#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:21:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181162 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/41/2224147.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_2224147_Fobs loop_ _publ_author_name 'Nithya, P.' 'Khan, F. Nawaz' 'Novanna, Motakatla' 'Hathwar, Venkatesha R.' 'Ng, Seik Weng' _publ_section_title ; 2,6-Bis(3-methoxyphenyl)-3-methylpiperidin-4-one ; _journal_coeditor_code CI2955 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2984 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.078 _cell_angle_gamma 90.000 _cell_length_a 28.6946 _cell_length_b 10.9717 _cell_length_c 11.3946 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file ci2955Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 413.35 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 3893.37 4090.92 61.59 o 4 0 0 594.29 777.69 24.28 o 6 0 0 140364.94 137651.92 816.13 o 8 0 0 41828.00 40837.16 246.19 o 10 0 0 66.39 73.15 18.00 o 12 0 0 11857.66 12386.99 182.25 o 14 0 0 2691.44 2426.64 56.01 o 16 0 0 507.45 547.09 36.67 o 18 0 0 894.12 871.66 42.44 o 20 0 0 6.52 8.05 34.27 o 22 0 0 4.72 26.64 38.73 o 24 0 0 491.40 464.29 57.69 o 26 0 0 1264.34 1379.21 85.82 o 28 0 0 156.44 127.58 91.86 o 30 0 0 59.54 56.31 90.62 o 32 0 0 2.44 -19.71 83.06 o 1 1 0 4057.41 3779.93 51.23 o 3 1 0 4373.11 4158.01 38.76 o 5 1 0 9969.99 9494.12 54.06 o 7 1 0 8818.44 8292.53 55.41 o 9 1 0 2038.24 1928.87 28.82 o 11 1 0 3357.62 3225.11 39.50 o 13 1 0 13.62 18.87 11.66 o 15 1 0 2758.62 2459.39 40.24 o 17 1 0 1439.05 1288.25 33.35 o 19 1 0 264.86 227.15 26.16 o 21 1 0 501.63 485.27 37.67 o 23 1 0 591.39 638.73 43.94 o 25 1 0 61.15 92.76 38.79 o 27 1 0 390.69 497.23 55.68 o 29 1 0 318.67 410.59 53.58 o 31 1 0 19.68 19.76 60.16 o 33 1 0 38.59 46.98 63.63 o 0 2 0 38327.36 41932.80 360.05 o 2 2 0 1991.86 2073.55 24.11 o 4 2 0 469.01 405.42 19.21 o 6 2 0 9002.93 8374.70 68.01 o 8 2 0 16035.79 16001.45 88.45 o 10 2 0 187.49 193.75 13.43 o 12 2 0 1404.87 1276.60 27.42 o 14 2 0 3454.73 3316.74 45.16 o 16 2 0 828.61 893.68 26.48 o 18 2 0 1003.23 911.16 37.57 o 20 2 0 14.87 17.32 22.22 o 22 2 0 51.38 100.15 41.82 o 24 2 0 50.44 113.44 72.80 o 26 2 0 69.14 62.42 43.15 o 28 2 0 258.45 286.11 52.45 o 30 2 0 45.40 172.90 48.33 o 32 2 0 19.53 -40.61 61.85 o 1 3 0 463.61 577.41 18.41 o 3 3 0 250.02 258.37 14.63 o 5 3 0 8953.66 8498.27 88.95 o 7 3 0 2430.08 2350.98 41.45 o 9 3 0 3399.39 3370.92 51.38 o 11 3 0 23.53 32.98 12.59 o 13 3 0 47.05 66.03 13.56 o 15 3 0 3507.59 3468.61 49.16 o 17 3 0 47.53 67.76 28.70 o 19 3 0 905.53 850.23 49.76 o 21 3 0 188.58 238.40 39.74 o 23 3 0 1788.70 1764.20 82.13 o 25 3 0 134.10 147.57 44.96 o 27 3 0 29.35 25.66 40.00 o 29 3 0 43.07 33.03 39.54 o 31 3 0 0.02 91.92 44.88 o 33 3 0 0.08 78.54 42.92 o 0 4 0 1472.26 1559.92 41.74 o 2 4 0 4104.00 4100.41 61.57 o 4 4 0 44.33 35.20 12.89 o 6 4 0 5803.78 5688.44 54.10 o 8 4 0 880.95 789.26 29.45 o 10 4 0 1921.56 1790.24 50.17 o 12 4 0 1797.23 1904.30 45.97 o 14 4 0 19.44 26.78 16.55 o 16 4 0 2609.76 2337.27 68.44 o 18 4 0 448.84 492.69 44.00 o 20 4 0 1438.95 1259.82 60.84 o 22 4 0 1973.58 1895.51 73.93 o 24 4 0 160.07 134.21 43.88 o 26 4 0 16.12 34.85 44.38 o 28 4 0 48.61 52.00 41.81 o 30 4 0 31.27 -29.43 43.98 o 32 4 0 36.08 60.36 54.20 o 1 5 0 10131.09 11319.16 126.05 o 3 5 0 21.30 16.31 11.76 o 5 5 0 4808.37 5451.32 62.10 o 7 5 0 3231.24 3790.12 48.55 o 9 5 0 435.11 423.39 26.34 o 11 5 0 137.33 177.25 21.48 o 13 5 0 1359.10 1276.87 42.50 o 15 5 0 501.35 493.25 35.75 o 17 5 0 346.90 329.48 40.03 o 19 5 0 0.12 16.92 36.03 o 21 5 0 0.41 2.01 34.29 o 23 5 0 284.60 294.61 45.52 o 25 5 0 4.85 43.13 52.61 o 27 5 0 20.57 62.89 51.07 o 29 5 0 0.11 -31.10 52.51 o 31 5 0 124.50 103.64 57.88 o 0 6 0 41.02 111.86 21.55 o 2 6 0 882.42 775.50 26.78 o 4 6 0 61.71 28.01 18.72 o 6 6 0 12.65 56.36 12.99 o 8 6 0 3802.13 3998.87 66.81 o 10 6 0 590.97 743.93 34.06 o 12 6 0 311.17 359.42 28.58 o 14 6 0 148.39 166.86 25.24 o 16 6 0 77.96 90.12 57.11 o 18 6 0 56.74 0.68 43.39 o 20 6 0 1422.72 1528.35 83.52 o 22 6 0 306.86 281.75 77.27 o 24 6 0 79.12 103.24 53.32 o 26 6 0 0.26 35.29 113.32 o 28 6 0 22.84 24.76 47.51 o 30 6 0 155.94 277.16 66.29 o 1 7 0 1999.43 2160.59 45.01 o 3 7 0 139.38 139.06 18.37 o 5 7 0 3.30 13.50 15.00 o 7 7 0 1219.64 1277.88 54.64 o 9 7 0 438.26 378.91 38.13 o 11 7 0 22.33 36.96 29.59 o 13 7 0 2.49 0.28 44.68 o 15 7 0 143.52 122.94 52.27 o 17 7 0 44.95 26.95 47.69 o 19 7 0 246.60 253.47 70.73 o 21 7 0 9.68 45.23 43.31 o 23 7 0 25.54 21.46 43.63 o 25 7 0 1.43 -13.74 45.96 o 27 7 0 82.21 225.62 66.69 o 0 8 0 82.63 74.00 71.53 o 2 8 0 76.03 60.15 22.17 o 4 8 0 46.36 -6.62 32.30 o 6 8 0 1305.95 1224.34 56.18 o 8 8 0 205.78 208.61 35.03 o 10 8 0 136.44 137.05 39.29 o 12 8 0 430.66 525.99 45.46 o 14 8 0 10.64 50.50 37.65 o 16 8 0 170.58 214.16 47.86 o 18 8 0 486.42 589.61 60.15 o 20 8 0 140.58 180.84 45.10 o 22 8 0 45.85 94.09 42.67 o 24 8 0 33.62 33.58 65.41 o 26 8 0 16.05 21.82 51.47 o 1 9 0 99.04 115.48 41.15 o 3 9 0 1427.59 1285.16 90.90 o 5 9 0 48.41 -9.65 46.70 o 7 9 0 1035.71 1060.85 72.79 o 9 9 0 98.21 84.93 34.99 o 11 9 0 9.15 13.45 30.33 o 13 9 0 28.18 -38.32 87.96 o 15 9 0 501.73 416.57 105.54 o 17 9 0 5.73 17.21 41.91 o 19 9 0 19.90 -23.93 37.55 o 21 9 0 28.41 -14.38 39.61 o 23 9 0 12.38 13.43 51.86 o 0 10 0 3483.01 3345.87 228.41 o 2 10 0 121.71 206.27 77.15 o 4 10 0 602.49 519.31 55.11 o 6 10 0 484.90 480.14 54.24 o 8 10 0 95.16 66.67 51.77 o 10 10 0 17.13 0.53 35.12 o 12 10 0 473.12 459.93 69.01 o 14 10 0 1.70 38.16 52.22 o 16 10 0 3.69 163.36 53.58 o 18 10 0 211.37 311.11 57.24 o 20 10 0 25.27 1.77 52.97 o 1 11 0 81.98 53.72 72.42 o 3 11 0 126.72 107.74 119.22 o 5 11 0 51.96 58.19 93.88 o 7 11 0 0.81 88.41 56.68 o 9 11 0 215.51 176.44 45.79 o 11 11 0 0.00 -51.17 44.16 o 13 11 0 38.51 60.13 49.15 o 15 11 0 226.73 212.45 60.37 o 17 11 0 20.93 74.95 126.52 o 0 12 0 137.36 89.04 100.48 o 2 12 0 13.21 19.99 68.39 o 4 12 0 0.52 99.88 66.50 o 6 12 0 124.18 150.28 73.97 o 8 12 0 241.07 255.52 75.05 o 10 12 0 82.91 94.84 47.30 o 12 12 0 62.75 68.44 46.81 o 1 13 0 5.38 170.70 74.96 o -33 1 1 32.34 55.24 67.23 o -31 1 1 26.64 135.13 67.87 o -29 1 1 13.53 -20.74 58.99 o -27 1 1 1372.96 1421.60 76.79 o -25 1 1 514.69 530.74 53.62 o -23 1 1 284.29 321.11 42.59 o -21 1 1 892.16 868.74 43.81 o -19 1 1 150.82 164.30 23.60 o -17 1 1 1665.09 1718.09 38.30 o -15 1 1 2060.63 1962.41 47.57 o -13 1 1 7315.54 7715.32 83.62 o -11 1 1 1683.89 1523.90 30.21 o -9 1 1 7533.45 7417.42 59.32 o -7 1 1 7805.23 7332.97 53.99 o -5 1 1 23370.92 24054.27 104.98 o -3 1 1 7218.66 7554.07 51.68 o -1 1 1 617.72 660.97 20.47 o 1 1 1 9368.81 9477.32 51.33 o 3 1 1 292.03 320.54 11.96 o 5 1 1 4975.87 4926.65 47.79 o 7 1 1 3935.16 3623.46 46.23 o 9 1 1 5076.83 4598.14 55.28 o 11 1 1 2472.37 2331.87 43.24 o 13 1 1 58.29 53.20 18.60 o 15 1 1 839.71 815.98 42.29 o 17 1 1 36.30 19.20 20.25 o 19 1 1 160.64 140.29 28.97 o 21 1 1 26.16 39.30 31.49 o 23 1 1 578.28 583.23 44.39 o 25 1 1 368.24 378.53 50.78 o 27 1 1 1238.54 1271.13 99.97 o 29 1 1 729.35 743.43 65.55 o 31 1 1 29.14 67.02 64.51 o 33 1 1 0.25 60.83 65.27 o -32 2 1 0.11 123.82 65.45 o -30 2 1 152.51 194.21 49.33 o -28 2 1 4.05 89.89 66.73 o -26 2 1 326.43 314.64 48.64 o -24 2 1 3754.72 3720.91 328.18 o -22 2 1 50.80 30.46 34.98 o -20 2 1 226.92 237.94 33.46 o -18 2 1 6871.87 6545.07 74.48 o -16 2 1 216.00 193.45 17.42 o -14 2 1 3470.87 3034.50 45.47 o -12 2 1 7939.14 7458.90 66.42 o -10 2 1 29.78 10.72 10.61 o -8 2 1 9477.23 8893.71 62.19 o -6 2 1 40750.51 40644.08 305.03 o -4 2 1 5074.28 5131.58 56.63 o -2 2 1 3577.68 4336.99 42.59 o 0 2 1 8836.16 9130.76 64.50 o 2 2 1 41452.58 42837.37 228.39 o 4 2 1 17325.40 17938.22 92.32 o 6 2 1 12410.88 12301.00 76.01 o 8 2 1 2844.65 2623.24 34.09 o 10 2 1 2815.17 2516.54 44.46 o 12 2 1 206.44 205.20 21.94 o 14 2 1 1785.91 1776.46 44.69 o 16 2 1 218.57 203.80 24.16 o 18 2 1 203.61 199.25 27.02 o 20 2 1 873.15 931.12 46.83 o 22 2 1 18.17 10.29 67.92 o 24 2 1 258.70 273.26 50.63 o 26 2 1 456.92 482.17 55.44 o 28 2 1 99.16 98.72 78.31 o 30 2 1 145.60 125.38 45.72 o 32 2 1 17.97 0.24 41.33 o -33 3 1 0.57 -19.67 56.23 o -31 3 1 5.00 42.89 54.39 o -29 3 1 144.30 160.83 45.32 o -27 3 1 0.27 57.42 39.15 o -25 3 1 93.21 84.67 41.27 o -23 3 1 3037.61 3013.14 125.42 o -21 3 1 256.33 254.98 38.18 o -19 3 1 1460.72 1497.95 59.15 o -17 3 1 1657.26 1578.47 44.75 o -15 3 1 1671.17 1463.22 35.54 o -13 3 1 2202.00 2069.40 35.11 o -11 3 1 3364.58 3302.68 54.12 o -9 3 1 2186.13 2036.23 40.41 o -7 3 1 42.91 27.37 13.49 o -5 3 1 1415.12 1257.66 27.82 o -3 3 1 7723.84 7513.51 64.51 o -1 3 1 1333.39 1149.14 21.99 o 1 3 1 23016.65 25190.22 127.39 o 3 3 1 15665.98 17014.64 110.36 o 5 3 1 18694.29 20380.81 109.86 o 7 3 1 16051.52 16282.38 98.30 o 9 3 1 48.87 60.16 14.27 o 11 3 1 360.75 387.88 20.44 o 13 3 1 822.93 857.61 24.22 o 15 3 1 151.74 119.73 22.41 o 17 3 1 112.94 85.88 23.34 o 19 3 1 543.87 543.07 44.88 o 21 3 1 170.50 162.22 47.54 o 23 3 1 285.67 285.68 50.29 o 25 3 1 915.43 962.22 106.89 o 27 3 1 16.52 72.49 42.54 o 29 3 1 390.69 374.20 54.75 o 31 3 1 15.82 31.18 44.62 o -32 4 1 127.37 216.22 94.67 o -30 4 1 35.83 84.36 51.03 o -28 4 1 48.77 -22.32 43.94 o -26 4 1 893.81 967.83 68.51 o -24 4 1 92.92 118.69 41.05 o -22 4 1 124.30 156.76 40.07 o -20 4 1 4.29 -16.26 33.94 o -18 4 1 216.95 282.56 38.78 o -16 4 1 1596.10 1633.98 56.53 o -14 4 1 1673.95 1475.00 47.04 o -12 4 1 941.47 853.88 33.15 o -10 4 1 435.96 468.97 25.48 o -8 4 1 3908.40 4330.91 73.90 o -6 4 1 1748.64 1632.79 26.10 o -4 4 1 8462.91 8351.54 65.94 o -2 4 1 228.35 220.71 13.48 o 0 4 1 0.31 41.19 11.43 o 2 4 1 315.61 289.81 16.92 o 4 4 1 703.05 736.49 23.49 o 6 4 1 1998.86 1990.99 35.91 o 8 4 1 3140.62 3324.46 46.31 o 10 4 1 8918.80 9860.00 88.67 o 12 4 1 929.24 985.91 29.11 o 14 4 1 2.00 5.66 20.18 o 16 4 1 8.66 28.94 29.13 o 18 4 1 189.43 210.98 36.61 o 20 4 1 55.12 107.45 38.28 o 22 4 1 997.62 1012.62 70.44 o 24 4 1 220.16 248.00 49.26 o 26 4 1 1.09 41.60 43.70 o 28 4 1 21.22 91.92 46.09 o 30 4 1 12.98 76.62 43.97 o 32 4 1 20.44 115.64 49.74 o -31 5 1 144.44 239.30 80.59 o -29 5 1 143.18 165.63 59.45 o -27 5 1 5.38 -28.47 42.58 o -25 5 1 36.26 48.81 49.04 o -23 5 1 81.27 18.41 54.86 o -21 5 1 877.76 767.15 66.29 o -19 5 1 1263.71 1168.43 59.05 o -17 5 1 939.58 934.57 51.96 o -15 5 1 27.07 31.40 19.04 o -13 5 1 125.57 123.70 20.49 o -11 5 1 4.17 -2.05 15.24 o -9 5 1 62.40 126.62 18.22 o -7 5 1 1926.88 2073.14 32.36 o -5 5 1 9177.65 10198.51 77.88 o -3 5 1 35.14 27.82 10.95 o -1 5 1 601.62 552.32 20.86 o 1 5 1 224.40 231.01 16.44 o 3 5 1 1187.24 1241.38 30.49 o 5 5 1 1767.69 1818.77 37.41 o 7 5 1 15573.69 16350.16 112.55 o 9 5 1 1121.62 1152.31 31.13 o 11 5 1 506.39 497.55 23.64 o 13 5 1 202.41 320.08 29.86 o 15 5 1 38.00 17.49 29.11 o 17 5 1 38.77 16.32 32.77 o 19 5 1 695.20 565.01 48.91 o 21 5 1 271.53 286.70 44.23 o 23 5 1 249.77 250.37 49.22 o 25 5 1 22.67 90.00 46.10 o 27 5 1 0.95 3.84 63.09 o 29 5 1 16.88 33.80 89.04 o 31 5 1 40.88 33.22 69.33 o -30 6 1 131.30 88.37 56.27 o -28 6 1 18.80 -14.54 44.80 o -26 6 1 160.06 195.36 56.54 o -24 6 1 12.43 46.37 56.06 o -22 6 1 4.84 -6.68 42.03 o -20 6 1 117.43 140.04 41.08 o -18 6 1 62.24 80.55 44.33 o -16 6 1 0.56 -28.54 36.11 o -14 6 1 0.00 23.98 24.54 o -12 6 1 7.43 -0.88 24.44 o -10 6 1 0.25 5.55 23.39 o -8 6 1 2187.29 2109.38 46.55 o -6 6 1 922.38 1047.16 27.57 o -4 6 1 289.03 284.16 22.62 o -2 6 1 5035.94 5203.30 67.69 o 0 6 1 40.86 61.33 18.70 o 2 6 1 4047.60 4447.76 59.34 o 4 6 1 1485.75 1551.78 36.89 o 6 6 1 0.32 5.01 15.48 o 8 6 1 763.82 736.86 30.06 o 10 6 1 1019.67 1107.55 41.64 o 12 6 1 581.03 584.05 35.09 o 14 6 1 5.11 45.21 28.94 o 16 6 1 0.45 -2.69 30.63 o 18 6 1 67.48 73.49 36.16 o 20 6 1 42.62 40.61 31.90 o 22 6 1 154.85 159.68 47.91 o 24 6 1 139.27 182.37 59.54 o 26 6 1 0.69 -38.58 47.85 o 28 6 1 108.31 107.60 80.59 o -27 7 1 33.58 88.26 56.66 o -25 7 1 34.65 -16.51 44.99 o -23 7 1 83.36 94.65 49.44 o -21 7 1 309.30 240.43 88.50 o -19 7 1 8.86 70.65 37.51 o -17 7 1 4.96 12.93 58.42 o -15 7 1 56.86 25.37 40.86 o -13 7 1 540.55 581.44 44.73 o -11 7 1 96.14 112.70 29.54 o -9 7 1 7.26 -37.56 25.04 o -7 7 1 1219.54 1326.31 55.22 o -5 7 1 558.52 527.33 31.33 o -3 7 1 286.17 253.77 24.87 o -1 7 1 716.05 700.90 27.73 o 1 7 1 1301.63 1259.95 35.70 o 3 7 1 278.40 304.90 25.11 o 5 7 1 943.67 922.85 33.26 o 7 7 1 455.31 466.14 31.32 o 9 7 1 123.84 126.08 24.64 o 11 7 1 99.25 75.16 24.72 o 13 7 1 68.78 36.96 39.21 o 15 7 1 3.13 24.95 42.61 o 17 7 1 449.66 479.49 57.75 o 19 7 1 382.50 402.69 54.72 o 21 7 1 69.52 39.42 47.37 o 23 7 1 6.91 45.52 52.50 o 25 7 1 125.21 166.79 60.05 o 27 7 1 19.08 38.35 143.06 o -26 8 1 109.04 130.10 80.31 o -24 8 1 69.75 101.78 63.77 o -22 8 1 30.14 47.86 58.32 o -20 8 1 196.40 205.35 41.61 o -18 8 1 51.52 -4.30 37.93 o -16 8 1 524.10 456.25 55.10 o -14 8 1 113.31 111.96 57.21 o -12 8 1 40.28 34.95 33.01 o -10 8 1 222.09 282.03 40.87 o -8 8 1 104.98 150.67 32.97 o -6 8 1 317.32 365.54 41.48 o -4 8 1 1313.33 1363.86 57.20 o -2 8 1 118.09 112.36 25.02 o 0 8 1 769.38 703.98 36.99 o 2 8 1 654.43 679.38 36.69 o 4 8 1 9.07 29.65 39.12 o 6 8 1 223.98 204.14 35.69 o 8 8 1 15.29 23.48 32.35 o 10 8 1 233.33 232.09 51.94 o 12 8 1 30.19 11.94 35.92 o 14 8 1 21.41 48.19 38.92 o 16 8 1 107.25 120.76 45.29 o 18 8 1 4.75 52.78 40.72 o 20 8 1 100.70 124.77 49.48 o 22 8 1 115.88 164.86 52.80 o 24 8 1 0.62 -25.18 41.12 o 26 8 1 10.67 106.80 103.29 o -23 9 1 4.52 18.02 41.60 o -21 9 1 53.28 44.52 43.25 o -19 9 1 6.13 -28.35 74.12 o -17 9 1 286.63 247.38 47.97 o -15 9 1 82.15 72.05 40.40 o -13 9 1 105.53 158.97 35.38 o -11 9 1 411.07 309.78 39.62 o -9 9 1 2.07 31.49 32.69 o -7 9 1 120.00 124.13 37.56 o -5 9 1 36.70 30.80 29.33 o -3 9 1 612.15 690.36 63.09 o 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