#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011696.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_2011696_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Yadav, Veejendra K.' 'Senthil, Govindaraji' _publ_section_title ; Some Diels--Alder adducts of 6-vinyl-1-oxa-4-thiaspiro[4.5]dec-6-ene ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 82 _journal_page_last 85 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.710 _cell_angle_gamma 90.000 _cell_length_a 12.0470 _cell_length_b 7.8080 _cell_length_c 9.7180 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8314 _[local]_cod_data_source_file da1148IIasup2.hkl _[local]_cod_data_source_block IIa #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound-IIa ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.75 _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' 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 0 186.38 214.80 0.91 o 3 0 0 0.26 -0.41 0.41 o 4 0 0 5123.71 6846.03 37.59 o 5 0 0 434.95 460.24 2.36 o 6 0 0 339.75 361.65 2.27 o 7 0 0 0.07 0.81 0.42 o 8 0 0 187.41 165.36 1.93 o 9 0 0 328.70 327.84 2.90 o 10 0 0 1.95 1.90 0.57 o 11 0 0 2.56 3.19 0.48 o 12 0 0 29.45 27.85 0.95 o 13 0 0 1.06 0.84 0.38 o 1 1 0 628.58 889.67 8.47 o 2 1 0 2924.85 3940.43 21.38 o 3 1 0 773.26 1136.66 13.73 o 4 1 0 910.03 945.68 2.83 o 5 1 0 1065.70 1121.50 3.54 o 6 1 0 125.01 112.62 1.29 o 7 1 0 583.30 584.29 3.21 o 8 1 0 115.33 125.61 1.69 o 9 1 0 56.35 61.52 1.12 o 10 1 0 20.11 15.29 0.70 o 11 1 0 76.79 76.44 1.50 o 12 1 0 1.08 0.30 0.45 o 13 1 0 52.48 51.57 1.02 o 0 2 0 695.28 1083.84 12.47 o 1 2 0 70.47 73.87 0.67 o 2 2 0 35.20 31.84 0.52 o 3 2 0 711.68 747.75 2.50 o 4 2 0 26.45 24.29 0.47 o 5 2 0 1041.02 1055.13 3.70 o 6 2 0 21.00 24.63 0.58 o 7 2 0 0.18 0.77 0.31 o 8 2 0 62.09 69.61 1.32 o 9 2 0 0.86 0.19 0.49 o 10 2 0 13.64 11.21 0.60 o 11 2 0 66.29 68.95 1.44 o 12 2 0 4.45 5.52 0.53 o 13 2 0 4.81 4.56 0.43 o 1 3 0 32.94 30.87 0.56 o 2 3 0 99.46 93.62 0.98 o 3 3 0 711.19 767.77 2.97 o 4 3 0 219.64 262.12 1.88 o 5 3 0 99.63 90.15 1.22 o 6 3 0 111.67 109.27 1.46 o 7 3 0 152.23 155.16 1.88 o 8 3 0 199.73 214.21 2.36 o 9 3 0 60.85 62.05 1.19 o 10 3 0 25.21 26.49 0.82 o 11 3 0 22.84 23.62 0.86 o 12 3 0 49.54 53.44 1.07 o 13 3 0 0.37 0.85 0.30 o 0 4 0 201.69 206.26 1.65 o 1 4 0 437.70 476.00 2.53 o 2 4 0 169.09 205.83 1.72 o 3 4 0 311.66 331.91 2.28 o 4 4 0 53.27 70.02 1.18 o 5 4 0 26.18 24.86 0.69 o 6 4 0 140.18 142.40 1.83 o 7 4 0 194.60 201.87 2.29 o 8 4 0 188.58 191.40 2.33 o 9 4 0 82.83 81.58 1.59 o 10 4 0 53.06 51.79 1.23 o 11 4 0 6.63 6.26 0.56 o 12 4 0 5.93 5.03 0.44 o 1 5 0 193.79 217.67 2.02 o 2 5 0 24.12 25.57 0.67 o 3 5 0 76.54 78.43 1.32 o 4 5 0 6.85 5.81 0.44 o 5 5 0 50.52 62.21 1.12 o 6 5 0 127.63 115.98 1.80 o 7 5 0 19.75 22.14 0.79 o 8 5 0 29.32 28.76 0.87 o 9 5 0 60.45 65.71 1.40 o 10 5 0 8.96 11.12 0.63 o 11 5 0 2.17 2.16 0.40 o 0 6 0 7.39 9.65 0.53 o 1 6 0 10.48 14.54 0.60 o 2 6 0 131.04 139.57 1.92 o 3 6 0 14.27 18.53 0.70 o 4 6 0 47.29 50.83 1.06 o 5 6 0 27.38 31.71 0.88 o 6 6 0 8.74 13.75 0.66 o 7 6 0 17.79 15.26 0.67 o 8 6 0 33.44 39.33 1.07 o 9 6 0 4.45 4.34 0.50 o 10 6 0 2.75 3.25 0.41 o 1 7 0 61.62 75.47 1.50 o 2 7 0 96.63 102.10 1.77 o 3 7 0 113.19 118.69 1.86 o 4 7 0 60.82 65.45 1.22 o 5 7 0 7.21 6.25 0.63 o 6 7 0 58.61 70.22 1.39 o 7 7 0 1.38 1.51 0.45 o 8 7 0 6.39 4.30 0.47 o 9 7 0 0.15 1.25 0.32 o 0 8 0 15.43 16.36 0.78 o 1 8 0 9.93 12.49 0.68 o 2 8 0 5.72 7.40 0.57 o 3 8 0 24.19 27.62 0.92 o 4 8 0 1.35 2.69 0.43 o 5 8 0 0.14 0.07 0.36 o 6 8 0 3.61 3.16 0.43 o 7 8 0 1.46 1.78 0.36 o 1 9 0 0.98 1.26 0.38 o 2 9 0 0.00 -0.16 0.36 o 3 9 0 3.35 2.52 0.38 o -14 0 1 9.73 9.39 0.47 o -13 0 1 14.60 13.78 0.65 o -12 0 1 33.06 34.19 1.02 o -11 0 1 0.62 2.24 0.43 o -10 0 1 8.44 7.77 0.56 o -9 0 1 58.05 69.06 1.33 o -8 0 1 6.46 8.38 0.45 o -7 0 1 44.30 48.39 0.92 o -6 0 1 406.30 457.14 2.41 o -5 0 1 21.72 20.25 0.42 o -4 0 1 376.60 367.67 1.65 o -3 0 1 7968.40 9613.19 36.15 o -2 0 1 338.15 593.51 7.46 o -1 0 1 337.51 523.25 5.78 o 1 0 1 389.45 538.77 6.77 o 2 0 1 355.75 331.82 1.27 o 3 0 1 1335.15 1825.29 18.14 o 4 0 1 185.59 189.11 1.33 o 5 0 1 233.70 212.90 1.61 o 6 0 1 40.75 33.80 0.65 o 7 0 1 401.67 385.90 2.73 o 8 0 1 7.36 9.66 0.55 o 9 0 1 20.75 24.29 0.78 o 10 0 1 56.69 63.83 1.19 o 11 0 1 12.53 10.95 0.69 o 12 0 1 1.21 2.42 0.42 o 13 0 1 1.25 1.23 0.34 o -13 1 1 23.38 24.34 0.78 o -12 1 1 17.75 16.52 0.77 o -11 1 1 25.98 27.86 0.84 o -10 1 1 46.69 54.36 1.12 o -9 1 1 10.36 9.70 0.56 o -8 1 1 306.42 322.16 2.57 o -7 1 1 187.54 215.48 1.91 o -6 1 1 1094.44 1141.43 3.90 o -5 1 1 1598.81 2377.23 25.72 o -4 1 1 406.71 423.40 1.84 o -3 1 1 6024.72 7561.20 34.26 o -2 1 1 2659.39 3696.17 20.68 o -1 1 1 6114.72 6288.66 23.83 o 0 1 1 3823.19 3380.14 71.40 o 1 1 1 954.92 1161.21 11.29 o 2 1 1 1047.45 1433.17 14.49 o 3 1 1 914.14 1324.10 16.23 o 4 1 1 1002.39 1000.03 3.15 o 5 1 1 73.49 75.82 1.00 o 6 1 1 175.77 210.41 1.84 o 7 1 1 207.75 213.72 2.07 o 8 1 1 41.67 42.32 0.93 o 9 1 1 64.08 60.97 1.16 o 10 1 1 54.72 46.23 1.03 o 11 1 1 22.11 21.32 0.85 o 12 1 1 15.63 15.46 0.69 o 13 1 1 2.61 2.46 0.36 o -13 2 1 19.47 22.62 0.75 o -12 2 1 16.53 17.18 0.75 o -11 2 1 10.52 9.07 0.56 o -10 2 1 95.82 104.29 1.75 o -9 2 1 306.25 317.80 2.86 o -8 2 1 731.54 744.57 4.04 o -7 2 1 183.28 180.42 1.85 o -6 2 1 238.50 261.04 1.99 o -5 2 1 455.85 495.34 2.46 o -4 2 1 589.84 563.89 2.38 o -3 2 1 1382.08 2044.81 20.91 o -2 2 1 909.12 1307.49 15.28 o -1 2 1 331.48 319.25 1.39 o 0 2 1 1389.59 1652.18 51.66 o 1 2 1 1042.33 1424.09 15.68 o 2 2 1 57.91 63.78 0.72 o 3 2 1 163.01 174.27 1.30 o 4 2 1 138.64 127.25 1.25 o 5 2 1 253.90 259.52 1.94 o 6 2 1 294.37 284.95 2.25 o 7 2 1 45.12 46.02 0.91 o 8 2 1 54.32 56.53 1.07 o 9 2 1 220.06 225.58 2.50 o 10 2 1 6.74 6.93 0.54 o 11 2 1 12.58 11.68 0.71 o 12 2 1 58.05 62.94 1.15 o -13 3 1 28.56 25.69 0.70 o -12 3 1 8.99 9.15 0.60 o -11 3 1 72.55 76.40 1.50 o -10 3 1 36.37 34.52 0.93 o -9 3 1 165.41 174.82 2.19 o -8 3 1 18.52 16.28 0.65 o -7 3 1 170.28 173.37 1.94 o -6 3 1 144.14 131.86 1.55 o -5 3 1 9.78 12.05 0.45 o -4 3 1 657.69 730.08 3.07 o -3 3 1 633.47 646.71 2.70 o -2 3 1 1003.14 1001.01 3.17 o -1 3 1 110.18 131.19 1.12 o 0 3 1 640.52 599.45 31.86 o 1 3 1 387.72 371.99 1.92 o 2 3 1 778.39 830.47 3.01 o 3 3 1 96.29 99.29 1.14 o 4 3 1 255.74 297.27 2.10 o 5 3 1 214.52 201.62 1.90 o 6 3 1 15.90 17.24 0.61 o 7 3 1 68.23 63.95 1.28 o 8 3 1 13.81 15.90 0.67 o 9 3 1 29.51 27.15 0.85 o 10 3 1 27.57 29.53 1.00 o 11 3 1 2.84 3.11 0.43 o 12 3 1 18.90 17.11 0.63 o -12 4 1 20.52 21.07 0.71 o -11 4 1 27.90 31.69 0.95 o -10 4 1 20.20 21.69 0.90 o -9 4 1 11.00 12.27 0.63 o -8 4 1 24.22 26.44 0.84 o -7 4 1 264.32 263.95 2.56 o -6 4 1 50.50 55.41 1.00 o -5 4 1 238.10 257.10 2.24 o -4 4 1 214.25 230.48 2.00 o -3 4 1 35.35 44.89 0.86 o -2 4 1 400.11 430.00 2.48 o -1 4 1 115.70 127.96 1.33 o 0 4 1 371.74 359.78 11.52 o 1 4 1 190.96 222.88 1.78 o 2 4 1 67.86 72.03 1.07 o 3 4 1 62.62 70.70 1.11 o 4 4 1 559.21 547.04 3.19 o 5 4 1 23.91 28.39 0.75 o 6 4 1 11.10 9.19 0.57 o 7 4 1 189.72 203.09 2.33 o 8 4 1 29.74 29.86 0.88 o 9 4 1 63.54 68.69 1.25 o 10 4 1 21.74 21.90 0.83 o 11 4 1 5.82 8.15 0.53 o -11 5 1 4.69 5.28 0.50 o -10 5 1 9.21 10.33 0.66 o -9 5 1 49.64 53.53 1.25 o -8 5 1 120.46 118.13 1.87 o -7 5 1 57.05 54.24 1.13 o -6 5 1 100.55 120.21 1.81 o -5 5 1 79.32 88.09 1.47 o -4 5 1 2.06 4.73 0.41 o -3 5 1 101.58 99.00 1.45 o -2 5 1 101.22 112.49 1.51 o -1 5 1 1.03 0.81 0.28 o 0 5 1 8.73 12.93 2.24 o 1 5 1 1.07 2.53 0.33 o 2 5 1 335.18 340.14 2.63 o 3 5 1 64.37 64.71 1.21 o 4 5 1 35.30 32.92 0.81 o 5 5 1 183.36 189.15 2.23 o 6 5 1 358.69 340.25 3.05 o 7 5 1 76.98 79.98 1.55 o 8 5 1 61.03 61.79 1.17 o 9 5 1 9.30 7.61 0.61 o 10 5 1 10.98 13.86 0.64 o 11 5 1 2.84 2.95 0.37 o -10 6 1 1.05 1.00 0.37 o -9 6 1 16.78 16.60 0.72 o -8 6 1 12.24 12.27 0.75 o -7 6 1 51.17 53.02 1.11 o -6 6 1 3.12 3.61 0.47 o -5 6 1 59.87 67.02 1.22 o -4 6 1 2.03 1.40 0.45 o -3 6 1 78.58 88.86 1.55 o -2 6 1 193.46 208.34 2.31 o -1 6 1 50.91 48.24 0.98 o 0 6 1 52.18 52.76 0.73 o 1 6 1 88.50 93.00 1.57 o 2 6 1 205.50 207.67 2.33 o 3 6 1 29.91 34.91 0.90 o 4 6 1 107.59 107.02 1.75 o 5 6 1 43.33 41.60 1.01 o 6 6 1 65.08 59.76 1.17 o 7 6 1 20.84 15.74 0.76 o 8 6 1 21.64 25.65 0.87 o 9 6 1 24.65 26.59 0.81 o 10 6 1 8.28 7.56 0.43 o -9 7 1 6.24 6.91 0.49 o -8 7 1 4.13 4.29 0.47 o -7 7 1 3.52 4.53 0.53 o -6 7 1 17.29 16.46 0.78 o -5 7 1 37.57 36.66 1.07 o -4 7 1 8.35 5.21 0.52 o -3 7 1 10.96 11.21 0.59 o -2 7 1 28.77 29.68 0.89 o -1 7 1 15.71 16.55 0.70 o 0 7 1 0.12 1.09 0.82 o 1 7 1 160.74 164.94 2.19 o 2 7 1 27.90 28.32 0.87 o 3 7 1 33.08 38.23 0.94 o 4 7 1 54.56 50.86 1.10 o 5 7 1 23.66 27.32 0.94 o 6 7 1 2.43 2.97 0.52 o 7 7 1 7.55 9.88 0.59 o 8 7 1 5.77 5.70 0.42 o -7 8 1 4.40 4.31 0.40 o -6 8 1 8.80 7.45 0.51 o -5 8 1 12.63 13.17 0.66 o -4 8 1 1.24 1.64 0.43 o -3 8 1 38.60 38.46 1.05 o -2 8 1 5.47 5.91 0.55 o -1 8 1 2.15 1.93 0.48 o 0 8 1 0.41 0.38 0.28 o 1 8 1 22.28 25.19 0.88 o 2 8 1 8.71 9.51 0.62 o 3 8 1 30.46 27.70 0.88 o 4 8 1 9.80 10.45 0.62 o 5 8 1 9.95 8.66 0.55 o 6 8 1 2.44 3.42 0.39 o -4 9 1 3.60 2.84 0.37 o -3 9 1 1.08 1.05 0.37 o -2 9 1 5.99 6.14 0.50 o -1 9 1 0.95 0.72 0.44 o 0 9 1 1.19 0.81 0.34 o 1 9 1 6.62 6.94 0.53 o 2 9 1 0.23 0.30 0.33 o 3 9 1 16.23 15.97 0.58 o -14 0 2 9.34 12.00 0.53 o -13 0 2 1.00 0.73 0.42 o -12 0 2 0.47 0.75 0.45 o -11 0 2 40.16 41.15 1.01 o -10 0 2 109.87 114.50 1.80 o -9 0 2 65.44 71.52 1.35 o -8 0 2 197.28 190.90 1.93 o -7 0 2 22.64 24.74 0.60 o -6 0 2 49.48 64.10 0.93 o -5 0 2 247.13 268.26 1.65 o -4 0 2 370.58 412.70 1.80 o -3 0 2 718.47 1018.20 12.69 o -2 0 2 9167.62 8754.90 32.99 o -1 0 2 3181.32 3219.24 18.79 o 0 0 2 943.58 1020.24 16.86 o 1 0 2 268.99 225.95 1.12 o 2 0 2 112.86 107.43 0.88 o 3 0 2 27.80 23.73 0.43 o 4 0 2 9.51 10.60 0.38 o 5 0 2 3.79 3.85 0.29 o 6 0 2 33.19 31.04 0.70 o 7 0 2 241.07 247.53 2.33 o 8 0 2 48.72 43.86 0.95 o 9 0 2 86.67 83.78 1.58 o 10 0 2 23.29 22.63 0.77 o 11 0 2 7.79 7.28 0.59 o 12 0 2 1.58 1.24 0.38 o -14 1 2 12.97 12.99 0.55 o -13 1 2 1.42 1.21 0.44 o -12 1 2 18.47 17.63 0.81 o -11 1 2 61.83 59.99 1.17 o -10 1 2 42.90 50.54 1.07 o -9 1 2 108.42 116.69 1.73 o -8 1 2 47.30 48.84 0.92 o -7 1 2 299.71 314.22 2.27 o -6 1 2 732.90 785.07 3.23 o -5 1 2 126.32 115.29 1.12 o -4 1 2 54.85 59.85 0.73 o -3 1 2 198.04 183.33 1.12 o -2 1 2 3071.02 3855.03 23.65 o -1 1 2 40.58 40.42 0.48 o 0 1 2 1343.56 1376.34 9.74 o 1 1 2 774.21 646.20 2.00 o 2 1 2 607.80 539.76 2.04 o 3 1 2 151.18 158.86 1.25 o 4 1 2 1060.76 1002.23 3.48 o 5 1 2 129.39 119.27 1.36 o 6 1 2 134.21 121.58 1.51 o 7 1 2 61.89 65.94 1.25 o 8 1 2 131.43 128.43 1.85 o 9 1 2 27.08 31.51 0.90 o 10 1 2 97.66 94.99 1.65 o 11 1 2 5.00 5.21 0.55 o 12 1 2 20.45 19.38 0.68 o -13 2 2 7.55 8.40 0.57 o -12 2 2 20.90 23.53 0.88 o -11 2 2 23.26 20.87 0.79 o -10 2 2 73.48 70.97 1.26 o -9 2 2 323.26 342.76 2.95 o -8 2 2 28.42 37.26 0.85 o -7 2 2 200.32 209.03 1.97 o -6 2 2 271.97 275.13 2.04 o -5 2 2 978.31 1019.03 3.55 o -4 2 2 492.34 496.89 2.27 o -3 2 2 1181.95 1707.83 19.86 o -2 2 2 388.44 387.28 1.74 o -1 2 2 1163.17 1408.87 16.40 o 0 2 2 122.75 96.05 0.61 o 1 2 2 244.88 238.65 1.41 o 2 2 2 106.38 96.05 1.00 o 3 2 2 121.38 109.41 1.14 o 4 2 2 641.14 656.94 3.02 o 5 2 2 27.43 31.42 0.67 o 6 2 2 60.17 65.48 1.19 o 7 2 2 116.69 102.26 1.60 o 8 2 2 311.84 309.59 2.89 o 9 2 2 135.70 129.90 1.92 o 10 2 2 38.66 44.43 1.15 o 11 2 2 17.14 13.18 0.67 o 12 2 2 18.35 18.02 0.64 o -13 3 2 11.11 11.32 0.56 o -12 3 2 4.57 5.16 0.55 o -11 3 2 82.74 94.26 1.65 o -10 3 2 81.82 85.50 1.61 o -9 3 2 225.07 235.07 2.53 o -8 3 2 73.59 73.62 1.37 o -7 3 2 172.37 183.51 1.98 o -6 3 2 167.84 183.37 1.82 o -5 3 2 1315.89 1310.02 4.49 o -4 3 2 51.85 63.07 0.96 o -3 3 2 49.46 51.39 0.82 o -2 3 2 643.81 632.28 2.63 o -1 3 2 554.51 508.84 2.32 o 0 3 2 82.49 73.32 1.20 o 1 3 2 76.75 73.23 0.94 o 2 3 2 83.86 67.90 0.96 o 3 3 2 692.04 669.54 3.12 o 4 3 2 130.57 132.31 1.51 o 5 3 2 159.97 162.44 1.80 o 6 3 2 307.52 297.68 2.61 o 7 3 2 69.87 73.74 1.44 o 8 3 2 18.39 16.98 0.70 o 9 3 2 95.83 93.17 1.67 o 10 3 2 34.49 33.82 1.01 o 11 3 2 35.90 37.15 0.92 o -12 4 2 1.47 2.82 0.46 o -11 4 2 52.10 61.14 1.28 o -10 4 2 47.50 41.87 1.01 o -9 4 2 54.76 60.55 1.20 o -8 4 2 265.62 278.88 2.76 o -7 4 2 208.61 213.72 2.29 o -6 4 2 24.66 27.26 0.73 o -5 4 2 66.49 64.65 1.16 o -4 4 2 387.57 407.13 2.66 o -3 4 2 334.52 348.75 2.37 o -2 4 2 653.00 704.66 3.25 o -1 4 2 138.20 146.56 1.49 o 0 4 2 49.09 34.55 0.47 o 1 4 2 519.42 505.63 2.80 o 2 4 2 125.73 104.04 1.34 o 3 4 2 80.80 68.90 1.16 o 4 4 2 240.34 242.28 2.24 o 5 4 2 73.49 73.56 1.34 o 6 4 2 137.77 138.08 1.95 o 7 4 2 121.48 114.05 1.83 o 8 4 2 43.47 40.16 0.99 o 9 4 2 18.47 20.60 0.81 o 10 4 2 0.73 1.00 0.41 o 11 4 2 6.83 4.48 0.44 o -12 5 2 15.06 12.75 0.54 o -11 5 2 6.06 7.00 0.52 o -10 5 2 28.40 29.95 0.93 o -9 5 2 36.83 33.74 0.91 o -8 5 2 24.85 27.99 0.84 o -7 5 2 77.47 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