#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:39:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181183 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226275.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_2226275_Fobs loop_ _publ_author_name 'Khan, Salman Tariq' 'Yu, Peng' 'Chantrapromma, Suchada' 'Guo, Yong-En' 'Afza, Nighat' _publ_section_title ; 3-Phenyl-1H-pyrrolo[2,1-c][1,4]oxazin-1-one ; _journal_coeditor_code RZ2449 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1469 _journal_volume 66 _journal_year 2010 _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 91.059 _cell_angle_gamma 90.000 _cell_length_a 5.8700 _cell_length_b 3.8345 _cell_length_c 21.7330 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7830 _cod_data_source_file rz2449Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _m100419g' _shelx_refln_list_code 4 _shelx_f_calc_maximum 67.01 _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 99.13 89.92 3.13 o 2 0 0 36.60 30.33 0.92 o 3 0 0 84.19 89.41 2.18 o 4 0 0 50.25 42.84 1.59 o 5 0 0 54.59 49.11 3.01 o 6 0 0 4.11 2.38 1.68 o 7 0 0 5.18 5.47 7.91 o 1 1 0 2895.09 2833.47 16.83 o 2 1 0 68.69 70.45 1.28 o 3 1 0 12.65 22.55 1.54 o 4 1 0 30.62 32.08 1.79 o 5 1 0 52.00 48.52 2.33 o 6 1 0 18.71 20.48 2.02 o 7 1 0 8.91 8.79 1.73 o 0 2 0 2.10 1.90 0.40 o 1 2 0 254.06 248.97 3.71 o 2 2 0 370.03 392.42 9.21 o 3 2 0 45.32 47.98 1.91 o 4 2 0 28.28 27.50 1.60 o 5 2 0 74.82 73.46 3.26 o 6 2 0 91.58 98.83 3.78 o 1 3 0 97.25 104.86 3.30 o 2 3 0 123.36 125.08 3.13 o 3 3 0 10.66 13.34 1.89 o 4 3 0 49.82 50.62 2.52 o 5 3 0 0.43 0.57 0.53 o 0 4 0 95.44 95.18 5.22 o 1 4 0 2.49 1.58 0.72 o 2 4 0 1.55 1.36 0.82 o 3 4 0 11.27 12.51 1.32 o 4 4 0 5.04 4.23 1.82 o -7 0 1 0.22 1.21 1.75 o -6 0 1 82.75 84.06 6.06 o -5 0 1 24.21 29.48 7.99 o -4 0 1 24.73 23.30 1.83 o -3 0 1 383.41 396.69 8.33 o -2 0 1 277.70 262.47 2.71 o -1 0 1 3007.44 3194.19 26.11 o 1 0 1 1668.65 1655.42 24.88 o 2 0 1 1.32 3.32 0.62 o 3 0 1 28.66 26.51 1.31 o 4 0 1 151.97 146.66 7.31 o 5 0 1 0.77 1.75 0.97 o 6 0 1 31.41 29.98 3.84 o 7 0 1 18.85 17.81 3.27 o -7 1 1 19.49 22.72 2.33 o -6 1 1 105.56 112.45 4.99 o -5 1 1 23.16 22.18 1.70 o -4 1 1 24.97 23.97 1.44 o -3 1 1 264.97 261.53 4.24 o -2 1 1 228.91 229.78 3.27 o -1 1 1 182.22 204.81 5.48 o 0 1 1 1281.62 1175.24 12.02 o 1 1 1 4490.11 4633.53 69.91 o 2 1 1 443.84 480.11 2.57 o 3 1 1 416.30 472.62 6.38 o 4 1 1 72.87 67.92 2.61 o 5 1 1 5.45 7.55 1.30 o 6 1 1 73.30 67.85 2.98 o 7 1 1 35.54 39.08 2.92 o -6 2 1 45.06 45.83 2.96 o -5 2 1 14.99 14.51 1.53 o -4 2 1 46.28 45.60 2.14 o -3 2 1 6.79 7.47 1.03 o -2 2 1 187.39 203.59 6.25 o -1 2 1 247.99 240.35 3.20 o 0 2 1 23.47 21.52 0.65 o 1 2 1 381.78 383.86 6.00 o 2 2 1 57.44 53.29 1.71 o 3 2 1 10.48 10.41 0.34 o 4 2 1 21.09 22.16 1.51 o 5 2 1 38.75 38.55 2.27 o 6 2 1 7.99 8.34 1.42 o -5 3 1 4.45 5.41 1.18 o -4 3 1 15.48 14.58 1.68 o -3 3 1 4.32 4.45 0.91 o -2 3 1 9.86 10.06 1.35 o -1 3 1 96.82 104.38 3.03 o 0 3 1 52.45 54.11 2.32 o 1 3 1 102.74 105.14 4.25 o 2 3 1 36.60 35.05 1.79 o 3 3 1 8.84 9.73 1.03 o 4 3 1 58.08 56.74 2.66 o 5 3 1 8.63 8.53 1.34 o -4 4 1 13.17 12.77 1.96 o -3 4 1 13.35 14.12 1.49 o -2 4 1 2.60 2.89 1.19 o -1 4 1 8.84 6.53 2.95 o 0 4 1 43.79 40.24 2.56 o 1 4 1 3.09 2.45 0.95 o 2 4 1 9.61 8.28 1.64 o 3 4 1 87.09 85.89 4.54 o 4 4 1 13.24 11.87 1.81 o -7 0 2 7.47 6.72 2.23 o -6 0 2 12.06 12.05 9.78 o -5 0 2 561.40 600.64 21.65 o -4 0 2 63.99 63.02 3.57 o -3 0 2 8.42 9.72 1.17 o -2 0 2 267.89 239.99 3.73 o -1 0 2 438.86 411.07 5.98 o 1 0 2 175.65 167.55 3.19 o 2 0 2 198.38 204.97 3.05 o 3 0 2 91.88 97.19 2.32 o 4 0 2 409.87 412.41 16.69 o 5 0 2 16.16 18.96 2.61 o 6 0 2 31.69 28.17 4.15 o 7 0 2 37.47 39.29 4.97 o -7 1 2 16.20 15.62 1.98 o -6 1 2 177.05 191.74 5.79 o -5 1 2 171.46 175.25 5.84 o -4 1 2 11.89 11.51 1.21 o -3 1 2 2.68 6.21 1.19 o -2 1 2 114.55 118.81 1.67 o -1 1 2 147.31 164.17 2.39 o 0 1 2 3889.06 4013.56 34.12 o 1 1 2 3969.65 3907.92 34.73 o 2 1 2 41.18 49.44 1.20 o 3 1 2 255.35 297.77 3.17 o 4 1 2 4.56 5.92 0.40 o 5 1 2 109.27 108.09 5.74 o 6 1 2 3.53 3.98 1.79 o 7 1 2 20.96 20.96 2.26 o -6 2 2 3.86 3.57 1.10 o -5 2 2 8.80 7.20 1.71 o -4 2 2 34.46 32.61 1.75 o -3 2 2 22.50 23.52 1.53 o -2 2 2 30.23 34.96 1.70 o -1 2 2 5.95 17.78 1.51 o 0 2 2 155.24 158.89 2.34 o 1 2 2 722.42 707.47 15.91 o 2 2 2 1829.99 1815.96 67.02 o 3 2 2 10.27 9.33 0.50 o 4 2 2 25.70 26.49 1.63 o 5 2 2 19.79 19.74 1.63 o 6 2 2 9.68 10.30 1.70 o -5 3 2 0.36 0.64 0.93 o -4 3 2 61.35 59.59 2.59 o -3 3 2 25.91 23.74 1.58 o -2 3 2 9.99 11.21 1.38 o -1 3 2 80.77 79.50 2.66 o 0 3 2 3.79 4.00 1.28 o 1 3 2 25.96 24.05 2.05 o 2 3 2 80.10 83.95 3.46 o 3 3 2 93.03 94.73 2.72 o 4 3 2 24.75 23.75 1.60 o 5 3 2 13.19 13.31 1.41 o -4 4 2 0.16 0.30 0.68 o -3 4 2 29.98 30.35 2.13 o -2 4 2 7.54 7.09 1.60 o -1 4 2 47.66 44.45 2.60 o 0 4 2 34.87 33.80 2.18 o 1 4 2 7.94 6.79 1.22 o 2 4 2 10.44 9.34 1.59 o 3 4 2 0.00 0.49 0.74 o 4 4 2 3.46 2.79 1.38 o -7 0 3 1.78 1.89 2.39 o -6 0 3 324.35 344.29 12.28 o -5 0 3 30.96 33.57 9.01 o -4 0 3 113.09 107.44 9.66 o -3 0 3 24.87 33.98 7.99 o -2 0 3 325.62 314.04 5.42 o -1 0 3 213.60 215.03 5.74 o 0 0 3 447.21 412.42 3.94 o 1 0 3 1435.94 1350.63 8.64 o 2 0 3 5.92 8.07 0.85 o 3 0 3 521.76 599.12 7.05 o 4 0 3 0.05 0.52 0.45 o 5 0 3 7.48 9.96 2.00 o 6 0 3 77.68 74.80 11.90 o 7 0 3 2.16 1.14 1.57 o -7 1 3 64.57 72.95 4.10 o -6 1 3 115.14 122.44 4.44 o -5 1 3 35.84 37.43 2.45 o -4 1 3 268.20 268.93 5.44 o -3 1 3 11.14 8.55 2.52 o -2 1 3 114.31 103.76 1.10 o -1 1 3 213.15 198.66 2.43 o 0 1 3 189.92 170.82 1.73 o 1 1 3 96.11 88.89 1.25 o 2 1 3 361.07 389.81 2.83 o 3 1 3 51.28 57.44 1.26 o 4 1 3 22.47 24.02 2.53 o 5 1 3 38.04 34.72 2.50 o 6 1 3 37.91 39.84 2.58 o 7 1 3 5.06 5.14 2.07 o -6 2 3 3.05 5.25 1.53 o -5 2 3 1.60 2.22 0.93 o -4 2 3 30.95 29.09 1.92 o -3 2 3 63.38 65.10 2.43 o -2 2 3 117.99 122.41 2.97 o -1 2 3 49.68 54.10 1.63 o 0 2 3 42.04 39.29 1.11 o 1 2 3 771.13 777.18 11.49 o 2 2 3 524.62 539.67 8.14 o 3 2 3 18.87 18.59 0.72 o 4 2 3 1.77 1.95 0.82 o 5 2 3 78.51 72.30 3.28 o 6 2 3 27.97 26.10 1.92 o -5 3 3 32.06 34.43 2.72 o -4 3 3 63.69 60.66 2.73 o -3 3 3 51.53 53.91 2.70 o -2 3 3 7.60 8.56 0.89 o -1 3 3 33.02 33.24 1.62 o 0 3 3 34.95 29.65 3.98 o 1 3 3 101.83 98.57 4.61 o 2 3 3 284.82 281.07 5.32 o 3 3 3 189.05 180.82 5.77 o 4 3 3 31.11 27.30 1.74 o 5 3 3 6.61 7.67 1.50 o -4 4 3 7.58 6.26 1.89 o -3 4 3 7.66 7.37 4.65 o -2 4 3 13.17 12.84 1.55 o -1 4 3 3.35 2.69 0.87 o 0 4 3 36.26 35.42 2.97 o 1 4 3 1.27 1.26 0.87 o 2 4 3 35.72 37.48 2.46 o 3 4 3 49.19 50.59 3.06 o 4 4 3 10.40 8.12 1.54 o -7 0 4 1.82 0.55 1.35 o -6 0 4 67.77 71.49 5.73 o -5 0 4 885.76 945.79 30.52 o -4 0 4 2.90 4.12 2.15 o -3 0 4 98.61 106.03 4.70 o -2 0 4 5.64 4.30 1.20 o -1 0 4 760.83 697.72 4.65 o 0 0 4 663.04 609.96 13.57 o 1 0 4 6.76 12.25 0.84 o 2 0 4 463.74 464.62 4.06 o 3 0 4 519.65 556.03 12.73 o 4 0 4 253.57 277.19 5.69 o 5 0 4 0.02 1.49 0.93 o 6 0 4 6.35 7.64 1.83 o 7 0 4 0.85 1.20 1.97 o -7 1 4 19.87 23.15 2.35 o -6 1 4 87.19 84.48 3.63 o -5 1 4 201.52 205.80 5.82 o -4 1 4 277.13 270.30 5.73 o -3 1 4 1.21 0.86 0.27 o -2 1 4 108.71 109.52 1.62 o -1 1 4 1.39 1.28 0.19 o 0 1 4 406.20 410.14 4.21 o 1 1 4 102.59 94.92 1.24 o 2 1 4 128.16 138.12 2.13 o 3 1 4 153.03 161.16 2.71 o 4 1 4 143.10 149.34 2.91 o 5 1 4 15.53 17.73 2.29 o 6 1 4 30.01 25.85 2.25 o 7 1 4 18.50 18.40 2.16 o -6 2 4 9.76 10.21 1.83 o -5 2 4 12.63 13.28 1.52 o -4 2 4 71.11 70.36 2.91 o -3 2 4 342.90 343.13 5.85 o -2 2 4 4.65 4.40 0.78 o -1 2 4 61.59 64.31 1.32 o 0 2 4 22.88 20.33 0.72 o 1 2 4 369.81 370.82 3.71 o 2 2 4 68.69 64.96 1.39 o 3 2 4 9.16 10.75 0.63 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65.70 2.02 o 3 0 7 58.48 68.41 2.75 o 4 0 7 74.43 77.77 3.31 o 5 0 7 10.16 12.09 1.67 o 6 0 7 187.83 180.83 5.77 o 7 0 7 12.08 12.15 2.82 o -7 1 7 12.72 13.43 1.82 o -6 1 7 52.54 54.42 3.01 o -5 1 7 100.48 103.06 3.97 o -4 1 7 11.65 10.16 0.70 o -3 1 7 136.27 142.56 2.41 o -2 1 7 21.97 22.51 0.78 o 0 1 7 326.41 314.88 2.30 o 1 1 7 118.97 115.44 1.99 o 2 1 7 27.36 26.23 0.91 o 3 1 7 0.41 1.67 1.09 o 4 1 7 15.44 13.02 0.97 o 5 1 7 123.29 113.09 3.66 o 6 1 7 7.27 6.82 1.29 o 7 1 7 12.29 8.08 3.02 o -6 2 7 8.02 7.69 1.44 o -5 2 7 28.69 27.97 2.28 o -4 2 7 255.54 266.75 6.87 o -3 2 7 42.89 41.35 1.24 o -2 2 7 8.77 8.63 0.58 o -1 2 7 148.72 151.89 1.63 o 0 2 7 83.92 81.40 1.12 o 1 2 7 86.63 84.06 1.51 o 2 2 7 9.99 9.71 0.58 o 3 2 7 24.75 25.02 1.17 o 4 2 7 41.31 40.69 1.50 o 5 2 7 4.11 3.92 0.92 o 6 2 7 1.44 2.14 0.90 o -5 3 7 0.53 0.74 1.07 o -4 3 7 48.53 45.19 2.37 o -3 3 7 287.39 293.78 6.66 o -2 3 7 256.71 267.76 5.45 o -1 3 7 98.07 97.85 2.13 o 0 3 7 47.51 45.82 1.33 o 1 3 7 57.13 54.45 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