#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217956.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_2217956_Fobs loop_ _publ_author_name 'Tamazyan, Rafael' 'Ayvazyan, Armen' 'Markosyan, Ashot' 'Gabrielyan, Siranush' _publ_section_title ; 1-Benzyl-3-(2-furylmethyl)-1,2,3,4,5,6-hexahydrospiro[benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione ; _journal_coeditor_code KP2162 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o748 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.900 _cell_angle_beta 97.950 _cell_angle_gamma 115.410 _cell_length_a 10.6150 _cell_length_b 11.4723 _cell_length_c 11.9227 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file kp2162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ma_5189 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 162.38 _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, -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 1882.23 1780.74 6.90 o 2 0 0 3179.99 3032.76 12.79 o 3 0 0 492.01 506.63 6.70 o 4 0 0 1270.78 1328.88 12.49 o 5 0 0 56.25 67.16 2.10 o 6 0 0 109.55 122.83 3.70 o 7 0 0 43.24 50.17 1.70 o 8 0 0 0.00 -0.20 1.20 o 9 0 0 60.53 65.26 2.30 o 10 0 0 9.15 9.10 1.80 o 11 0 0 0.76 2.00 1.60 o 12 0 0 2.35 4.90 1.90 o -13 1 0 0.25 2.70 2.00 o -12 1 0 1.36 6.30 1.90 o -11 1 0 3.88 0.90 1.60 o -10 1 0 29.83 30.38 1.90 o -9 1 0 0.18 -1.30 1.30 o -8 1 0 0.00 0.50 1.20 o -7 1 0 28.87 31.28 1.40 o -6 1 0 225.15 217.68 6.40 o -5 1 0 91.81 91.15 2.60 o -4 1 0 2645.67 2670.56 16.49 o -3 1 0 234.75 236.37 4.40 o -2 1 0 55.85 49.07 1.40 o -1 1 0 175.01 164.51 2.20 o 0 1 0 2339.34 2171.80 7.18 o 1 1 0 306.01 294.14 3.80 o 2 1 0 1024.63 985.17 8.50 o 3 1 0 182.18 176.90 4.50 o 4 1 0 485.38 475.14 8.20 o 5 1 0 17.64 14.39 1.10 o 6 1 0 6.46 7.30 1.10 o 7 1 0 1.28 1.20 1.20 o 8 1 0 8.91 8.40 1.30 o 9 1 0 0.78 2.50 1.30 o 10 1 0 22.81 24.99 2.10 o 11 1 0 5.02 1.80 1.90 o 12 1 0 3.68 2.90 2.20 o -13 2 0 1.71 3.00 2.00 o -12 2 0 7.05 7.10 1.80 o -11 2 0 11.46 9.49 1.80 o -10 2 0 51.23 46.28 2.10 o -9 2 0 23.70 24.99 1.60 o -8 2 0 24.87 25.79 1.50 o -7 2 0 111.91 130.43 3.60 o -6 2 0 509.05 580.39 9.79 o -5 2 0 569.14 647.45 9.20 o -4 2 0 475.87 492.43 7.00 o -3 2 0 1793.64 1791.43 11.39 o -2 2 0 1179.53 1055.93 7.50 o -1 2 0 2773.29 2626.68 10.89 o 0 2 0 468.69 435.83 5.20 o 1 2 0 5.70 6.60 0.60 o 2 2 0 728.77 744.40 8.80 o 3 2 0 570.42 621.17 9.00 o 4 2 0 1.99 1.90 0.70 o 5 2 0 5.17 5.70 1.00 o 6 2 0 472.87 436.66 10.79 o 7 2 0 1.02 1.00 1.30 o 8 2 0 4.04 3.60 1.30 o 9 2 0 3.63 5.00 1.60 o 10 2 0 4.41 8.90 2.00 o 11 2 0 6.25 5.70 2.10 o -13 3 0 1.21 -0.10 2.00 o -12 3 0 0.20 -1.20 1.70 o -11 3 0 27.95 27.79 1.90 o -10 3 0 90.31 74.86 2.40 o -9 3 0 61.02 46.28 1.80 o -8 3 0 56.20 58.47 1.80 o -7 3 0 59.83 54.67 1.80 o -6 3 0 154.75 173.81 4.80 o -5 3 0 25.07 29.88 1.00 o -4 3 0 90.82 76.06 2.30 o -3 3 0 348.16 366.10 5.60 o -2 3 0 3.59 2.60 0.60 o -1 3 0 1.99 5.10 0.60 o 0 3 0 438.45 437.02 7.35 o 1 3 0 217.82 234.07 5.10 o 2 3 0 120.47 117.24 3.60 o 3 3 0 167.97 164.81 4.60 o 4 3 0 4.34 7.50 1.00 o 5 3 0 536.02 527.12 11.29 o 6 3 0 176.31 158.81 4.70 o 7 3 0 14.25 12.09 1.50 o 8 3 0 44.48 41.68 2.20 o 9 3 0 35.98 38.38 2.40 o 10 3 0 0.71 -0.30 1.80 o -14 4 0 17.87 22.59 2.70 o -13 4 0 1.61 0.10 1.90 o -12 4 0 12.18 15.49 1.80 o -11 4 0 34.19 33.28 1.90 o -10 4 0 2.65 2.40 1.30 o -9 4 0 19.15 12.39 1.50 o -8 4 0 0.01 2.70 1.00 o -7 4 0 12.28 12.39 1.10 o -6 4 0 15.23 17.39 1.00 o -5 4 0 306.86 299.24 6.50 o -4 4 0 2017.35 2078.58 15.39 o -3 4 0 45.99 45.08 1.40 o -2 4 0 83.95 93.35 2.80 o -1 4 0 14.66 15.39 0.70 o 0 4 0 18.40 18.44 0.57 o 1 4 0 1183.55 1229.94 12.89 o 2 4 0 278.27 324.23 7.40 o 3 4 0 93.10 85.35 2.40 o 4 4 0 0.00 3.10 1.10 o 5 4 0 230.94 223.78 6.60 o 6 4 0 10.88 9.69 1.40 o 7 4 0 26.04 20.29 1.90 o 8 4 0 35.14 40.38 2.30 o 9 4 0 20.14 25.29 2.30 o 10 4 0 1.59 3.00 2.10 o -14 5 0 6.20 11.29 2.30 o -13 5 0 10.66 9.89 2.20 o -12 5 0 10.47 10.19 1.90 o -11 5 0 26.93 28.08 1.90 o -10 5 0 14.13 13.99 1.50 o -9 5 0 28.40 23.49 1.60 o -8 5 0 2.13 1.90 1.10 o -7 5 0 334.71 301.84 8.30 o -6 5 0 51.27 48.17 1.40 o -5 5 0 721.85 675.64 10.09 o -4 5 0 1300.16 1338.68 13.29 o -3 5 0 126.26 136.83 4.00 o -2 5 0 678.65 783.68 9.89 o -1 5 0 1.48 3.00 0.70 o 0 5 0 265.91 268.26 18.44 o 1 5 0 20.54 17.19 1.10 o 2 5 0 1.00 0.90 0.90 o 3 5 0 181.12 180.00 5.40 o 4 5 0 0.27 -0.50 1.20 o 5 5 0 127.95 114.24 3.60 o 6 5 0 73.69 72.46 2.50 o 7 5 0 22.06 27.98 2.10 o 8 5 0 11.24 12.99 2.00 o 9 5 0 1.74 0.80 2.00 o -14 6 0 1.49 6.10 2.10 o -13 6 0 7.00 10.29 1.90 o -12 6 0 0.04 3.60 1.80 o -11 6 0 23.98 18.89 1.80 o -10 6 0 23.69 24.09 1.60 o -9 6 0 14.68 15.39 1.50 o -8 6 0 10.62 7.10 1.30 o -7 6 0 300.67 293.34 8.20 o -6 6 0 223.71 219.98 5.80 o -5 6 0 20.72 16.99 1.10 o -4 6 0 113.57 112.24 3.50 o -3 6 0 0.23 1.20 0.70 o -2 6 0 179.50 206.59 5.90 o -1 6 0 16.90 13.99 1.00 o 0 6 0 24.11 26.33 1.10 o 1 6 0 3.46 5.60 1.10 o 2 6 0 98.35 96.95 2.70 o 3 6 0 2.16 -0.10 1.30 o 4 6 0 35.47 25.89 1.80 o 5 6 0 4.27 3.60 1.50 o 6 6 0 38.74 37.28 2.30 o 7 6 0 0.62 -1.90 1.90 o 8 6 0 0.84 -0.30 2.00 o -14 7 0 1.81 -0.30 2.00 o -13 7 0 0.41 -1.10 1.80 o -12 7 0 9.16 4.50 1.90 o -11 7 0 22.37 23.59 1.80 o -10 7 0 0.47 0.30 1.30 o -9 7 0 413.23 407.98 11.29 o -8 7 0 230.01 235.57 7.00 o -7 7 0 16.93 19.39 1.30 o -6 7 0 114.77 115.04 3.50 o -5 7 0 64.34 57.27 1.70 o -4 7 0 370.87 357.11 8.50 o -3 7 0 168.22 174.51 5.30 o -2 7 0 164.68 170.21 4.90 o -1 7 0 29.61 34.38 1.40 o 0 7 0 0.16 0.60 0.71 o 1 7 0 0.82 1.40 1.20 o 2 7 0 1.40 -0.20 1.20 o 3 7 0 2.59 4.30 1.30 o 4 7 0 49.32 51.37 2.10 o 5 7 0 0.52 -1.80 1.80 o 6 7 0 0.19 -1.70 1.70 o 7 7 0 16.68 24.49 2.40 o -14 8 0 0.00 0.80 1.90 o -13 8 0 0.05 -0.30 1.70 o -12 8 0 4.82 3.40 1.60 o -11 8 0 27.11 26.19 1.80 o -10 8 0 59.00 60.07 2.20 o -9 8 0 1.35 7.20 1.40 o -8 8 0 95.89 86.25 2.50 o -7 8 0 9.34 9.39 1.30 o -6 8 0 91.99 93.15 2.70 o -5 8 0 43.19 40.98 1.60 o -4 8 0 293.28 288.04 8.30 o -3 8 0 436.81 444.76 10.19 o -2 8 0 2.50 3.40 1.10 o -1 8 0 42.80 42.18 1.70 o 0 8 0 0.08 0.10 0.81 o 1 8 0 37.70 33.38 1.80 o 2 8 0 1.22 2.80 1.30 o 3 8 0 8.33 3.80 1.50 o 4 8 0 19.82 22.69 2.00 o 5 8 0 1.85 1.10 1.80 o 6 8 0 4.07 5.60 2.10 o -14 9 0 13.21 16.79 2.20 o -13 9 0 0.78 1.60 1.80 o -12 9 0 0.56 -0.10 1.60 o -11 9 0 5.35 6.90 1.60 o -10 9 0 15.86 13.49 1.70 o -9 9 0 19.16 19.19 1.80 o -8 9 0 1.48 -0.40 1.40 o -7 9 0 0.24 1.10 1.20 o -6 9 0 0.81 2.20 1.20 o -5 9 0 34.02 33.18 1.70 o -4 9 0 0.56 1.70 1.20 o -3 9 0 307.27 291.44 8.10 o -2 9 0 44.47 46.97 1.90 o -1 9 0 41.80 43.68 1.90 o 0 9 0 3.38 4.61 0.99 o 1 9 0 66.03 59.27 2.30 o 2 9 0 0.36 -1.50 1.50 o 3 9 0 14.73 18.99 1.90 o 4 9 0 13.11 11.29 2.10 o 5 9 0 11.57 18.19 2.40 o -14 10 0 21.32 17.49 2.60 o -13 10 0 10.41 2.60 2.40 o -12 10 0 7.29 9.69 1.80 o -11 10 0 9.49 12.09 1.80 o -10 10 0 0.05 -0.40 1.60 o -9 10 0 64.06 55.37 2.40 o -8 10 0 102.91 111.54 3.10 o -7 10 0 68.11 63.37 2.20 o -6 10 0 23.58 21.89 1.60 o -5 10 0 140.09 129.33 4.00 o -4 10 0 97.21 94.75 2.80 o -3 10 0 7.03 7.40 1.40 o -2 10 0 5.54 2.30 1.40 o -1 10 0 1.39 -1.10 1.50 o 0 10 0 1.36 5.00 1.55 o 1 10 0 3.40 5.50 1.60 o 2 10 0 0.01 -1.60 1.60 o 3 10 0 0.99 1.30 1.90 o 4 10 0 8.00 6.90 2.30 o -14 11 0 26.14 31.78 2.80 o -13 11 0 0.87 0.00 1.90 o -12 11 0 0.00 -1.80 1.80 o -11 11 0 29.94 29.18 2.10 o -10 11 0 57.67 57.47 2.60 o -9 11 0 0.92 7.00 1.50 o -8 11 0 0.01 0.20 1.30 o -7 11 0 4.91 1.10 1.50 o -6 11 0 4.58 5.80 1.50 o -5 11 0 2.30 1.70 1.40 o -4 11 0 10.73 6.50 1.40 o -3 11 0 7.55 7.40 1.40 o -2 11 0 0.01 -1.50 1.50 o -1 11 0 0.96 7.00 1.60 o 0 11 0 1.18 -0.96 1.16 o 1 11 0 4.77 5.50 1.90 o 2 11 0 0.03 -1.00 1.70 o 3 11 0 0.05 4.00 1.90 o -13 12 0 4.62 4.60 2.20 o -12 12 0 0.65 0.70 1.80 o -11 12 0 0.01 -1.50 1.70 o -10 12 0 27.82 30.18 2.20 o -9 12 0 2.93 2.50 1.60 o -8 12 0 7.71 10.29 1.60 o -7 12 0 31.02 29.88 2.20 o -6 12 0 15.54 16.59 1.80 o -5 12 0 1.83 1.10 1.50 o -4 12 0 4.16 5.90 1.60 o -3 12 0 5.64 10.59 1.60 o -2 12 0 1.31 0.80 1.70 o -1 12 0 6.15 5.60 1.80 o 0 12 0 0.10 0.20 1.60 o 1 12 0 1.20 -2.10 2.10 o -13 13 0 0.94 5.40 2.00 o -12 13 0 1.01 -1.10 2.10 o -11 13 0 0.02 -1.70 1.70 o -10 13 0 6.35 10.59 1.90 o -9 13 0 5.79 9.59 1.70 o -8 13 0 4.15 4.00 1.60 o -7 13 0 0.18 0.50 1.50 o -6 13 0 2.97 5.70 1.60 o -5 13 0 6.05 9.49 1.80 o -4 13 0 1.54 3.00 1.80 o -3 13 0 0.01 1.50 1.70 o -2 13 0 0.81 3.00 1.70 o -1 13 0 0.19 -0.70 1.90 o 0 13 0 0.20 2.46 2.70 o -11 14 0 0.01 0.30 2.00 o -10 14 0 1.72 -0.10 2.00 o -9 14 0 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5.79 3.50 1.90 o 12 -13 1 0.85 5.40 1.80 o 13 -13 1 0.00 0.90 2.00 o -2 -12 1 0.15 -0.50 2.10 o -1 -12 1 7.30 2.50 2.30 o 0 -12 1 0.50 1.61 1.16 o 1 -12 1 0.15 2.90 1.50 o 2 -12 1 7.62 10.99 1.70 o 3 -12 1 8.27 8.40 1.70 o 4 -12 1 0.39 -0.10 1.50 o 5 -12 1 12.01 9.39 1.80 o 6 -12 1 1.25 4.50 1.60 o 7 -12 1 1.32 0.80 1.50 o 8 -12 1 3.31 6.00 1.60 o 9 -12 1 19.68 20.49 2.10 o 10 -12 1 1.86 0.40 1.80 o 11 -12 1 0.00 -0.50 1.70 o 12 -12 1 18.20 18.69 2.30 o 13 -12 1 4.72 -1.00 2.40 o -3 -11 1 0.38 14.59 2.10 o -2 -11 1 11.11 9.29 2.10 o -1 -11 1 0.24 -1.60 1.60 o 0 -11 1 0.12 -1.09 1.09 o 1 -11 1 4.31 3.80 1.60 o 2 -11 1 12.61 15.39 1.70 o 3 -11 1 9.19 9.49 1.60 o 4 -11 1 1.89 4.50 1.30 o 5 -11 1 102.24 93.15 3.10 o 6 -11 1 0.94 0.10 1.30 o 7 -11 1 0.98 0.50 1.40 o 8 -11 1 56.53 54.77 2.40 o 9 -11 1 171.38 170.71 5.70 o 10 -11 1 0.00 -0.50 1.70 o 11 -11 1 0.04 -1.70 1.70 o 12 -11 1 2.36 0.50 1.80 o 13 -11 1 2.20 4.40 1.80 o 14 -11 1 0.05 7.10 2.10 o -5 -10 1 0.15 7.90 2.20 o -4 -10 1 0.06 -0.40 1.80 o -3 -10 1 0.05 1.30 1.70 o -2 -10 1 1.02 -0.60 1.50 o -1 -10 1 17.19 17.29 1.70 o 0 -10 1 15.23 15.28 1.16 o 1 -10 1 4.36 3.80 1.50 o 2 -10 1 132.16 122.73 3.60 o 3 -10 1 304.32 280.65 8.30 o 4 -10 1 54.10 51.27 2.10 o 5 -10 1 56.41 59.27 2.00 o 6 -10 1 11.96 12.49 1.40 o 7 -10 1 47.52 41.78 2.00 o 8 -10 1 234.08 229.58 6.50 o 9 -10 1 376.16 370.60 10.19 o 10 -10 1 5.82 3.40 1.60 o 11 -10 1 15.44 16.19 1.90 o 12 -10 1 0.00 1.20 1.60 o 13 -10 1 1.60 2.40 1.70 o 14 -10 1 0.01 -1.50 2.00 o -6 -9 1 0.62 -1.40 2.00 o -5 -9 1 16.33 23.79 2.20 o -4 -9 1 0.48 -0.50 1.70 o -3 -9 1 0.16 -1.60 1.60 o -2 -9 1 0.06 1.00 1.40 o -1 -9 1 1.92 0.70 1.30 o 0 -9 1 6.15 3.68 1.00 o 1 -9 1 12.45 14.19 1.40 o 2 -9 1 0.16 0.70 1.20 o 3 -9 1 5.81 4.50 1.30 o 4 -9 1 11.68 11.89 1.30 o 5 -9 1 133.16 137.03 3.90 o 6 -9 1 0.88 0.10 1.20 o 7 -9 1 29.01 29.98 1.70 o 8 -9 1 6.17 6.20 1.30 o 9 -9 1 189.75 174.71 5.40 o 10 -9 1 0.47 2.30 1.30 o 11 -9 1 0.43 2.20 1.40 o 12 -9 1 0.01 -1.50 1.50 o 13 -9 1 0.68 1.30 1.70 o 14 -9 1 12.62 18.19 2.50 o -7 -8 1 7.52 7.30 2.20 o -6 -8 1 7.18 6.50 1.90 o -5 -8 1 30.91 30.08 2.30 o -4 -8 1 0.03 -2.20 2.20 o -3 -8 1 7.69 7.40 1.40 o -2 -8 1 17.52 9.69 1.70 o -1 -8 1 43.48 42.88 1.90 o 0 -8 1 17.61 19.00 0.99 o 1 -8 1 9.68 9.59 1.20 o 2 -8 1 77.06 83.75 2.60 o 3 -8 1 297.73 282.25 8.30 o 4 -8 1 35.28 33.88 1.50 o 5 -8 1 47.78 46.77 1.60 o 6 -8 1 5.60 5.20 1.20 o 7 -8 1 27.64 27.69 1.60 o 8 -8 1 6.04 6.50 1.30 o 9 -8 1 0.52 -1.30 1.30 o 10 -8 1 18.94 21.19 1.70 o 11 -8 1 4.25 4.50 1.60 o 12 -8 1 0.08 8.70 2.10 o 13 -8 1 0.62 2.40 1.70 o 14 -8 1 2.20 3.90 2.10 o -8 -7 1 14.20 19.89 2.60 o -7 -7 1 19.23 15.59 2.30 o -6 -7 1 3.74 2.30 1.60 o -5 -7 1 33.42 26.69 2.10 o -4 -7 1 0.13 -0.50 1.40 o -3 -7 1 3.75 6.70 1.40 o -2 -7 1 22.59 22.89 1.50 o -1 -7 1 1.11 -0.70 1.00 o 0 -7 1 5.20 3.52 0.71 o 1 -7 1 0.78 2.30 0.90 o 2 -7 1 1.97 4.80 0.90 o 3 -7 1 60.40 62.07 1.90 o 4 -7 1 61.30 59.77 1.80 o 5 -7 1 166.53 165.81 5.20 o 6 -7 1 129.26 140.62 4.10 o 7 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