.80 o -6 11 1 3.70 -96.71 123.67 o -5 11 1 0.04 -76.27 121.15 o -4 11 1 158.09 228.13 56.77 o -3 11 1 1684.97 1480.47 127.18 o -2 11 1 1267.51 943.47 85.36 o -1 11 1 1386.38 1354.25 118.99 o 0 11 1 2380.82 2026.14 230.95 o 1 11 1 349.29 303.07 54.05 o 2 11 1 91.50 101.86 54.63 o 3 11 1 324.46 248.37 57.65 o 4 11 1 439.09 488.76 59.94 o 5 11 1 583.53 466.84 64.07 o 6 11 1 428.23 354.05 65.87 o 7 11 1 243.28 387.68 68.82 o 8 11 1 46.62 -120.40 147.22 o -7 12 1 14.85 -16.24 139.73 o -6 12 1 374.46 374.21 70.38 o -5 12 1 471.75 491.77 67.23 o -4 12 1 37.54 73.43 62.19 o -3 12 1 36.38 76.64 85.39 o -2 12 1 365.23 300.42 62.50 o -1 12 1 129.07 94.99 119.15 o 0 12 1 11.17 27.13 83.01 o 1 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