#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:39:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180795 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012677.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_2012677_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Zhang, Yan' 'Xu, Jian-Hua' _publ_section_title ; 1-Acetyl-3'-(4-bromophenyl)-3'-chlorospiro[3H-indole-3,2'-oxetan]-2(1H)-one ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o287 _journal_page_last o288 _journal_volume 58 _journal_year 2002 _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 94.645 _cell_angle_gamma 90.000 _cell_length_a 18.5810 _cell_length_b 12.5906 _cell_length_c 7.4709 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7503 _cod_data_source_file av1106Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'av1106 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.34 _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 3 0 0 20367.89 21279.62 1588.98 o 4 0 0 454.94 448.58 48.06 o 5 0 0 35412.56 42947.02 3205.90 o 6 0 0 4565.02 4045.92 346.97 o 7 0 0 3044.71 3044.57 246.41 o 8 0 0 20955.29 21508.81 1609.74 o 9 0 0 2727.88 2773.34 228.42 o 10 0 0 881.24 716.66 78.06 o 11 0 0 1156.58 1214.79 99.06 o 12 0 0 174.19 190.69 27.55 o 13 0 0 1337.73 1521.49 254.08 o 14 0 0 432.16 482.92 48.71 o 15 0 0 281.37 309.74 58.21 o 16 0 0 1576.29 1547.11 187.27 o 17 0 0 816.82 939.28 125.83 o 18 0 0 59.30 56.90 37.07 o 19 0 0 33.62 65.17 44.88 o 20 0 0 169.41 184.50 55.44 o 21 0 0 9.90 -2.94 34.85 o 22 0 0 148.47 133.63 53.30 o 23 0 0 33.03 39.49 58.17 o 24 0 0 32.45 22.69 44.67 o 2 1 0 2466.25 2409.06 181.98 o 4 1 0 4038.77 3947.27 244.40 o 5 1 0 476.94 511.70 30.45 o 6 1 0 7839.64 7486.23 406.23 o 7 1 0 581.78 585.85 35.23 o 8 1 0 2148.47 2097.22 133.96 o 9 1 0 9376.01 10238.05 716.15 o 10 1 0 2968.60 3619.95 280.91 o 11 1 0 4376.24 5171.11 324.00 o 12 1 0 357.36 362.16 31.91 o 13 1 0 1327.93 1550.83 104.05 o 14 1 0 2909.83 3033.30 194.12 o 15 1 0 2719.51 2838.00 182.88 o 16 1 0 959.30 1067.96 77.15 o 17 1 0 208.36 272.16 34.85 o 18 1 0 393.86 445.28 42.66 o 19 1 0 587.47 606.43 65.93 o 20 1 0 464.27 395.62 50.78 o 21 1 0 355.62 360.51 53.71 o 22 1 0 315.32 282.15 48.12 o 23 1 0 12.60 13.08 34.94 o 24 1 0 57.25 50.35 37.08 o 0 2 0 4305.46 3940.37 447.53 o 1 2 0 9297.15 9038.03 1021.68 o 2 2 0 8756.12 7992.84 598.50 o 3 2 0 25.38 35.64 5.74 o 4 2 0 5695.94 5987.39 323.97 o 5 2 0 2209.74 1418.67 313.26 o 7 2 0 4531.40 4124.78 225.47 o 8 2 0 2176.53 2540.82 140.37 o 9 2 0 2328.36 2283.92 126.89 o 10 2 0 666.72 683.07 41.91 o 11 2 0 586.72 603.38 44.66 o 12 2 0 761.36 916.49 64.92 o 13 2 0 1.26 5.96 15.91 o 14 2 0 29.52 18.81 16.15 o 15 2 0 151.14 189.55 25.46 o 16 2 0 14.97 20.06 16.33 o 17 2 0 48.45 46.14 19.96 o 18 2 0 81.70 88.00 24.99 o 19 2 0 0.56 11.33 19.74 o 20 2 0 6.28 7.81 21.55 o 21 2 0 189.40 182.83 34.72 o 22 2 0 14.00 25.92 32.08 o 23 2 0 55.08 52.59 34.80 o 24 2 0 105.98 80.31 38.57 o 1 3 0 6990.25 6873.84 539.50 o 2 3 0 8638.10 8316.20 528.99 o 3 3 0 928.14 874.93 49.21 o 4 3 0 814.23 806.48 45.90 o 5 3 0 1580.43 1512.29 84.28 o 6 3 0 2123.99 2040.30 113.08 o 7 3 0 320.10 283.30 19.56 o 8 3 0 156.01 142.48 27.67 o 9 3 0 832.39 751.82 135.17 o 10 3 0 972.50 914.16 73.79 o 11 3 0 229.77 254.33 24.72 o 12 3 0 816.03 850.19 60.24 o 13 3 0 137.18 164.53 22.51 o 14 3 0 16.16 9.49 15.52 o 15 3 0 2158.76 2170.03 142.93 o 16 3 0 207.33 230.38 30.82 o 17 3 0 53.99 52.98 22.64 o 18 3 0 62.06 36.79 21.18 o 19 3 0 34.75 26.76 20.80 o 20 3 0 268.19 264.16 34.47 o 21 3 0 9.60 17.17 21.67 o 22 3 0 17.91 27.24 27.14 o 23 3 0 21.62 35.34 28.32 o 24 3 0 0.80 8.79 42.19 o 0 4 0 569.87 580.93 48.78 o 1 4 0 11.78 15.42 4.75 o 2 4 0 3227.06 3103.57 286.83 o 3 4 0 4983.81 5066.67 322.98 o 4 4 0 256.10 237.08 15.83 o 5 4 0 75.79 71.97 9.21 o 6 4 0 343.93 367.25 23.63 o 7 4 0 458.66 475.29 43.88 o 8 4 0 4101.91 4640.18 253.37 o 9 4 0 34.64 37.62 9.06 o 10 4 0 207.94 235.63 23.19 o 11 4 0 368.60 326.34 105.94 o 12 4 0 2.20 1.69 9.08 o 13 4 0 42.64 57.09 17.16 o 14 4 0 18.82 24.31 16.90 o 15 4 0 8.22 11.09 15.70 o 16 4 0 1036.21 1069.85 77.62 o 17 4 0 9.05 3.09 17.93 o 18 4 0 76.75 56.71 22.85 o 19 4 0 156.09 118.07 26.33 o 20 4 0 6.33 12.40 19.88 o 21 4 0 0.26 -0.33 19.55 o 22 4 0 6.25 11.52 26.02 o 23 4 0 0.07 2.97 27.00 o 1 5 0 6156.82 6131.96 341.34 o 2 5 0 2313.41 2103.97 118.71 o 3 5 0 8.87 4.29 5.22 o 4 5 0 2194.37 2104.11 121.11 o 5 5 0 860.05 888.78 69.46 o 6 5 0 694.09 683.91 66.91 o 7 5 0 4864.44 4364.31 238.39 o 8 5 0 6.32 5.75 6.79 o 9 5 0 67.33 82.35 11.08 o 10 5 0 484.71 575.19 43.26 o 11 5 0 144.31 189.73 22.10 o 12 5 0 4113.14 4711.16 296.90 o 13 5 0 407.06 458.91 38.99 o 14 5 0 56.42 70.94 17.83 o 16 5 0 12.10 3.01 13.39 o 17 5 0 57.92 88.90 22.11 o 18 5 0 578.10 567.69 49.93 o 19 5 0 86.09 93.58 35.21 o 20 5 0 497.93 548.40 63.72 o 21 5 0 17.40 41.67 33.59 o 22 5 0 31.02 31.93 31.42 o 23 5 0 161.23 141.31 44.92 o 0 6 0 1543.86 1324.98 107.79 o 1 6 0 6663.30 7577.85 421.25 o 2 6 0 1434.63 1295.53 74.61 o 3 6 0 3709.86 3705.05 223.31 o 4 6 0 7523.70 7255.74 462.59 o 5 6 0 379.60 343.07 22.94 o 6 6 0 1696.64 1657.22 99.42 o 7 6 0 1319.08 1364.48 150.36 o 8 6 0 179.47 183.05 16.02 o 9 6 0 3292.34 3884.81 310.81 o 10 6 0 751.14 865.51 60.93 o 11 6 0 475.81 513.28 40.86 o 12 6 0 837.80 974.50 68.55 o 13 6 0 317.78 309.67 33.62 o 14 6 0 381.33 403.41 83.73 o 15 6 0 45.51 47.34 23.25 o 16 6 0 20.90 11.92 22.12 o 17 6 0 251.16 242.12 38.99 o 18 6 0 70.42 58.69 28.92 o 19 6 0 7.16 11.54 26.88 o 20 6 0 6.19 25.71 26.09 o 21 6 0 64.23 54.19 32.24 o 22 6 0 1.50 7.20 27.61 o 1 7 0 173.43 156.24 13.86 o 2 7 0 442.29 449.49 29.29 o 3 7 0 1296.26 1408.56 84.43 o 4 7 0 177.14 245.96 19.44 o 5 7 0 535.35 520.80 29.87 o 6 7 0 1318.81 1378.43 78.74 o 7 7 0 15.58 19.39 8.79 o 8 7 0 143.54 140.19 22.71 o 9 7 0 2660.52 2425.43 231.58 o 10 7 0 953.79 955.76 83.49 o 11 7 0 1051.88 953.24 105.72 o 12 7 0 747.00 757.17 71.78 o 13 7 0 10.04 0.62 15.95 o 14 7 0 1049.99 1004.74 88.47 o 15 7 0 444.46 401.09 72.38 o 16 7 0 112.59 118.36 31.22 o 17 7 0 478.53 405.62 80.47 o 18 7 0 349.37 344.53 55.46 o 19 7 0 114.07 96.30 47.68 o 20 7 0 103.42 92.48 35.45 o 21 7 0 78.76 77.78 35.56 o 22 7 0 18.21 10.58 32.44 o 0 8 0 3204.18 2976.65 239.25 o 1 8 0 106.17 89.36 11.23 o 2 8 0 1223.87 1257.79 74.26 o 3 8 0 3491.36 3259.86 214.27 o 4 8 0 119.32 154.50 20.09 o 5 8 0 3375.71 3730.10 208.25 o 6 8 0 898.34 920.50 78.18 o 7 8 0 12.58 5.49 10.56 o 8 8 0 543.56 513.13 62.94 o 9 8 0 106.24 107.26 22.92 o 10 8 0 2752.70 2811.08 221.15 o 11 8 0 40.92 27.34 20.31 o 12 8 0 171.85 136.50 28.39 o 13 8 0 815.22 709.34 68.99 o 14 8 0 173.32 198.95 61.31 o 15 8 0 67.17 73.30 28.85 o 16 8 0 9.65 21.63 24.66 o 17 8 0 130.72 112.49 28.28 o 18 8 0 13.74 18.00 23.49 o 19 8 0 35.02 43.21 25.17 o 20 8 0 120.02 80.36 33.93 o 21 8 0 9.04 29.62 33.17 o 1 9 0 46.54 55.78 20.02 o 2 9 0 992.15 1035.16 74.51 o 3 9 0 471.97 448.91 39.91 o 4 9 0 70.94 64.92 16.94 o 5 9 0 345.82 302.87 29.90 o 6 9 0 107.34 76.61 15.92 o 7 9 0 40.48 77.49 19.99 o 8 9 0 511.30 500.67 57.78 o 9 9 0 602.59 571.42 47.26 o 10 9 0 14.25 26.78 18.36 o 11 9 0 26.69 24.23 19.94 o 12 9 0 274.76 219.79 30.67 o 13 9 0 23.31 15.00 19.06 o 14 9 0 163.91 174.86 31.20 o 15 9 0 5.24 -4.32 18.22 o 16 9 0 234.37 243.12 35.58 o 17 9 0 1.28 18.59 22.83 o 18 9 0 0.49 7.84 20.18 o 19 9 0 223.72 207.01 36.41 o 20 9 0 13.40 5.87 29.07 o 0 10 0 19.46 38.32 29.63 o 1 10 0 21.96 -3.15 17.14 o 2 10 0 189.84 229.20 35.50 o 3 10 0 278.62 224.97 52.86 o 4 10 0 109.14 86.68 25.39 o 5 10 0 149.50 228.97 35.18 o 6 10 0 516.91 483.98 41.75 o 7 10 0 196.26 218.62 27.99 o 8 10 0 390.70 474.31 43.13 o 9 10 0 213.41 184.10 36.63 o 10 10 0 3.46 3.91 17.21 o 11 10 0 164.34 159.61 28.46 o 12 10 0 74.16 52.19 22.64 o 13 10 0 101.72 98.60 26.32 o 14 10 0 45.21 65.08 24.95 o 15 10 0 34.53 50.70 26.30 o 16 10 0 46.61 43.97 25.95 o 17 10 0 1.61 16.22 25.38 o 18 10 0 37.07 35.47 30.20 o 19 10 0 11.80 11.19 24.49 o 1 11 0 533.22 556.79 62.24 o 2 11 0 999.52 1152.97 131.34 o 3 11 0 1025.00 1124.78 169.73 o 4 11 0 219.10 265.79 41.86 o 5 11 0 1445.66 1477.57 131.75 o 6 11 0 216.75 252.39 39.80 o 7 11 0 119.18 93.49 29.37 o 8 11 0 137.93 194.90 36.39 o 9 11 0 84.92 115.71 32.09 o 10 11 0 371.45 331.95 73.43 o 11 11 0 412.25 473.76 46.62 o 12 11 0 3.27 12.96 21.90 o 13 11 0 0.48 5.92 23.69 o 14 11 0 4.36 16.37 22.95 o 15 11 0 51.67 56.23 28.29 o 16 11 0 58.58 60.67 29.36 o 17 11 0 16.42 36.36 28.67 o 18 11 0 7.60 6.17 22.70 o 0 12 0 6.78 25.98 38.00 o 1 12 0 60.70 38.45 26.55 o 2 12 0 836.91 847.41 122.87 o 3 12 0 649.48 959.89 96.35 o 4 12 0 380.40 422.58 61.19 o 5 12 0 75.89 120.44 57.18 o 6 12 0 381.25 437.53 54.53 o 7 12 0 12.57 16.89 28.30 o 8 12 0 4.56 19.04 23.08 o 9 12 0 2.40 2.54 23.72 o 10 12 0 77.95 109.87 36.92 o 11 12 0 137.61 150.57 37.52 o 12 12 0 0.29 5.24 26.08 o 13 12 0 43.05 57.20 36.19 o 14 12 0 2.74 19.74 29.09 o 15 12 0 0.18 13.48 30.75 o 16 12 0 0.46 15.51 36.72 o 17 12 0 0.81 -22.53 44.07 o 1 13 0 14.78 22.91 29.19 o 2 13 0 132.83 153.16 40.20 o 3 13 0 262.23 265.01 47.65 o 4 13 0 63.41 94.86 54.52 o 5 13 0 87.17 72.39 49.96 o 6 13 0 23.06 32.14 30.24 o 7 13 0 298.88 313.47 50.30 o 8 13 0 22.77 7.25 26.56 o 9 13 0 2.71 -8.67 25.16 o 10 13 0 179.98 223.76 47.21 o 11 13 0 152.79 137.35 41.53 o 12 13 0 108.15 138.78 43.43 o 13 13 0 147.79 124.23 43.35 o 14 13 0 10.15 1.86 29.25 o 15 13 0 15.17 23.54 32.79 o 0 14 0 1.86 -16.52 34.47 o 1 14 0 188.87 240.33 47.37 o 2 14 0 1.12 21.73 33.54 o 3 14 0 21.26 26.12 50.86 o 4 14 0 424.91 495.53 95.44 o 5 14 0 11.19 -5.15 26.30 o 6 14 0 0.75 3.06 25.73 o 7 14 0 137.16 178.69 43.91 o 8 14 0 0.47 -2.87 28.06 o 9 14 0 17.82 29.48 35.02 o 10 14 0 6.59 -5.39 30.81 o 11 14 0 2.11 4.68 31.59 o 12 14 0 13.32 -8.30 26.43 o 1 15 0 42.88 61.05 39.30 o 2 15 0 66.91 85.26 63.66 o 3 15 0 40.79 65.49 75.81 o 4 15 0 0.49 0.99 45.40 o 5 15 0 79.85 99.53 41.75 o 6 15 0 27.77 36.31 38.10 o 7 15 0 1.95 -10.30 29.91 o 8 15 0 65.78 60.18 39.36 o 9 15 0 18.10 14.18 30.81 o 10 15 0 1.39 5.98 35.60 o 0 16 0 5.46 45.22 61.17 o 1 16 0 64.71 70.03 57.32 o 2 16 0 80.88 59.91 61.74 o 3 16 0 70.40 66.62 63.09 o 4 16 0 97.95 99.74 46.55 o 5 16 0 17.49 21.76 39.80 o 6 16 0 1.42 16.88 47.51 o -23 1 1 62.47 67.89 39.08 o -22 1 1 0.15 7.86 26.12 o -21 1 1 12.28 12.39 26.83 o -20 1 1 0.12 14.16 41.65 o -19 1 1 90.57 76.95 29.35 o -18 1 1 88.37 95.31 31.73 o -17 1 1 0.85 2.59 18.60 o -16 1 1 134.34 169.71 28.74 o -15 1 1 20.33 9.38 14.94 o -14 1 1 373.51 365.95 42.29 o -13 1 1 313.03 323.19 29.88 o -12 1 1 89.91 125.27 19.83 o -11 1 1 669.93 696.03 50.58 o -10 1 1 2534.68 2578.16 164.69 o -9 1 1 260.28 249.53 23.06 o -8 1 1 40.40 15.63 9.02 o -7 1 1 1667.91 1551.67 100.00 o -6 1 1 5908.49 5414.36 346.26 o -5 1 1 837.98 739.00 42.63 o -4 1 1 127.39 121.80 9.43 o -3 1 1 1270.97 897.60 161.96 o -2 1 1 4670.20 3449.53 379.81 o -1 1 1 22893.38 25301.88 1978.69 o 1 1 1 1817.70 1682.38 110.32 o 2 1 1 18708.38 21377.29 1041.53 o 3 1 1 950.86 674.18 143.51 o 6 1 1 380.04 308.05 39.84 o 7 1 1 784.21 735.24 65.65 o 8 1 1 1217.69 1283.24 72.91 o 9 1 1 149.87 151.93 14.69 o 10 1 1 2022.82 2015.12 112.84 o 11 1 1 53.42 60.56 12.63 o 12 1 1 74.54 83.50 18.17 o 13 1 1 947.26 1008.71 70.55 o 14 1 1 0.12 11.70 15.26 o 15 1 1 24.68 16.04 16.50 o 16 1 1 83.94 68.34 19.24 o 17 1 1 26.41 20.22 20.20 o 18 1 1 204.01 174.36 30.02 o 19 1 1 41.46 43.31 28.26 o 20 1 1 4.01 18.24 28.62 o 21 1 1 9.95 17.78 28.95 o 22 1 1 72.33 61.81 35.78 o 23 1 1 0.47 1.14 28.75 o 24 1 1 14.46 13.17 30.80 o -24 2 1 31.31 47.17 63.07 o -23 2 1 39.92 45.36 33.66 o -22 2 1 152.11 170.96 43.44 o -21 2 1 101.34 106.87 36.74 o -20 2 1 360.14 344.77 40.22 o -19 2 1 339.99 396.88 43.59 o -18 2 1 40.58 53.65 23.76 o -17 2 1 2104.08 2196.34 145.99 o -16 2 1 384.49 451.76 50.85 o -15 2 1 11.79 14.52 16.61 o -14 2 1 2010.75 2302.72 150.68 o -13 2 1 220.35 264.90 28.47 o -12 2 1 2931.70 3519.43 223.68 o -11 2 1 2335.84 3015.84 192.81 o -10 2 1 680.79 810.43 57.07 o -9 2 1 3850.34 3601.07 259.56 o -8 2 1 10.46 15.25 9.15 o -7 2 1 241.60 194.66 15.12 o -6 2 1 7.78 8.94 5.21 o -5 2 1 728.93 534.66 131.01 o -4 2 1 2651.41 2653.94 145.33 o -3 2 1 255.57 285.16 20.60 o -2 2 1 7609.68 7949.98 429.26 o -1 2 1 1707.79 1470.96 117.72 o 0 2 1 14210.99 14031.64 1097.31 o 1 2 1 7112.18 7072.54 555.13 o 2 2 1 505.17 444.19 38.18 o 3 2 1 2290.02 2256.84 137.13 o 4 2 1 59.33 51.67 6.20 o 5 2 1 2625.20 2305.59 126.78 o 6 2 1 104.21 92.29 9.53 o 7 2 1 371.43 333.19 22.45 o 8 2 1 7111.65 5272.03 834.14 o 10 2 1 2893.73 2715.24 150.15 o 11 2 1 1315.01 1336.36 77.49 o 12 2 1 2287.77 2420.20 135.98 o 13 2 1 1062.83 1061.63 63.67 o 14 2 1 458.79 515.16 43.14 o 15 2 1 1068.93 1231.78 85.99 o 16 2 1 1101.63 1160.03 81.71 o 17 2 1 950.62 1028.55 75.60 o 18 2 1 328.30 326.09 35.10 o 19 2 1 351.71 345.76 38.26 o 20 2 1 277.72 275.67 36.42 o 21 2 1 216.21 212.49 33.79 o 22 2 1 46.65 47.16 34.04 o 23 2 1 40.48 46.56 34.48 o 24 2 1 154.76 155.69 45.07 o -24 3 1 72.06 16.08 38.20 o -23 3 1 6.94 21.50 47.01 o -22 3 1 48.47 35.03 25.66 o -21 3 1 0.35 -4.40 19.02 o -20 3 1 17.75 16.48 21.14 o -19 3 1 78.90 90.72 26.90 o -18 3 1 318.22 317.30 37.07 o -17 3 1 160.35 178.60 28.83 o -16 3 1 726.90 761.68 60.15 o -15 3 1 385.69 416.68 39.69 o -14 3 1 294.77 318.88 33.19 o -13 3 1 317.13 328.88 32.06 o -12 3 1 2331.77 2531.09 163.16 o -11 3 1 167.49 169.69 20.68 o -10 3 1 3246.56 3763.29 237.32 o -9 3 1 3614.25 3334.88 210.03 o -8 3 1 2235.74 2094.00 152.01 o -7 3 1 3212.16 3078.92 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