#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211991.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_2211991_Fobs loop_ _publ_author_name 'Uchida, Akira' 'Hattori, Tetsutaro' 'Yamaura, Masanori' _publ_section_title ; (2R,3aS,8aR)-2-(4-Methoxyphenyl)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazole ; _journal_coeditor_code AT2190 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o420 _journal_page_last o421 _journal_volume 63 _journal_year 2007 _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 101.163 _cell_angle_gamma 90.000 _cell_length_a 9.6402 _cell_length_b 5.5377 _cell_length_c 12.5743 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8154 _[local]_cod_data_source_file at2190IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' MeOph_bypro in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.57 _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 1 0 0 14.50 14.37 0.95 o 3 0 0 899.93 862.74 11.50 o 4 0 0 15.97 17.01 2.26 o 5 0 0 64.17 62.04 3.99 o 6 0 0 502.16 510.67 11.73 o 7 0 0 10.29 6.76 2.71 o 8 0 0 11.03 10.63 3.23 o 9 0 0 24.48 29.71 4.59 o 10 0 0 118.86 117.24 7.74 o 11 0 0 53.11 55.57 6.62 o 1 1 0 6491.32 6165.05 29.24 o 2 1 0 461.94 447.47 3.22 o 3 1 0 1173.35 1143.54 8.34 o 4 1 0 99.95 100.46 2.67 o 5 1 0 32.78 30.54 1.87 o 6 1 0 22.69 23.61 2.43 o 7 1 0 15.32 14.64 2.24 o 8 1 0 0.09 -0.36 1.17 o 9 1 0 170.42 169.39 4.72 o 10 1 0 45.08 39.42 3.91 o 11 1 0 24.85 20.79 3.29 o 0 2 0 927.84 873.70 7.23 o 1 2 0 2.05 2.34 0.55 o 2 2 0 398.84 402.74 3.29 o 3 2 0 193.92 196.92 2.41 o 4 2 0 680.91 681.01 5.20 o 5 2 0 248.70 228.19 3.79 o 6 2 0 23.84 27.89 2.18 o 7 2 0 68.02 68.15 2.68 o 8 2 0 34.03 33.36 4.85 o 9 2 0 22.33 21.75 2.43 o 10 2 0 26.64 30.10 2.90 o 11 2 0 4.65 4.92 2.63 o 1 3 0 3.80 4.35 0.78 o 2 3 0 93.51 110.61 2.01 o 3 3 0 70.21 79.16 1.88 o 4 3 0 124.14 122.82 2.37 o 5 3 0 120.54 119.78 3.06 o 6 3 0 63.66 65.46 2.60 o 7 3 0 38.92 37.74 2.31 o 8 3 0 22.02 21.09 2.08 o 9 3 0 24.78 23.19 2.33 o 10 3 0 3.92 3.58 2.39 o 0 4 0 339.67 354.29 7.08 o 1 4 0 118.88 110.66 2.22 o 2 4 0 125.74 123.16 2.78 o 3 4 0 3.23 3.32 0.87 o 4 4 0 54.37 52.53 2.19 o 5 4 0 8.30 7.88 1.34 o 6 4 0 166.16 155.70 3.93 o 7 4 0 17.29 20.29 2.03 o 8 4 0 5.44 5.65 1.64 o 9 4 0 55.44 60.46 3.37 o 1 5 0 320.07 316.38 11.24 o 2 5 0 174.08 177.29 4.96 o 3 5 0 35.64 30.93 3.44 o 4 5 0 26.53 26.59 3.38 o 5 5 0 18.42 15.55 2.92 o 6 5 0 7.89 4.65 2.51 o 7 5 0 21.71 24.03 3.73 o 0 6 0 502.77 485.00 14.80 o 1 6 0 6.07 6.09 1.88 o 2 6 0 22.63 26.02 3.53 o 3 6 0 60.54 56.48 4.87 o 4 6 0 42.48 48.64 5.13 o 5 6 0 22.59 23.13 3.83 o -11 0 1 143.03 138.94 8.86 o -10 0 1 77.99 80.59 6.89 o -9 0 1 16.53 16.42 3.81 o -8 0 1 107.47 109.44 6.54 o -7 0 1 16.75 16.65 3.16 o -6 0 1 242.79 242.40 5.43 o -5 0 1 292.37 270.54 5.77 o -4 0 1 138.44 141.35 4.06 o -3 0 1 0.09 1.20 1.28 o -2 0 1 435.99 429.96 5.33 o -1 0 1 17.58 17.79 0.74 o 0 0 1 500.33 445.83 4.94 o 1 0 1 1550.20 1386.17 12.55 o 2 0 1 6197.89 5690.02 43.18 o 3 0 1 2610.25 2442.22 23.33 o 4 0 1 604.27 543.41 10.08 o 5 0 1 52.43 63.37 4.17 o 6 0 1 45.15 40.06 3.95 o 7 0 1 6.85 9.70 2.96 o 8 0 1 782.65 753.09 16.90 o 9 0 1 138.59 138.11 8.27 o 10 0 1 15.44 15.24 3.91 o 11 0 1 62.52 73.13 7.46 o -11 1 1 46.37 45.32 6.74 o -10 1 1 3.24 4.95 2.14 o -9 1 1 122.45 121.54 4.61 o -8 1 1 53.90 51.99 3.91 o -7 1 1 32.69 32.83 2.15 o -6 1 1 355.49 348.35 3.81 o -5 1 1 446.58 451.86 4.90 o -4 1 1 461.44 474.24 4.58 o -3 1 1 320.89 322.75 3.39 o -2 1 1 3664.24 3490.70 14.50 o -1 1 1 388.44 401.11 2.94 o 0 1 1 158.89 155.89 2.79 o 1 1 1 3294.78 3099.31 12.93 o 2 1 1 2143.65 2066.18 10.71 o 3 1 1 1591.94 1552.44 11.72 o 4 1 1 621.62 619.76 6.39 o 5 1 1 1022.39 1050.96 9.50 o 6 1 1 5.16 4.63 1.72 o 7 1 1 382.08 394.83 8.09 o 8 1 1 222.57 204.69 9.46 o 9 1 1 57.11 52.42 7.88 o 10 1 1 1.77 0.99 1.87 o 11 1 1 11.67 7.31 2.68 o -11 2 1 3.44 7.38 2.62 o -10 2 1 16.38 17.30 2.35 o -9 2 1 4.78 6.73 2.03 o -8 2 1 51.65 51.17 2.91 o -7 2 1 119.24 117.72 3.28 o -6 2 1 30.45 29.88 1.82 o -5 2 1 79.85 75.99 2.35 o -4 2 1 269.86 302.65 3.96 o -3 2 1 2.97 2.86 0.58 o -2 2 1 276.63 285.00 2.66 o -1 2 1 195.94 194.41 2.10 o 0 2 1 76.71 75.70 1.22 o 1 2 1 291.97 309.92 3.15 o 2 2 1 298.18 302.65 3.17 o 3 2 1 28.25 30.00 1.28 o 4 2 1 1072.24 1114.59 8.39 o 5 2 1 296.91 297.45 5.07 o 6 2 1 80.35 81.25 3.21 o 7 2 1 178.55 165.92 4.56 o 8 2 1 6.62 9.92 2.21 o 9 2 1 53.85 56.40 3.80 o 10 2 1 5.38 4.41 1.84 o -10 3 1 18.97 20.81 2.71 o -9 3 1 48.24 59.10 3.11 o -8 3 1 13.46 11.35 1.76 o -7 3 1 77.79 82.80 7.28 o -6 3 1 91.72 84.10 2.84 o -5 3 1 42.96 45.98 2.08 o -4 3 1 343.09 353.02 3.70 o -3 3 1 51.88 58.37 1.62 o -2 3 1 132.32 143.04 2.19 o -1 3 1 247.39 240.43 2.90 o 0 3 1 3.01 2.53 0.52 o 1 3 1 29.54 32.36 1.21 o 2 3 1 256.30 248.77 2.98 o 3 3 1 458.66 465.72 4.39 o 4 3 1 79.21 75.53 2.05 o 5 3 1 5.74 4.68 1.02 o 6 3 1 4.15 5.87 1.32 o 7 3 1 3.96 6.20 2.76 o 8 3 1 19.06 18.90 2.04 o 9 3 1 7.92 6.30 1.90 o 10 3 1 1.31 3.77 1.91 o -9 4 1 4.10 3.50 2.77 o -8 4 1 5.58 8.03 1.73 o -7 4 1 4.67 3.84 1.43 o -6 4 1 0.01 -0.15 1.44 o -5 4 1 210.66 213.83 4.57 o -4 4 1 109.83 105.90 2.81 o -3 4 1 79.97 82.66 2.52 o -2 4 1 47.08 42.90 2.10 o -1 4 1 1.71 0.46 0.98 o 0 4 1 42.59 46.03 3.00 o 1 4 1 119.39 122.97 4.60 o 2 4 1 412.13 412.63 5.20 o 3 4 1 127.46 124.88 3.06 o 4 4 1 352.15 353.81 5.12 o 5 4 1 98.03 94.64 3.02 o 6 4 1 58.67 52.68 2.62 o 7 4 1 3.11 2.96 1.45 o 8 4 1 9.37 6.49 2.40 o 9 4 1 21.09 23.80 3.12 o -7 5 1 20.93 25.35 3.95 o -6 5 1 0.76 0.82 2.02 o -5 5 1 32.33 30.92 3.96 o -4 5 1 11.42 11.28 2.59 o -3 5 1 5.35 4.63 2.02 o -2 5 1 12.77 14.75 2.02 o -1 5 1 111.41 112.01 4.75 o 0 5 1 76.48 76.66 4.14 o 1 5 1 419.72 437.62 9.05 o 2 5 1 17.54 19.90 2.30 o 3 5 1 47.82 46.91 3.11 o 4 5 1 89.36 93.77 5.41 o 5 5 1 55.12 48.38 8.44 o 6 5 1 10.77 11.53 2.80 o 7 5 1 65.95 60.93 6.61 o -5 6 1 36.02 40.90 4.72 o -4 6 1 10.47 12.39 6.82 o -3 6 1 9.98 7.23 2.50 o -2 6 1 93.24 101.33 5.60 o -1 6 1 83.01 78.15 4.66 o 0 6 1 39.47 46.87 3.94 o 1 6 1 18.38 17.97 2.48 o 2 6 1 226.32 228.34 8.15 o 3 6 1 52.02 51.15 5.31 o 4 6 1 85.84 92.73 6.04 o 5 6 1 9.74 8.84 3.06 o -11 0 2 28.65 29.29 5.17 o -10 0 2 178.84 168.66 9.00 o -9 0 2 36.93 32.67 4.74 o -8 0 2 126.84 128.22 7.10 o -7 0 2 21.70 17.49 3.23 o -6 0 2 0.20 -0.30 0.94 o -5 0 2 13.90 13.49 1.38 o -4 0 2 56.68 61.60 2.14 o -3 0 2 9.60 9.24 1.43 o -2 0 2 133.45 139.11 3.14 o -1 0 2 139.38 125.27 2.05 o 0 0 2 1166.96 1075.24 7.57 o 1 0 2 579.96 546.07 5.15 o 2 0 2 860.91 766.44 10.13 o 3 0 2 1330.61 1266.17 15.45 o 4 0 2 89.25 97.12 4.52 o 5 0 2 137.16 146.12 6.20 o 6 0 2 3.81 8.39 2.64 o 7 0 2 26.07 29.95 4.14 o 8 0 2 176.02 176.78 8.46 o 9 0 2 78.25 78.10 6.78 o 10 0 2 165.79 144.90 8.95 o 11 0 2 60.24 70.33 7.64 o -11 1 2 64.12 63.31 4.75 o -10 1 2 10.86 11.44 2.62 o -9 1 2 65.66 59.94 3.28 o -8 1 2 2.94 3.69 1.33 o -7 1 2 54.08 53.09 2.52 o -6 1 2 88.06 88.34 2.62 o -5 1 2 163.49 173.64 4.61 o -4 1 2 185.31 180.10 2.85 o -3 1 2 1170.54 1196.59 7.26 o -2 1 2 804.29 782.39 5.65 o -1 1 2 2026.92 1972.78 21.28 o 0 1 2 1979.69 1823.39 9.66 o 1 1 2 21.99 19.07 0.83 o 2 1 2 702.40 685.24 5.37 o 3 1 2 507.39 500.84 4.43 o 4 1 2 39.58 33.43 1.81 o 5 1 2 729.43 715.91 7.87 o 6 1 2 150.10 145.27 4.77 o 7 1 2 47.75 50.69 3.90 o 8 1 2 19.56 16.37 2.58 o 9 1 2 207.88 211.25 7.07 o 10 1 2 0.90 -1.20 2.27 o 11 1 2 14.98 18.40 4.37 o -11 2 2 69.56 68.57 5.13 o -10 2 2 19.13 17.78 2.80 o -9 2 2 0.11 2.53 2.63 o -8 2 2 41.00 41.86 3.51 o -7 2 2 41.42 43.85 4.24 o -6 2 2 88.17 89.35 2.73 o -5 2 2 23.98 25.07 1.57 o -4 2 2 697.16 765.85 6.47 o -3 2 2 42.61 39.73 1.13 o -2 2 2 1235.86 1267.56 8.85 o -1 2 2 1110.42 1069.64 9.77 o 0 2 2 26.79 27.96 1.69 o 1 2 2 106.74 101.38 2.43 o 2 2 2 14.29 13.42 0.96 o 3 2 2 35.17 38.02 1.53 o 4 2 2 535.37 542.55 5.27 o 5 2 2 352.78 348.75 4.51 o 6 2 2 69.56 72.27 3.20 o 7 2 2 463.29 457.58 7.48 o 8 2 2 70.07 77.98 5.72 o 9 2 2 61.57 52.52 4.26 o 10 2 2 7.80 3.91 1.87 o -10 3 2 35.92 33.06 3.08 o -9 3 2 11.49 7.94 1.76 o -8 3 2 39.47 41.41 2.57 o -7 3 2 76.92 71.57 2.93 o -6 3 2 6.69 5.25 1.24 o -5 3 2 183.79 174.27 3.59 o -4 3 2 216.07 216.70 5.09 o -3 3 2 183.98 209.44 2.72 o -2 3 2 257.55 271.49 2.83 o -1 3 2 163.98 175.93 3.49 o 0 3 2 23.69 24.19 1.54 o 1 3 2 268.66 276.04 3.21 o 2 3 2 110.07 122.88 2.36 o 3 3 2 113.68 102.40 2.38 o 4 3 2 191.12 198.99 3.46 o 5 3 2 108.24 108.04 2.79 o 6 3 2 619.80 638.22 9.58 o 7 3 2 133.58 149.19 4.54 o 8 3 2 12.61 11.07 1.83 o 9 3 2 60.31 56.25 3.21 o -9 4 2 43.37 44.45 3.66 o -8 4 2 2.75 1.11 1.71 o -7 4 2 26.98 26.88 2.66 o -6 4 2 58.51 52.82 5.96 o -5 4 2 28.96 29.01 2.99 o -4 4 2 24.83 26.45 2.23 o -3 4 2 16.18 16.18 1.44 o -2 4 2 18.01 19.45 1.50 o -1 4 2 22.47 23.73 1.76 o 0 4 2 119.97 122.99 5.33 o 1 4 2 28.38 28.30 1.89 o 2 4 2 10.44 10.45 1.34 o 3 4 2 217.73 230.33 4.20 o 4 4 2 190.16 191.71 4.68 o 5 4 2 118.11 117.87 4.23 o 6 4 2 51.81 56.68 3.39 o 7 4 2 98.59 102.83 4.39 o 8 4 2 8.14 7.88 2.15 o -8 5 2 18.12 20.88 5.29 o -7 5 2 54.07 57.33 6.31 o -6 5 2 25.38 24.05 3.59 o -5 5 2 2.95 2.25 2.07 o -4 5 2 18.55 20.69 3.16 o -3 5 2 111.83 115.32 5.47 o -2 5 2 170.63 162.19 4.79 o -1 5 2 20.91 27.67 2.94 o 0 5 2 106.19 103.47 4.73 o 1 5 2 7.31 5.61 2.72 o 2 5 2 90.62 88.85 5.57 o 3 5 2 337.32 327.01 7.09 o 4 5 2 5.93 9.08 2.56 o 5 5 2 3.59 5.42 5.01 o 6 5 2 5.24 1.97 2.17 o 7 5 2 8.01 4.32 2.64 o -5 6 2 14.51 18.75 3.61 o -4 6 2 29.49 31.70 3.99 o -3 6 2 5.90 3.12 2.26 o -2 6 2 99.74 112.30 5.92 o -1 6 2 50.72 47.42 3.29 o 0 6 2 43.39 44.10 3.90 o 1 6 2 42.70 45.28 7.17 o 2 6 2 57.11 58.04 3.72 o 3 6 2 13.40 13.98 3.01 o 4 6 2 29.51 33.75 4.20 o -11 0 3 93.77 93.57 7.21 o -10 0 3 6.61 3.56 2.82 o -9 0 3 282.19 267.80 10.42 o -8 0 3 1.96 6.09 2.62 o -7 0 3 176.41 180.36 4.47 o -6 0 3 49.85 52.01 2.46 o -5 0 3 40.10 38.81 2.06 o -4 0 3 140.72 138.40 5.09 o -3 0 3 18.13 18.59 3.53 o -2 0 3 1331.04 1237.85 9.29 o -1 0 3 42.87 38.61 2.41 o 0 0 3 71.76 63.76 1.99 o 1 0 3 340.94 296.89 5.76 o 2 0 3 7.93 6.95 1.68 o 3 0 3 183.99 166.05 5.40 o 4 0 3 150.63 162.39 5.94 o 5 0 3 176.27 188.52 7.02 o 6 0 3 15.12 22.17 3.58 o 7 0 3 14.70 13.73 3.46 o 8 0 3 6.67 13.07 3.43 o 9 0 3 3.32 1.51 2.65 o 10 0 3 1.91 -0.75 2.73 o -11 1 3 72.80 78.59 5.76 o -10 1 3 58.09 58.80 4.33 o -9 1 3 63.38 65.71 4.22 o -8 1 3 34.21 36.09 2.40 o -7 1 3 4.73 5.06 1.35 o -6 1 3 0.79 0.28 1.31 o -5 1 3 71.14 75.21 3.97 o -4 1 3 4.42 4.27 0.84 o -3 1 3 530.89 528.53 3.90 o -2 1 3 572.27 540.14 4.13 o -1 1 3 260.96 250.47 2.82 o 0 1 3 445.55 411.78 7.58 o 1 1 3 392.80 359.45 3.81 o 2 1 3 90.40 85.75 1.84 o 3 1 3 16.78 20.13 1.30 o 4 1 3 175.28 165.30 4.91 o 5 1 3 363.19 356.03 6.85 o 6 1 3 14.24 12.50 2.15 o 7 1 3 142.40 135.08 6.46 o 8 1 3 101.69 92.66 4.65 o 9 1 3 13.95 16.95 2.93 o 10 1 3 69.03 70.49 5.88 o -11 2 3 14.11 16.63 4.05 o -10 2 3 55.44 54.04 4.29 o -9 2 3 136.25 148.86 6.01 o -8 2 3 185.82 175.54 4.70 o -7 2 3 96.30 95.53 3.03 o -6 2 3 36.48 31.46 2.89 o -5 2 3 88.18 84.38 2.44 o -4 2 3 986.91 1021.22 7.63 o -3 2 3 103.47 104.03 2.46 o -2 2 3 412.82 423.04 3.85 o -1 2 3 439.11 455.91 3.93 o 0 2 3 431.89 485.68 8.10 o 1 2 3 200.15 191.33 2.53 o 2 2 3 83.54 88.86 2.00 o 3 2 3 22.64 21.03 1.30 o 4 2 3 98.40 98.53 2.50 o 5 2 3 7.27 10.22 1.65 o 6 2 3 344.27 331.57 6.15 o 7 2 3 372.16 393.57 11.05 o 8 2 3 124.70 128.14 10.94 o 9 2 3 37.76 41.63 4.10 o 10 2 3 48.94 45.99 7.59 o -10 3 3 40.31 38.60 3.85 o -9 3 3 256.43 232.93 6.03 o -8 3 3 38.14 34.15 3.17 o -7 3 3 14.37 12.02 1.68 o -6 3 3 110.68 108.47 3.14 o -5 3 3 122.54 114.37 2.95 o -4 3 3 15.20 18.74 1.07 o -3 3 3 25.90 29.65 1.40 o -2 3 3 127.30 123.01 2.63 o -1 3 3 454.99 514.12 7.66 o 0 3 3 459.22 504.21 8.81 o 1 3 3 246.21 266.86 2.89 o 2 3 3 131.45 121.66 2.43 o 3 3 3 46.12 47.52 2.23 o 4 3 3 160.16 156.73 3.25 o 5 3 3 60.40 64.95 2.46 o 6 3 3 101.73 103.45 3.83 o 7 3 3 64.06 63.78 3.40 o 8 3 3 128.81 116.41 5.39 o 9 3 3 237.00 252.20 6.60 o -9 4 3 6.41 9.33 2.39 o -8 4 3 55.44 47.69 3.82 o -7 4 3 7.79 8.91 1.99 o -6 4 3 31.16 30.12 3.05 o -5 4 3 57.01 62.55 3.83 o -4 4 3 84.38 86.98 4.09 o -3 4 3 38.82 36.57 1.91 o -2 4 3 151.54 156.13 3.36 o -1 4 3 87.75 81.48 2.90 o 0 4 3 289.91 289.75 5.13 o 1 4 3 17.65 17.62 1.72 o 2 4 3 16.43 17.39 1.60 o 3 4 3 232.99 244.86 4.53 o 4 4 3 105.82 107.02 3.33 o 5 4 3 27.27 28.22 3.73 o 6 4 3 99.04 93.48 4.16 o 7 4 3 47.37 43.99 3.82 o 8 4 3 116.82 123.68 5.08 o -7 5 3 8.81 13.20 3.17 o -6 5 3 39.23 38.99 8.54 o -5 5 3 23.60 30.45 3.67 o -4 5 3 55.96 60.93 15.27 o -3 5 3 1.75 0.24 1.61 o -2 5 3 58.37 57.07 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