#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/19/2221992.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_2221992_Fobs loop_ _publ_author_name 'Li, Hongqi' 'Mayekar, A. N.' 'Narayana, B.' 'Yathirajan, H. S.' 'Harrison, William T. A.' _publ_section_title ; (+-)-Ethyl 6-(6-methoxy-2-naphthyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate ; _journal_coeditor_code DN2449 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1186 _journal_volume 65 _journal_year 2009 _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 93.430 _cell_angle_gamma 90.000 _cell_length_a 18.8013 _cell_length_b 11.3604 _cell_length_c 10.2356 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file dn2449Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy706 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.93 _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 0 481.49 500.87 7.64 o 3 0 0 18.62 3.21 0.19 o 4 0 0 0.01 9.86 0.45 o 5 0 0 3879.22 4006.26 59.44 o 6 0 0 1323.26 1269.73 20.31 o 7 0 0 52.97 54.12 0.93 o 8 0 0 1700.27 1678.74 21.21 o 9 0 0 264.36 275.31 3.28 o 10 0 0 1350.24 1462.49 16.45 o 11 0 0 391.86 356.31 5.12 o 12 0 0 61.37 76.23 1.22 o 13 0 0 943.57 950.91 11.69 o 14 0 0 1025.50 958.52 14.86 o 15 0 0 56.19 66.94 1.76 o 16 0 0 57.19 65.33 3.74 o 17 0 0 0.91 0.46 1.87 o 18 0 0 6.57 5.28 1.97 o 19 0 0 0.59 1.67 2.03 o 20 0 0 79.72 85.75 4.72 o 21 0 0 3.99 3.34 2.07 o 22 0 0 12.66 10.65 2.43 o 23 0 0 5.91 6.23 2.36 o 1 1 0 2285.86 2219.67 24.27 o 2 1 0 3872.96 4109.53 47.94 o 3 1 0 2229.93 2325.07 27.02 o 4 1 0 922.51 936.60 9.87 o 5 1 0 1629.36 1619.41 16.96 o 6 1 0 554.27 645.59 6.29 o 7 1 0 245.60 218.11 2.09 o 8 1 0 1.79 2.82 0.20 o 9 1 0 1006.08 981.67 7.85 o 10 1 0 821.88 878.68 7.06 o 11 1 0 720.32 726.75 5.90 o 12 1 0 6.02 9.78 0.36 o 13 1 0 590.03 565.20 5.27 o 14 1 0 132.33 126.68 1.60 o 15 1 0 286.25 278.72 4.19 o 16 1 0 676.53 656.05 9.01 o 17 1 0 338.55 372.60 5.48 o 18 1 0 90.72 90.67 3.23 o 19 1 0 23.90 26.00 2.13 o 20 1 0 20.67 25.55 2.20 o 21 1 0 20.91 21.19 1.98 o 22 1 0 0.90 -0.98 1.39 o 23 1 0 0.26 -1.44 1.44 o 1 2 0 2552.36 2776.09 29.32 o 2 2 0 3643.02 3726.80 40.27 o 3 2 0 3009.61 2912.44 33.75 o 4 2 0 292.56 243.44 3.29 o 5 2 0 5604.63 5569.71 57.07 o 6 2 0 15.88 21.82 0.66 o 7 2 0 323.21 370.59 3.45 o 8 2 0 196.46 227.41 2.07 o 9 2 0 93.36 79.96 1.62 o 10 2 0 23.89 29.44 0.67 o 11 2 0 486.35 480.13 3.97 o 12 2 0 53.23 54.80 0.79 o 13 2 0 48.69 47.45 0.88 o 14 2 0 10.70 8.26 0.53 o 15 2 0 94.27 99.69 2.27 o 16 2 0 45.67 42.64 1.84 o 17 2 0 178.82 186.97 3.19 o 18 2 0 5.44 6.57 0.87 o 19 2 0 48.57 48.24 2.25 o 20 2 0 17.87 20.50 1.95 o 21 2 0 23.29 27.11 2.37 o 22 2 0 5.95 3.93 1.57 o 2 3 0 5.29 1.05 0.18 o 3 3 0 4.42 5.83 0.53 o 4 3 0 236.48 267.07 5.26 o 5 3 0 3.85 6.96 0.48 o 6 3 0 770.15 778.43 7.06 o 7 3 0 91.74 96.70 1.17 o 8 3 0 629.42 644.05 5.91 o 9 3 0 795.50 900.33 8.81 o 10 3 0 493.57 511.51 4.47 o 11 3 0 625.42 636.81 5.89 o 12 3 0 186.47 187.56 1.98 o 13 3 0 14.07 9.19 0.53 o 14 3 0 158.52 140.83 1.97 o 15 3 0 96.38 82.67 1.43 o 16 3 0 92.39 79.64 1.89 o 17 3 0 124.75 119.52 2.40 o 18 3 0 5.25 3.56 0.85 o 19 3 0 27.88 22.00 1.34 o 20 3 0 16.10 15.35 1.15 o 21 3 0 70.04 80.15 3.35 o 22 3 0 1.91 1.79 1.55 o 0 4 0 166.18 202.61 2.49 o 1 4 0 54.19 61.00 0.88 o 2 4 0 798.30 700.47 5.99 o 3 4 0 13.07 13.95 0.57 o 4 4 0 320.37 320.15 2.87 o 5 4 0 2008.01 2155.27 19.22 o 6 4 0 1109.35 1154.25 10.41 o 7 4 0 155.89 150.19 1.63 o 8 4 0 895.09 857.00 7.82 o 9 4 0 1.45 1.24 0.28 o 10 4 0 1514.60 1506.78 13.56 o 11 4 0 52.46 51.37 0.86 o 12 4 0 1.96 2.32 0.39 o 13 4 0 20.93 10.96 0.59 o 14 4 0 47.53 36.99 1.15 o 15 4 0 30.00 24.72 1.01 o 16 4 0 98.48 94.39 2.10 o 17 4 0 0.96 0.52 0.78 o 18 4 0 44.66 41.04 1.55 o 19 4 0 0.03 1.34 0.92 o 20 4 0 8.75 15.14 1.18 o 21 4 0 19.01 20.91 1.42 o 22 4 0 11.33 15.68 2.07 o 1 5 0 88.48 80.50 1.29 o 2 5 0 191.95 203.15 1.81 o 3 5 0 176.20 164.49 1.72 o 4 5 0 376.86 414.21 3.68 o 5 5 0 137.58 153.44 1.62 o 6 5 0 974.35 1102.25 10.01 o 7 5 0 437.35 467.21 4.44 o 8 5 0 21.39 29.01 0.68 o 9 5 0 2.12 2.17 0.37 o 10 5 0 449.55 434.51 4.44 o 11 5 0 188.33 207.98 2.24 o 12 5 0 97.92 95.15 1.55 o 13 5 0 22.38 20.96 0.90 o 14 5 0 0.33 -0.55 0.55 o 15 5 0 30.37 22.19 0.96 o 16 5 0 37.14 26.73 1.03 o 17 5 0 4.39 3.80 0.88 o 18 5 0 6.07 8.00 1.01 o 19 5 0 11.67 16.47 1.19 o 20 5 0 33.37 34.92 1.68 o 21 5 0 3.71 5.61 1.16 o 0 6 0 66.61 68.52 1.87 o 1 6 0 62.34 59.44 0.85 o 2 6 0 11.25 6.63 0.30 o 3 6 0 562.52 540.77 4.74 o 4 6 0 248.16 245.59 2.34 o 5 6 0 293.91 270.03 2.55 o 6 6 0 237.13 294.50 3.12 o 7 6 0 490.24 539.91 5.13 o 8 6 0 50.18 56.14 0.96 o 9 6 0 452.50 446.89 4.35 o 10 6 0 85.16 92.67 1.31 o 11 6 0 20.24 24.15 0.84 o 12 6 0 76.38 82.01 1.51 o 13 6 0 358.57 338.94 4.09 o 14 6 0 9.67 11.94 0.74 o 15 6 0 22.44 18.99 0.93 o 16 6 0 3.40 4.54 0.69 o 17 6 0 14.13 12.10 1.07 o 18 6 0 6.53 7.04 1.58 o 19 6 0 17.02 19.65 1.30 o 20 6 0 0.23 0.00 1.01 o 1 7 0 129.96 147.57 1.80 o 2 7 0 92.03 114.15 1.22 o 3 7 0 0.04 0.85 0.32 o 4 7 0 71.88 83.00 1.07 o 5 7 0 32.44 27.51 0.73 o 6 7 0 4.82 2.70 0.39 o 7 7 0 133.80 128.74 1.61 o 8 7 0 6.36 7.80 0.51 o 9 7 0 0.27 0.08 0.45 o 10 7 0 127.33 111.90 1.58 o 11 7 0 14.33 9.53 0.66 o 12 7 0 136.14 119.70 2.11 o 13 7 0 2.40 3.46 0.66 o 14 7 0 24.03 22.56 1.06 o 15 7 0 2.91 3.52 0.71 o 16 7 0 4.53 1.30 0.67 o 17 7 0 5.16 6.08 0.87 o 18 7 0 0.13 -0.91 0.91 o 19 7 0 6.63 5.42 1.11 o 20 7 0 1.23 -1.50 1.50 o 0 8 0 16.88 13.21 0.66 o 1 8 0 2.07 2.75 0.34 o 2 8 0 80.82 87.40 1.21 o 3 8 0 97.12 114.06 1.45 o 4 8 0 754.14 791.31 7.41 o 5 8 0 1.09 1.66 0.44 o 6 8 0 18.96 22.47 0.83 o 7 8 0 1.40 0.15 0.49 o 8 8 0 225.32 229.81 2.59 o 9 8 0 111.80 108.66 1.58 o 10 8 0 0.76 0.49 0.54 o 11 8 0 36.63 33.56 1.16 o 12 8 0 38.66 43.96 1.28 o 13 8 0 4.31 6.30 0.75 o 14 8 0 0.18 -0.46 0.68 o 15 8 0 84.17 81.16 1.72 o 16 8 0 50.74 45.57 1.40 o 17 8 0 12.80 12.34 1.28 o 18 8 0 10.66 12.06 1.25 o 19 8 0 1.76 2.46 2.43 o 1 9 0 115.40 115.05 1.33 o 2 9 0 27.46 27.03 2.05 o 3 9 0 0.03 0.34 0.60 o 4 9 0 13.34 14.41 1.15 o 5 9 0 229.51 221.83 2.94 o 6 9 0 492.20 532.51 5.25 o 7 9 0 22.62 24.51 0.97 o 8 9 0 2.54 3.90 0.61 o 9 9 0 4.72 4.86 0.63 o 10 9 0 0.32 -0.60 0.60 o 11 9 0 4.71 3.09 0.74 o 12 9 0 4.13 1.86 0.73 o 13 9 0 4.23 2.39 0.85 o 14 9 0 6.88 9.61 0.88 o 15 9 0 34.05 36.55 1.36 o 16 9 0 55.78 75.15 1.75 o 17 9 0 13.65 18.44 1.09 o 0 10 0 350.56 359.88 5.66 o 1 10 0 475.82 476.44 4.74 o 2 10 0 114.99 120.93 1.80 o 3 10 0 16.64 19.38 1.42 o 4 10 0 108.58 119.37 1.82 o 5 10 0 32.58 30.80 1.25 o 6 10 0 229.28 218.35 2.59 o 7 10 0 106.99 103.89 1.62 o 8 10 0 0.38 -0.55 0.58 o 9 10 0 13.14 15.07 0.79 o 10 10 0 19.18 18.06 0.99 o 11 10 0 2.98 0.91 0.76 o 12 10 0 3.94 1.21 0.78 o 13 10 0 16.00 14.60 1.01 o 14 10 0 9.55 12.97 1.10 o 15 10 0 19.61 24.38 1.27 o 16 10 0 0.71 4.59 1.55 o 1 11 0 49.43 52.10 1.60 o 2 11 0 105.72 114.99 2.02 o 3 11 0 12.69 12.04 0.97 o 4 11 0 117.87 126.95 1.84 o 5 11 0 48.75 50.95 1.32 o 6 11 0 33.20 32.70 1.18 o 7 11 0 1.18 -0.17 0.64 o 8 11 0 0.11 -0.62 0.62 o 9 11 0 0.31 -0.70 0.70 o 10 11 0 4.99 4.70 0.87 o 11 11 0 2.20 2.39 0.86 o 12 11 0 5.34 11.11 1.01 o 13 11 0 3.51 2.22 0.90 o 14 11 0 29.39 32.55 2.01 o 0 12 0 78.99 82.71 3.30 o 1 12 0 22.70 22.44 1.19 o 2 12 0 10.32 9.39 0.96 o 3 12 0 3.80 4.25 0.69 o 4 12 0 84.57 87.35 1.57 o 5 12 0 0.95 2.28 0.69 o 6 12 0 0.00 -0.54 0.65 o 7 12 0 1.99 1.30 0.75 o 8 12 0 0.07 -0.73 0.73 o 9 12 0 1.31 -0.78 0.88 o 10 12 0 6.77 6.56 0.97 o 11 12 0 0.30 1.43 0.91 o 1 13 0 4.91 6.82 1.09 o 2 13 0 8.18 6.67 0.98 o 3 13 0 4.91 6.13 0.95 o 4 13 0 0.56 1.13 0.88 o 5 13 0 0.54 0.10 0.79 o 6 13 0 3.71 3.71 0.79 o 7 13 0 0.52 1.15 0.77 o 8 13 0 0.09 -0.72 1.03 o 0 14 0 26.72 29.99 3.67 o 1 14 0 20.50 22.23 1.78 o -22 1 1 38.11 35.93 2.65 o -21 1 1 4.85 4.16 1.53 o -20 1 1 8.24 14.16 1.71 o -19 1 1 41.19 36.34 2.40 o -18 1 1 9.79 12.46 1.11 o -17 1 1 69.44 82.89 1.98 o -16 1 1 419.07 431.70 6.19 o -15 1 1 462.77 460.40 6.50 o -14 1 1 1158.46 1127.39 11.92 o -13 1 1 20.81 28.35 0.89 o -12 1 1 730.41 702.29 6.05 o -11 1 1 236.17 272.88 2.55 o -10 1 1 772.43 790.57 7.47 o -9 1 1 639.47 695.88 5.94 o -8 1 1 89.76 100.86 1.08 o -7 1 1 22.52 21.31 0.40 o -6 1 1 1132.64 989.51 9.57 o -5 1 1 125.66 143.79 1.64 o -4 1 1 1026.21 1086.27 12.59 o -3 1 1 139.49 118.67 2.07 o -2 1 1 9347.86 8954.46 292.55 o -1 1 1 4665.41 5001.88 77.47 o 0 1 1 2897.36 2851.31 42.91 o 1 1 1 844.97 681.36 8.09 o 2 1 1 165.92 194.14 3.81 o 3 1 1 681.55 539.06 6.84 o 4 1 1 4202.64 4315.04 54.00 o 5 1 1 118.91 83.41 1.23 o 6 1 1 466.81 411.52 3.56 o 7 1 1 0.44 0.64 0.13 o 8 1 1 1312.44 1389.72 11.68 o 9 1 1 87.17 94.39 0.94 o 10 1 1 47.60 46.86 0.61 o 11 1 1 17.94 20.25 0.46 o 12 1 1 44.81 41.61 0.63 o 13 1 1 1.20 0.86 0.33 o 14 1 1 201.37 185.88 2.00 o 15 1 1 7.84 8.78 0.90 o 16 1 1 160.41 163.78 2.84 o 17 1 1 665.20 700.96 14.60 o 18 1 1 61.73 71.36 2.92 o 19 1 1 23.20 29.96 2.27 o 20 1 1 0.98 -0.43 1.37 o 21 1 1 6.52 4.06 1.48 o 22 1 1 6.43 3.26 1.53 o -22 2 1 3.63 -1.24 1.48 o -21 2 1 5.19 2.49 1.48 o -20 2 1 4.26 5.75 1.44 o -19 2 1 47.62 48.21 1.60 o -18 2 1 6.51 9.71 0.92 o -17 2 1 130.90 135.10 2.56 o -16 2 1 96.92 101.18 2.12 o -15 2 1 380.13 363.14 5.31 o -14 2 1 14.68 13.30 1.23 o -13 2 1 11.14 17.02 0.72 o -12 2 1 1112.98 1121.17 10.13 o -11 2 1 7.68 25.03 1.36 o -10 2 1 391.86 416.26 3.65 o -9 2 1 409.70 416.49 3.64 o -8 2 1 208.12 228.77 2.32 o -7 2 1 146.41 167.78 1.67 o -6 2 1 4.40 6.54 0.23 o -5 2 1 543.53 494.45 5.20 o -4 2 1 5482.77 5279.09 51.73 o -3 2 1 13846.06 13468.75 217.13 o -2 2 1 1379.34 1339.73 16.27 o -1 2 1 1681.02 1783.90 44.24 o 0 2 1 474.84 384.24 5.65 o 1 2 1 34941.70 33504.37 517.74 o 2 2 1 14498.51 14839.38 168.62 o 3 2 1 1010.17 947.90 9.13 o 4 2 1 4125.65 4241.14 40.71 o 5 2 1 293.91 276.82 2.62 o 6 2 1 500.52 549.81 5.03 o 7 2 1 2430.82 2643.67 22.17 o 8 2 1 113.15 152.75 1.48 o 9 2 1 17.30 33.40 0.53 o 10 2 1 82.66 98.82 1.07 o 11 2 1 102.48 121.99 1.20 o 12 2 1 262.35 251.52 2.54 o 13 2 1 28.26 34.89 0.72 o 14 2 1 9.87 7.84 0.43 o 15 2 1 77.93 76.70 1.62 o 16 2 1 208.52 194.02 2.56 o 17 2 1 68.72 67.50 2.41 o 18 2 1 0.00 2.91 1.34 o 19 2 1 76.34 82.26 3.27 o 20 2 1 126.29 133.84 4.21 o 21 2 1 2.93 6.05 1.58 o 22 2 1 1.44 3.77 1.60 o -22 3 1 5.06 1.65 1.65 o -21 3 1 5.37 6.50 1.29 o -20 3 1 11.00 14.19 1.12 o -19 3 1 79.15 86.36 2.11 o -18 3 1 25.94 25.77 1.57 o -17 3 1 3.89 4.28 0.83 o -16 3 1 0.00 0.12 0.73 o -15 3 1 4.72 3.05 0.89 o -14 3 1 0.11 -0.47 0.47 o -13 3 1 60.02 66.73 1.19 o -12 3 1 162.93 176.59 2.24 o -11 3 1 63.17 65.52 2.25 o -10 3 1 93.62 125.67 1.60 o -9 3 1 334.99 383.75 3.63 o -8 3 1 123.28 116.98 2.26 o -7 3 1 368.80 385.16 3.61 o -6 3 1 465.01 467.91 4.33 o -5 3 1 99.18 116.59 1.55 o -4 3 1 675.35 632.69 5.76 o -3 3 1 11944.59 12149.62 115.90 o -2 3 1 2245.28 2169.49 22.39 o -1 3 1 592.40 601.77 7.30 o 0 3 1 7214.47 7597.92 80.50 o 1 3 1 4881.71 4795.97 40.35 o 2 3 1 1019.29 1013.64 8.57 o 3 3 1 208.25 167.83 1.69 o 4 3 1 1704.94 1527.99 13.67 o 5 3 1 48.78 49.65 0.70 o 6 3 1 254.52 224.98 2.50 o 7 3 1 4374.19 4709.54 44.44 o 8 3 1 190.30 214.52 2.17 o 9 3 1 236.01 265.66 2.63 o 10 3 1 20.60 23.56 0.62 o 11 3 1 145.19 134.02 1.52 o 12 3 1 39.98 28.33 0.68 o 13 3 1 32.02 27.60 0.69 o 14 3 1 156.88 172.33 2.09 o 15 3 1 22.60 16.32 0.76 o 16 3 1 12.73 8.19 0.77 o 17 3 1 2.26 2.00 0.80 o 18 3 1 0.34 5.47 0.94 o 19 3 1 169.88 167.25 3.11 o 20 3 1 41.03 53.26 2.14 o 21 3 1 20.93 28.68 2.55 o 22 3 1 40.40 48.24 2.98 o -22 4 1 35.93 44.19 3.44 o -21 4 1 1.03 0.84 1.01 o -20 4 1 12.47 12.44 1.15 o -19 4 1 2.96 5.47 0.97 o -18 4 1 0.28 -0.04 0.82 o -17 4 1 26.65 34.91 1.45 o -16 4 1 54.65 49.80 1.58 o -15 4 1 139.19 120.20 2.41 o -14 4 1 6.12 3.12 1.16 o -13 4 1 46.32 52.13 1.13 o -12 4 1 1.61 1.50 0.43 o -11 4 1 9.20 11.28 0.57 o -10 4 1 89.76 94.24 1.72 o -9 4 1 536.92 504.59 4.43 o -8 4 1 155.07 138.42 1.41 o -7 4 1 35.63 29.69 0.54 o -6 4 1 84.73 117.47 1.22 o -5 4 1 3463.98 3640.71 30.38 o -4 4 1 1423.43 1502.32 12.64 o -3 4 1 237.53 241.04 2.33 o -2 4 1 35.82 27.36 0.85 o -1 4 1 641.19 678.93 6.18 o 0 4 1 41.32 45.55 0.82 o 1 4 1 430.15 407.36 3.57 o 2 4 1 24.69 6.36 0.34 o 3 4 1 237.44 216.50 2.01 o 4 4 1 99.62 96.95 1.14 o 5 4 1 1280.12 1309.15 11.78 o 6 4 1 226.23 218.90 2.23 o 7 4 1 713.20 808.55 7.41 o 8 4 1 38.38 25.19 0.78 o 9 4 1 148.04 145.69 1.62 o 10 4 1 27.36 22.18 0.62 o 11 4 1 0.60 1.04 0.32 o 12 4 1 0.15 0.12 0.33 o 13 4 1 20.59 20.64 0.67 o 14 4 1 33.01 22.50 0.89 o 15 4 1 53.38 49.06 1.17 o 16 4 1 28.69 30.26 1.03 o 17 4 1 104.20 105.57 1.83 o 18 4 1 43.35 42.71 1.59 o 19 4 1 69.36 82.09 2.11 o 20 4 1 0.70 2.42 0.96 o 21 4 1 4.96 4.15 1.22 o 22 4 1 1.98 1.87 1.53 o -21 5 1 62.29 80.20 2.30 o -20 5 1 80.32 92.47 2.35 o -19 5 1 0.19 -0.63 0.86 o -18 5 1 7.87 5.74 0.94 o -17 5 1 4.72 0.13 0.84 o -16 5 1 28.60 21.45 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