#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/46/2234695.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_2234695_Fobs loop_ _publ_author_name 'Akkurt, Mehmet' 'G\"ursoy, Elif' 'G\"uzeldemirci, Nuray Ulusoy' 'T\"urktekin-\,Celikesir, Sevim' 'Tahir, Muhammad Nawaz' _publ_section_title ; 2-[6-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide ethanol disolvate ; _journal_coeditor_code IS5113 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1505 _journal_page_last o1506 _journal_volume 68 _journal_year 2012 _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 109.015 _cell_angle_gamma 90.000 _cell_length_a 14.9549 _cell_length_b 13.2642 _cell_length_c 17.9393 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file is5113Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ED4O-HP in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.84 _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 2714.68 3259.75 79.28 o 3 0 0 44431.45 44308.96 1009.39 o 4 0 0 233.35 224.03 21.73 o 5 0 0 15412.16 14579.47 342.74 o 6 0 0 8878.64 9162.07 257.76 o 7 0 0 999.53 1080.17 81.47 o 8 0 0 998.64 1181.24 62.51 o 9 0 0 155.61 220.72 45.61 o 10 0 0 2597.58 2581.28 173.28 o 11 0 0 9.67 7.48 49.16 o 12 0 0 1015.53 1037.95 91.70 o 13 0 0 2.13 29.42 86.09 o 14 0 0 15.74 41.41 98.08 o 15 0 0 623.87 723.63 147.12 o 16 0 0 6.62 -77.38 115.52 o 17 0 0 14.42 148.21 132.96 o 1 1 0 248.35 285.73 10.60 o 2 1 0 9828.93 9947.34 173.70 o 3 1 0 21991.22 21803.60 378.06 o 4 1 0 6548.69 6271.06 107.69 o 5 1 0 1058.46 1051.94 29.10 o 6 1 0 870.71 1015.13 50.20 o 7 1 0 2247.26 2029.36 60.45 o 8 1 0 269.42 217.89 26.10 o 9 1 0 82.18 74.74 25.49 o 10 1 0 122.80 96.47 33.89 o 11 1 0 140.74 242.05 41.18 o 12 1 0 20.66 35.28 38.93 o 13 1 0 590.25 775.22 103.43 o 14 1 0 77.03 78.03 73.59 o 15 1 0 100.20 153.70 83.73 o 16 1 0 0.17 78.05 85.55 o 17 1 0 8.78 -1.70 88.11 o 0 2 0 1494.33 1552.96 73.02 o 1 2 0 289.34 242.65 8.15 o 2 2 0 4073.50 4618.32 77.68 o 3 2 0 89.54 104.68 9.89 o 4 2 0 1488.11 1386.55 30.71 o 5 2 0 9021.51 8876.46 161.63 o 6 2 0 180.58 181.70 22.98 o 7 2 0 6221.40 5684.92 140.42 o 8 2 0 204.42 220.82 26.77 o 9 2 0 1269.50 1277.05 53.88 o 10 2 0 81.20 126.40 30.23 o 11 2 0 90.01 64.95 48.45 o 12 2 0 9.34 -32.46 56.97 o 13 2 0 35.40 122.66 52.70 o 14 2 0 261.48 299.60 65.82 o 15 2 0 116.79 102.92 74.74 o 16 2 0 77.64 105.36 85.90 o 17 2 0 21.21 54.79 92.46 o 1 3 0 16214.32 17907.38 332.48 o 2 3 0 15844.16 16220.72 280.97 o 3 3 0 17712.42 17080.13 278.47 o 4 3 0 703.88 748.81 23.84 o 5 3 0 338.17 372.73 23.39 o 6 3 0 1301.25 1278.78 44.30 o 7 3 0 8191.10 8304.83 185.57 o 8 3 0 2075.92 2022.37 88.74 o 9 3 0 699.68 710.04 59.93 o 10 3 0 3.34 6.61 28.89 o 11 3 0 72.94 93.18 30.93 o 12 3 0 620.02 619.24 65.07 o 13 3 0 28.79 31.78 52.37 o 14 3 0 0.96 -20.71 54.91 o 15 3 0 9.10 29.64 72.31 o 16 3 0 1.69 92.98 176.55 o 17 3 0 19.56 -82.93 82.62 o 0 4 0 560.98 593.81 53.40 o 1 4 0 4825.70 4850.70 210.88 o 2 4 0 126.06 153.29 8.70 o 3 4 0 176.20 213.65 12.10 o 4 4 0 4743.59 4749.30 89.82 o 5 4 0 2499.68 2461.13 58.45 o 6 4 0 2180.83 2227.04 57.11 o 7 4 0 386.14 461.76 34.62 o 8 4 0 55.95 96.24 29.13 o 9 4 0 32.80 54.36 26.68 o 10 4 0 5.10 -40.23 26.82 o 11 4 0 80.06 54.87 42.78 o 12 4 0 6.15 7.28 46.20 o 13 4 0 72.15 115.09 51.35 o 14 4 0 129.56 32.25 58.96 o 15 4 0 62.71 145.53 80.39 o 16 4 0 9.61 14.38 83.99 o 17 4 0 4.24 -18.42 86.89 o 1 5 0 1716.01 1687.65 62.80 o 2 5 0 1091.91 1078.56 33.82 o 3 5 0 310.31 312.06 14.99 o 4 5 0 1818.57 1993.81 43.94 o 5 5 0 505.42 583.43 33.39 o 6 5 0 4.92 8.64 16.77 o 7 5 0 215.24 179.45 24.33 o 8 5 0 4.73 17.51 22.90 o 9 5 0 83.32 49.94 26.71 o 10 5 0 27.87 28.91 34.16 o 11 5 0 124.08 38.03 43.93 o 12 5 0 338.84 262.16 54.72 o 13 5 0 27.82 60.35 52.77 o 14 5 0 21.05 -34.03 56.81 o 15 5 0 4.50 -17.04 59.11 o 16 5 0 3.22 15.02 102.99 o 0 6 0 548.39 541.63 37.05 o 1 6 0 29323.85 30342.89 977.86 o 2 6 0 7.44 94.89 17.96 o 3 6 0 1895.00 2097.15 42.73 o 4 6 0 3935.53 3588.08 76.30 o 5 6 0 1447.14 1326.28 51.44 o 6 6 0 3094.71 3045.64 79.51 o 7 6 0 179.46 168.04 27.18 o 8 6 0 0.73 0.68 27.21 o 9 6 0 2161.91 2250.02 100.52 o 10 6 0 292.33 259.45 61.37 o 11 6 0 13.42 -51.24 53.68 o 12 6 0 25.70 17.92 46.94 o 13 6 0 3.08 -20.62 56.02 o 14 6 0 36.45 -60.91 55.22 o 15 6 0 1.67 -74.07 60.76 o 16 6 0 28.72 -118.27 78.85 o 1 7 0 94.31 118.69 15.70 o 2 7 0 728.41 608.52 98.28 o 3 7 0 3847.94 3853.45 78.66 o 4 7 0 4.59 25.29 13.06 o 5 7 0 4.02 -15.03 16.69 o 6 7 0 1346.49 1384.80 48.87 o 7 7 0 650.20 667.65 40.64 o 8 7 0 684.63 727.78 65.75 o 9 7 0 184.53 155.08 36.03 o 10 7 0 494.71 400.46 52.09 o 11 7 0 22.79 28.11 44.61 o 12 7 0 25.50 -33.13 47.12 o 13 7 0 2.95 -23.79 51.56 o 14 7 0 12.43 64.40 59.75 o 15 7 0 5.37 38.60 64.02 o 16 7 0 8.24 59.89 68.80 o 0 8 0 3189.57 3208.37 156.93 o 1 8 0 3695.93 4109.10 115.54 o 2 8 0 188.86 263.53 37.60 o 3 8 0 521.10 567.67 43.10 o 4 8 0 61.41 62.46 16.26 o 5 8 0 125.71 125.46 17.66 o 6 8 0 2142.17 2043.30 54.99 o 7 8 0 1.65 -0.34 25.59 o 8 8 0 293.68 297.81 40.51 o 9 8 0 16.97 41.23 33.09 o 10 8 0 50.52 37.77 41.27 o 11 8 0 71.51 134.61 48.60 o 12 8 0 90.61 124.96 53.17 o 13 8 0 2.24 -30.89 57.45 o 14 8 0 7.22 32.86 60.84 o 15 8 0 23.96 170.47 68.78 o 1 9 0 25.66 55.98 21.10 o 2 9 0 4125.10 3903.30 114.49 o 3 9 0 4331.93 4186.32 106.90 o 4 9 0 166.23 219.82 24.06 o 5 9 0 144.80 86.16 29.43 o 6 9 0 105.61 98.30 20.41 o 7 9 0 1493.37 1505.98 60.63 o 8 9 0 2226.56 2094.12 78.81 o 9 9 0 12.19 -6.55 41.36 o 10 9 0 464.33 407.71 52.58 o 11 9 0 1.93 -39.66 50.26 o 12 9 0 8.42 19.11 52.54 o 13 9 0 152.19 102.85 65.08 o 14 9 0 22.64 71.82 72.93 o 0 10 0 1906.89 1862.46 103.53 o 1 10 0 6.45 16.84 21.47 o 2 10 0 29.92 7.04 28.63 o 3 10 0 22.70 42.00 29.57 o 4 10 0 13.83 34.78 21.24 o 5 10 0 345.56 336.36 35.55 o 6 10 0 161.30 170.40 44.35 o 7 10 0 494.29 477.76 49.86 o 8 10 0 416.50 374.72 39.43 o 9 10 0 143.73 117.55 39.70 o 10 10 0 280.84 307.68 58.65 o 11 10 0 4.16 13.96 63.75 o 12 10 0 30.61 76.69 61.43 o 13 10 0 2.25 -33.61 69.20 o 14 10 0 5.56 33.33 90.45 o 1 11 0 530.26 605.93 59.94 o 2 11 0 11.08 30.51 43.59 o 3 11 0 560.14 597.45 41.52 o 4 11 0 32.37 26.71 29.37 o 5 11 0 626.42 719.90 55.16 o 6 11 0 29.83 -28.47 37.87 o 7 11 0 12.02 42.79 43.19 o 8 11 0 271.43 374.04 46.34 o 9 11 0 0.71 -15.55 40.57 o 10 11 0 127.06 173.63 54.13 o 11 11 0 16.68 -27.06 53.35 o 12 11 0 0.04 138.37 63.62 o 13 11 0 6.77 -6.68 93.18 o 0 12 0 220.59 184.18 42.50 o 1 12 0 252.15 227.47 29.85 o 2 12 0 87.55 118.79 50.13 o 3 12 0 64.61 85.68 43.59 o 4 12 0 173.90 143.11 26.63 o 5 12 0 887.91 808.63 98.08 o 6 12 0 83.39 96.65 41.89 o 7 12 0 50.62 109.82 47.76 o 8 12 0 101.13 -7.63 64.30 o 9 12 0 23.37 -27.24 68.66 o 10 12 0 57.28 23.98 79.56 o 11 12 0 7.23 155.84 93.72 o 12 12 0 4.36 -54.49 90.45 o 1 13 0 11.21 37.45 28.28 o 2 13 0 5.67 -1.09 49.04 o 3 13 0 2.06 21.80 55.58 o 4 13 0 35.16 27.22 25.45 o 5 13 0 18.72 2.74 28.54 o 6 13 0 9.71 -17.65 50.55 o 7 13 0 121.18 215.78 65.39 o 8 13 0 5.50 -7.63 63.21 o 9 13 0 144.83 156.93 77.38 o 10 13 0 25.26 -68.66 78.47 o 11 13 0 52.25 66.48 92.63 o 0 14 0 545.22 585.47 44.62 o 1 14 0 2.23 -30.25 25.94 o 2 14 0 1.16 50.13 52.31 o 3 14 0 10.62 -14.17 61.03 o 4 14 0 27.82 162.38 70.84 o 5 14 0 27.49 63.22 30.81 o 6 14 0 15.76 -14.99 33.37 o 7 14 0 23.77 2.63 42.76 o 8 14 0 9.15 -48.51 45.08 o 9 14 0 53.08 165.65 79.56 o 1 15 0 32.40 17.54 36.55 o 2 15 0 379.55 422.92 52.40 o 3 15 0 38.36 31.60 64.30 o 4 15 0 342.30 249.56 80.65 o 5 15 0 34.38 14.70 30.68 o 6 15 0 133.10 150.41 39.68 o 7 15 0 69.37 68.11 42.38 o 0 16 0 28.80 -23.08 34.23 o 1 16 0 5.28 40.44 39.68 o 2 16 0 0.07 -62.29 41.53 o 3 16 0 13.39 23.58 49.25 o 4 16 0 2.68 70.84 74.11 o -17 1 1 1.97 -43.08 85.92 o -16 1 1 6.75 23.68 81.30 o -15 1 1 9.82 32.47 102.44 o -14 1 1 28.26 31.61 70.29 o -13 1 1 156.25 96.48 52.31 o -12 1 1 587.72 586.11 115.61 o -11 1 1 156.38 192.20 38.97 o -10 1 1 3303.00 3298.99 109.79 o -9 1 1 54.27 106.30 25.63 o -8 1 1 451.49 533.99 48.38 o -7 1 1 353.54 358.13 26.01 o -6 1 1 538.69 526.41 24.82 o -5 1 1 12700.42 12372.59 206.57 o -4 1 1 90.14 78.86 12.56 o -3 1 1 21193.69 21074.89 365.35 o -2 1 1 1756.21 1724.01 33.52 o -1 1 1 6872.24 6810.76 156.11 o 0 1 1 1605.77 1501.51 48.47 o 1 1 1 1089.32 1133.03 21.03 o 2 1 1 143.79 157.96 8.90 o 3 1 1 363.19 384.73 15.48 o 4 1 1 10.60 2.29 9.01 o 5 1 1 7615.05 7368.50 136.69 o 6 1 1 23.43 50.43 15.98 o 7 1 1 373.96 355.12 27.72 o 8 1 1 52.69 34.78 22.97 o 9 1 1 213.72 265.16 31.48 o 10 1 1 2.79 -28.28 31.03 o 11 1 1 926.45 1040.65 63.39 o 12 1 1 241.53 250.67 46.96 o 13 1 1 0.19 43.47 52.70 o 14 1 1 6.06 -18.23 68.17 o 15 1 1 94.53 230.78 87.04 o 16 1 1 4.67 3.94 80.84 o 17 1 1 1.54 30.51 90.16 o -17 2 1 13.46 109.50 89.57 o -16 2 1 15.84 117.41 83.39 o -15 2 1 174.53 190.17 79.37 o -14 2 1 92.36 176.83 59.81 o -13 2 1 376.12 406.61 109.45 o -12 2 1 30.07 4.02 37.94 o -11 2 1 289.43 227.16 35.02 o -10 2 1 130.76 199.10 31.74 o -9 2 1 688.63 633.68 56.07 o -8 2 1 4540.88 4423.99 109.51 o -7 2 1 54.57 36.46 19.85 o -6 2 1 133.05 140.61 20.85 o -5 2 1 480.68 469.91 20.13 o -4 2 1 219.71 212.70 12.11 o -3 2 1 2599.92 2856.49 51.17 o -2 2 1 2205.88 2172.25 35.95 o -1 2 1 3165.53 3323.86 63.97 o 0 2 1 6420.44 6618.31 123.98 o 1 2 1 3711.25 3705.97 55.45 o 2 2 1 8139.17 7951.38 131.43 o 3 2 1 371.98 437.86 15.17 o 4 2 1 2900.08 2817.94 53.92 o 5 2 1 8218.02 8527.27 185.68 o 6 2 1 322.05 362.81 29.33 o 7 2 1 3823.39 3719.29 198.04 o 8 2 1 304.92 296.29 29.43 o 9 2 1 1054.71 1203.87 53.27 o 10 2 1 191.18 205.18 32.98 o 11 2 1 43.96 -17.97 39.95 o 12 2 1 19.34 46.78 49.30 o 13 2 1 0.49 36.05 51.13 o 14 2 1 55.46 50.55 71.55 o 15 2 1 0.46 -63.59 75.11 o 16 2 1 4.73 -3.82 84.36 o 17 2 1 5.17 49.35 91.97 o -17 3 1 3.00 42.50 87.85 o -16 3 1 3.71 -31.39 76.10 o -15 3 1 3.25 -43.27 73.57 o -14 3 1 79.90 147.96 58.43 o -13 3 1 375.14 398.87 62.29 o -12 3 1 43.37 14.33 43.41 o -11 3 1 42.50 46.93 32.38 o -10 3 1 157.65 181.92 35.30 o -9 3 1 238.01 376.52 80.38 o -8 3 1 1039.38 1024.40 80.32 o -7 3 1 1274.88 1571.01 53.17 o -6 3 1 821.71 759.12 30.61 o -5 3 1 1008.06 1088.58 44.48 o -4 3 1 2544.84 2728.22 55.15 o -3 3 1 17271.10 17527.57 268.56 o -2 3 1 777.76 824.49 17.44 o -1 3 1 1051.21 1080.68 30.07 o 0 3 1 3120.80 3066.65 72.05 o 1 3 1 599.21 714.50 14.61 o 2 3 1 196.47 194.19 9.75 o 3 3 1 41.61 14.97 9.27 o 4 3 1 1941.64 1917.20 45.23 o 5 3 1 2106.11 2102.22 52.32 o 6 3 1 84.60 59.52 25.54 o 7 3 1 260.74 280.42 32.33 o 8 3 1 205.53 319.89 45.83 o 9 3 1 110.65 84.01 23.51 o 10 3 1 143.24 100.90 34.70 o 11 3 1 1.11 -10.21 42.72 o 12 3 1 67.28 93.41 77.65 o 13 3 1 93.90 94.55 54.35 o 14 3 1 2.92 8.02 62.00 o 15 3 1 17.34 -14.99 75.13 o 16 3 1 17.39 -20.61 82.52 o 17 3 1 56.49 36.89 94.21 o -17 4 1 9.61 -47.29 84.36 o -16 4 1 27.79 19.48 79.91 o -15 4 1 0.61 -47.17 57.29 o -14 4 1 45.66 77.37 57.15 o -13 4 1 83.27 67.73 52.38 o -12 4 1 52.47 -39.30 43.32 o -11 4 1 2.69 3.73 39.97 o -10 4 1 101.19 76.89 29.30 o -9 4 1 667.93 667.59 40.04 o -8 4 1 2661.82 2728.78 76.81 o -7 4 1 1391.26 1413.34 50.34 o -6 4 1 267.68 243.67 22.76 o -5 4 1 219.59 230.11 17.81 o -4 4 1 5993.80 6368.62 116.95 o -3 4 1 3983.90 4230.13 78.14 o -2 4 1 3564.91 3914.28 76.96 o -1 4 1 14250.82 14684.80 388.84 o 0 4 1 6124.16 6282.60 144.93 o 1 4 1 1628.54 1557.03 36.22 o 2 4 1 21490.03 21856.46 353.41 o 3 4 1 44.46 103.29 11.72 o 4 4 1 52.97 36.83 11.84 o 5 4 1 10.02 50.94 15.34 o 6 4 1 1.91 4.52 18.01 o 7 4 1 1981.40 2056.64 62.63 o 8 4 1 465.44 516.33 36.48 o 9 4 1 227.80 183.92 31.58 o 10 4 1 1.48 -14.94 28.50 o 11 4 1 16.07 49.07 43.48 o 12 4 1 115.69 174.22 53.72 o 13 4 1 0.74 -24.90 52.67 o 14 4 1 0.27 -6.72 58.03 o 15 4 1 1.18 155.70 83.83 o 16 4 1 3.91 -27.58 94.27 o -17 5 1 15.96 -86.02 83.48 o -16 5 1 0.35 15.79 82.07 o -15 5 1 16.50 -22.24 57.11 o -14 5 1 15.76 -13.14 55.22 o -13 5 1 50.14 113.28 68.60 o -12 5 1 9.57 29.29 46.14 o -11 5 1 628.30 695.23 62.45 o -10 5 1 179.17 102.13 30.52 o -9 5 1 11.93 9.75 24.86 o -8 5 1 245.85 231.76 27.48 o -7 5 1 53.46 46.33 20.79 o -6 5 1 2597.90 2529.45 62.14 o -5 5 1 1228.38 1297.67 38.59 o -4 5 1 4479.34 4336.44 82.36 o -3 5 1 1575.26 1776.82 40.06 o -2 5 1 258.94 258.69 20.11 o -1 5 1 10298.42 10831.54 354.86 o 0 5 1 62.12 27.17 11.03 o 1 5 1 111.15 110.72 15.87 o 2 5 1 28.05 50.55 12.35 o 3 5 1 4062.01 4360.54 81.92 o 4 5 1 2622.69 2703.59 61.18 o 5 5 1 2756.41 2752.83 64.79 o 6 5 1 163.64 150.95 20.63 o 7 5 1 378.68 443.69 31.33 o 8 5 1 385.57 330.36 46.88 o 9 5 1 86.68 73.99 28.23 o 10 5 1 614.04 546.06 55.01 o 11 5 1 4.07 -57.08 39.07 o 12 5 1 25.38 101.10 50.17 o 13 5 1 24.14 46.12 57.11 o 14 5 1 1.96 -9.50 59.53 o 15 5 1 29.07 -24.28 75.33 o 16 5 1 5.60 -43.91 78.35 o -16 6 1 5.27 59.43 65.58 o -15 6 1 0.28 89.65 63.81 o -14 6 1 4.45 -22.86 54.96 o -13 6 1 58.34 110.84 54.61 o -12 6 1 140.11 123.29 50.99 o -11 6 1 2.68 -19.54 40.36 o -10 6 1 166.75 257.60 44.41 o -9 6 1 56.40 121.81 28.99 o -8 6 1 92.58 146.82 26.44 o -7 6 1 190.20 128.73 26.27 o -6 6 1 22.38 4.73 18.18 o -5 6 1 681.75 710.43 30.67 o -4 6 1 90.24 142.18 14.08 o -3 6 1 18.06 62.19 14.02 o -2 6 1 5112.20 5619.23 157.09 o -1 6 1 4334.11 4355.92 149.50 o 0 6 1 8972.11 10020.51 266.56 o 2 6 1 382.51 418.12 16.49 o 3 6 1 1481.67 1606.80 36.37 o 4 6 1 5089.93 5280.46 108.03 o 5 6 1 991.95 1014.64 39.06 o 6 6 1 12.36 21.59 20.50 o 7 6 1 495.36 482.77 49.23 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