#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017014.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_2017014_Fobs loop_ _publ_author_name 'Ramos Silva, Manuela' 'Moreira, V\^ania M.' 'Cardoso, Cl\'audia' 'Matos Beja, Ana' 'Salvador, Jorge A. R.' _publ_section_title ; 3-Oxoandrosta-4,6-dien-17\b-yl 2-methyl-1H-imidazole-1-carboxylate and 3-oxo-5\a-androst-17\b-yl 2-methyl-1H-imidazole-1-carboxylate: C---H···\p and \p--\p intermolecular interactions ; _journal_coeditor_code SF3097 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o88 _journal_page_last o91 _journal_volume 65 _journal_year 2009 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.116 _cell_angle_gamma 90.000 _cell_length_a 24.5935 _cell_length_b 7.0351 _cell_length_c 24.9875 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7574 _[local]_cod_data_source_file sf3097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' neka38' _shelx_refln_list_code 4 _shelx_F_calc_maximum 502.49 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 0 659.64 624.25 13.09 o 4 0 0 8457.34 7655.22 64.78 o 6 0 0 4703.65 4453.42 46.14 o 8 0 0 2110.30 2176.45 32.37 o 10 0 0 2359.56 2501.71 42.66 o 12 0 0 12589.77 12699.47 119.19 o 14 0 0 1214.63 1177.53 32.48 o 16 0 0 656.41 737.80 29.03 o 18 0 0 300.29 256.83 41.91 o 20 0 0 1082.28 930.11 186.61 o 22 0 0 4.95 9.48 39.37 o 24 0 0 269.68 275.02 59.29 o 26 0 0 42.76 49.26 43.92 o 28 0 0 15.26 36.79 43.10 o 30 0 0 8.34 -30.10 45.85 o 1 1 0 11025.83 10247.14 47.47 o 3 1 0 42244.48 38950.52 203.69 o 5 1 0 5086.54 4922.66 35.10 o 7 1 0 9583.84 8962.80 53.65 o 9 1 0 1427.84 1347.95 19.05 o 11 1 0 2961.30 3045.87 31.23 o 13 1 0 205.96 213.05 12.62 o 15 1 0 591.19 708.09 23.16 o 17 1 0 986.38 967.47 28.68 o 19 1 0 371.06 361.87 27.01 o 21 1 0 69.12 68.34 26.09 o 23 1 0 879.61 896.64 60.56 o 25 1 0 23.81 14.54 26.58 o 27 1 0 24.92 33.01 37.77 o 29 1 0 56.19 -5.60 32.31 o 31 1 0 5.71 48.88 37.24 o 0 2 0 92718.81 88732.74 614.61 o 2 2 0 19434.98 19116.53 91.13 o 4 2 0 1417.80 1420.02 13.72 o 6 2 0 779.08 729.70 15.10 o 8 2 0 1280.15 1248.50 20.19 o 10 2 0 177.78 223.31 9.50 o 12 2 0 210.44 223.34 11.96 o 14 2 0 242.54 268.27 17.42 o 16 2 0 85.99 75.00 13.81 o 18 2 0 786.62 767.10 27.97 o 20 2 0 226.71 258.39 22.64 o 22 2 0 269.03 206.52 30.04 o 24 2 0 14.91 6.75 21.62 o 26 2 0 94.98 75.44 30.43 o 28 2 0 112.83 127.79 40.03 o 30 2 0 19.61 24.42 51.20 o 1 3 0 2483.74 2336.39 20.84 o 3 3 0 7380.36 7659.55 42.42 o 5 3 0 1603.91 1703.87 16.98 o 7 3 0 116.51 121.93 6.69 o 9 3 0 129.29 122.52 7.82 o 11 3 0 1405.11 1515.14 23.73 o 13 3 0 185.24 164.44 11.98 o 15 3 0 138.06 151.55 14.03 o 17 3 0 2385.88 2446.20 47.97 o 19 3 0 645.93 651.15 26.73 o 21 3 0 341.55 364.69 24.92 o 23 3 0 353.77 492.30 51.63 o 25 3 0 119.32 102.76 39.61 o 27 3 0 11.15 -28.34 35.46 o 29 3 0 49.19 119.05 68.96 o 0 4 0 14675.51 14234.37 113.78 o 2 4 0 10009.30 10280.63 69.92 o 4 4 0 1178.85 1256.51 17.88 o 6 4 0 61.15 74.75 7.71 o 8 4 0 843.06 870.96 18.33 o 10 4 0 130.80 122.66 11.65 o 12 4 0 94.16 114.50 12.81 o 14 4 0 1885.40 1888.23 31.17 o 16 4 0 519.30 574.03 29.29 o 18 4 0 162.00 154.53 17.89 o 20 4 0 86.50 103.56 18.66 o 22 4 0 140.77 169.61 26.94 o 24 4 0 7.23 13.50 32.98 o 26 4 0 23.06 6.99 35.82 o 1 5 0 405.73 432.05 12.21 o 3 5 0 130.19 148.72 9.72 o 5 5 0 295.59 303.74 13.32 o 7 5 0 224.21 219.68 12.55 o 9 5 0 184.71 192.11 13.52 o 11 5 0 411.15 423.28 19.21 o 13 5 0 91.23 88.31 14.34 o 15 5 0 47.56 37.11 13.68 o 17 5 0 158.84 170.43 17.00 o 19 5 0 241.47 264.27 21.91 o 21 5 0 382.91 387.66 34.93 o 23 5 0 246.38 224.37 30.80 o 25 5 0 36.17 9.09 48.46 o 0 6 0 2477.84 2280.70 39.65 o 2 6 0 27.47 7.78 8.20 o 4 6 0 122.01 143.69 12.52 o 6 6 0 362.69 351.52 17.35 o 8 6 0 232.92 250.24 16.09 o 10 6 0 36.92 13.72 11.34 o 12 6 0 145.21 154.16 15.71 o 14 6 0 8.31 8.78 13.89 o 16 6 0 119.06 83.44 20.43 o 18 6 0 96.99 91.92 19.23 o 20 6 0 112.73 123.01 25.52 o 22 6 0 67.55 55.42 30.30 o 1 7 0 227.29 237.07 16.21 o 3 7 0 376.30 368.10 16.98 o 5 7 0 6.12 0.83 10.45 o 7 7 0 46.49 19.71 11.25 o 9 7 0 14.58 17.77 13.46 o 11 7 0 108.49 113.73 13.83 o 13 7 0 87.18 100.73 15.08 o 15 7 0 71.69 89.24 16.18 o 17 7 0 40.07 27.59 19.05 o 19 7 0 122.63 173.82 33.26 o 0 8 0 108.26 111.42 27.53 o 2 8 0 14.91 16.85 15.13 o 4 8 0 40.74 23.67 15.64 o 6 8 0 2.71 14.81 15.37 o 8 8 0 52.12 64.79 16.53 o 10 8 0 8.25 6.46 14.36 o 12 8 0 8.45 25.88 16.54 o 14 8 0 7.38 25.23 20.63 o 1 9 0 121.31 106.59 23.56 o 3 9 0 5.35 18.81 20.07 o 5 9 0 21.18 31.34 21.35 o 7 9 0 1.85 1.27 21.28 o -30 0 1 0.38 27.38 49.17 o -28 0 1 0.79 52.01 46.37 o -26 0 1 85.16 96.31 44.36 o -24 0 1 598.63 652.92 143.39 o -22 0 1 74.48 96.78 31.16 o -20 0 1 2198.88 2129.05 94.31 o -18 0 1 1280.29 1334.73 70.42 o -16 0 1 1542.01 1602.36 39.81 o -14 0 1 95.07 103.08 14.19 o -12 0 1 248.12 297.41 16.60 o -10 0 1 2119.59 2153.64 34.34 o -8 0 1 661.97 603.13 23.11 o -6 0 1 4750.91 4231.93 50.10 o -4 0 1 67395.80 62105.49 452.50 o -2 0 1 2612.85 2128.81 24.28 o 2 0 1 335.47 356.61 7.39 o 4 0 1 1115.14 1064.31 25.21 o 6 0 1 11905.02 10528.45 90.92 o 8 0 1 7137.40 6820.78 68.58 o 10 0 1 2595.07 2756.15 52.33 o 12 0 1 445.38 453.65 23.02 o 14 0 1 4.42 -11.48 11.48 o 16 0 1 986.03 904.82 32.31 o 18 0 1 172.18 228.44 40.75 o 20 0 1 237.02 289.52 67.10 o 22 0 1 238.56 264.00 50.91 o 24 0 1 1.50 74.32 62.20 o 26 0 1 25.65 12.47 38.46 o 28 0 1 125.11 114.91 50.66 o 30 0 1 61.90 3.09 49.37 o -31 1 1 0.15 -7.17 34.48 o -29 1 1 58.74 170.62 39.55 o -27 1 1 41.41 46.25 31.14 o -25 1 1 140.33 106.99 28.86 o -23 1 1 337.84 312.43 38.53 o -21 1 1 725.29 707.47 46.45 o -19 1 1 1282.28 1071.46 42.04 o -17 1 1 1292.96 1359.17 32.55 o -15 1 1 392.65 414.59 17.82 o -13 1 1 2550.16 2645.69 32.94 o -11 1 1 2624.55 2752.71 30.25 o -9 1 1 127.02 153.96 8.02 o -7 1 1 2918.19 3220.03 25.57 o -5 1 1 16356.53 15206.22 85.20 o -3 1 1 24531.62 22551.13 115.54 o -1 1 1 19849.38 18408.71 101.99 o 1 1 1 20158.82 18662.02 82.65 o 3 1 1 2421.00 2329.77 16.19 o 5 1 1 52.61 83.65 5.60 o 7 1 1 2310.40 2186.41 21.71 o 9 1 1 1781.70 1739.48 22.84 o 11 1 1 1282.82 1407.03 22.17 o 13 1 1 898.22 861.15 20.47 o 15 1 1 902.39 913.80 26.30 o 17 1 1 25.11 8.98 12.72 o 19 1 1 847.63 803.55 39.81 o 21 1 1 512.78 618.59 62.96 o 23 1 1 312.37 408.67 56.03 o 25 1 1 33.50 77.05 26.02 o 27 1 1 4.08 -28.48 28.48 o 29 1 1 22.56 33.49 34.07 o -30 2 1 62.75 121.17 43.45 o -28 2 1 0.49 -10.08 33.34 o -26 2 1 254.89 268.08 36.42 o -24 2 1 275.84 278.11 31.11 o -22 2 1 98.54 87.33 21.79 o -20 2 1 343.46 361.03 23.58 o -18 2 1 44.03 47.47 14.70 o -16 2 1 11.14 5.19 11.78 o -14 2 1 20.30 12.67 9.63 o -12 2 1 1241.96 1174.38 26.89 o -10 2 1 177.05 179.74 8.96 o -8 2 1 1291.38 1332.47 18.39 o -6 2 1 2043.50 1930.79 19.15 o -4 2 1 4616.40 4503.79 30.25 o -2 2 1 5888.03 5655.11 37.36 o 0 2 1 56838.38 54457.04 261.51 o 2 2 1 36534.15 34533.64 154.16 o 4 2 1 1562.01 1583.97 16.45 o 6 2 1 417.56 422.24 10.43 o 8 2 1 330.46 345.76 11.00 o 10 2 1 408.17 342.15 11.27 o 12 2 1 1566.98 1582.80 25.33 o 14 2 1 728.77 795.08 21.33 o 16 2 1 310.97 314.95 17.77 o 18 2 1 369.21 378.13 23.50 o 20 2 1 749.79 697.56 31.20 o 22 2 1 342.71 361.56 36.21 o 24 2 1 110.65 111.49 40.99 o 26 2 1 181.62 204.79 49.53 o 28 2 1 13.40 12.32 37.54 o -29 3 1 19.29 18.62 49.59 o -27 3 1 255.34 264.88 50.39 o -25 3 1 6.07 0.33 32.85 o -23 3 1 170.37 161.39 34.40 o -21 3 1 1379.68 1332.09 39.37 o -19 3 1 791.57 779.90 27.73 o -17 3 1 108.41 124.54 14.77 o -15 3 1 595.82 613.54 23.05 o -13 3 1 1134.15 1117.79 27.00 o -11 3 1 463.11 446.61 12.51 o -9 3 1 1690.06 1720.87 19.29 o -7 3 1 191.21 190.96 7.33 o -5 3 1 5056.58 5330.15 41.42 o -3 3 1 6850.78 7008.61 41.68 o -1 3 1 5857.32 5865.95 41.17 o 1 3 1 904.74 934.99 13.99 o 3 3 1 948.56 909.56 12.43 o 5 3 1 3020.53 3058.67 26.30 o 7 3 1 3439.51 3604.54 29.71 o 9 3 1 36.77 44.45 7.67 o 11 3 1 971.22 946.79 21.90 o 13 3 1 421.96 410.08 16.48 o 15 3 1 743.31 759.11 23.91 o 17 3 1 19.83 -7.26 12.51 o 19 3 1 1827.38 1827.33 38.99 o 21 3 1 177.30 167.53 21.18 o 23 3 1 348.27 380.60 44.32 o 25 3 1 49.52 -4.70 33.34 o 27 3 1 72.23 36.58 40.91 o -26 4 1 91.70 124.90 41.11 o -24 4 1 15.87 23.76 28.03 o -22 4 1 33.47 42.23 19.37 o -20 4 1 380.08 416.90 26.38 o -18 4 1 327.93 317.82 22.64 o -16 4 1 139.28 133.68 15.69 o -14 4 1 336.33 340.26 17.79 o -12 4 1 39.16 37.91 10.77 o -10 4 1 123.38 144.05 11.43 o -8 4 1 372.44 389.63 12.69 o -6 4 1 2699.37 2710.04 31.23 o -4 4 1 5857.87 6166.88 41.10 o -2 4 1 1437.91 1319.45 18.12 o 0 4 1 14438.85 13892.27 84.29 o 2 4 1 8215.56 8314.17 52.54 o 4 4 1 19.34 16.78 6.31 o 6 4 1 702.63 741.68 17.54 o 8 4 1 215.05 256.49 11.61 o 10 4 1 439.88 464.34 17.69 o 12 4 1 278.27 290.26 18.40 o 14 4 1 856.41 889.26 23.49 o 16 4 1 1516.25 1456.11 32.70 o 18 4 1 283.95 313.61 21.80 o 20 4 1 98.31 98.79 18.30 o 22 4 1 206.59 207.91 27.40 o 24 4 1 21.63 -10.77 40.04 o 26 4 1 75.47 54.26 55.45 o -25 5 1 34.62 84.12 39.90 o -23 5 1 86.61 86.82 25.39 o -21 5 1 153.34 169.58 23.68 o -19 5 1 118.16 98.15 17.30 o -17 5 1 9.09 13.96 13.41 o -15 5 1 445.84 406.77 24.60 o -13 5 1 228.43 208.60 16.41 o -11 5 1 209.53 177.73 13.60 o -9 5 1 181.69 177.65 12.88 o -7 5 1 540.66 576.00 16.90 o -5 5 1 347.47 356.92 14.99 o -3 5 1 185.84 191.69 11.43 o -1 5 1 104.19 126.55 9.50 o 1 5 1 612.53 574.84 13.83 o 3 5 1 26.81 28.82 8.09 o 5 5 1 511.75 529.91 15.21 o 7 5 1 83.43 74.29 9.87 o 9 5 1 110.23 98.75 12.10 o 11 5 1 363.68 379.66 18.44 o 13 5 1 99.15 67.58 14.07 o 15 5 1 68.00 52.68 13.49 o 17 5 1 161.35 196.40 17.73 o 19 5 1 260.48 261.97 23.21 o 21 5 1 48.24 43.17 21.04 o 23 5 1 440.54 592.56 41.89 o 25 5 1 5.06 -12.35 48.92 o -24 6 1 81.34 133.76 35.29 o -22 6 1 22.48 10.20 31.27 o -20 6 1 14.38 -9.88 19.66 o -18 6 1 157.84 143.51 21.85 o -16 6 1 38.16 52.44 15.65 o -14 6 1 50.65 48.14 13.81 o -12 6 1 77.39 55.13 13.21 o -10 6 1 49.90 30.85 11.34 o -8 6 1 310.28 282.57 15.70 o -6 6 1 205.40 186.87 14.29 o -4 6 1 261.99 269.85 14.60 o -2 6 1 20.47 18.87 8.61 o 0 6 1 1881.01 1828.18 25.08 o 2 6 1 801.27 774.97 17.71 o 4 6 1 116.72 115.68 10.91 o 6 6 1 176.82 187.74 14.85 o 8 6 1 159.11 160.29 14.82 o 10 6 1 99.54 101.23 12.81 o 12 6 1 5.56 -10.41 11.90 o 14 6 1 45.64 49.29 14.44 o 16 6 1 6.50 13.24 12.67 o 18 6 1 3.03 -9.94 15.14 o 20 6 1 258.18 338.16 51.94 o 22 6 1 107.26 116.35 33.48 o -19 7 1 48.22 11.78 21.79 o -17 7 1 9.85 11.09 19.38 o -15 7 1 93.93 49.47 19.22 o -13 7 1 11.82 8.12 14.35 o -11 7 1 33.95 38.84 14.00 o -9 7 1 53.51 59.31 16.20 o -7 7 1 1.43 -8.92 12.18 o -5 7 1 129.63 115.29 12.59 o -3 7 1 649.67 632.78 21.10 o -1 7 1 68.24 78.26 11.29 o 1 7 1 0.98 -9.95 9.95 o 3 7 1 193.65 164.34 13.84 o 5 7 1 28.05 28.78 11.60 o 7 7 1 5.93 3.42 10.83 o 9 7 1 58.18 71.47 15.42 o 11 7 1 60.00 59.35 13.48 o 13 7 1 7.82 0.50 14.57 o 15 7 1 75.98 68.40 17.70 o 17 7 1 121.40 147.38 20.84 o 19 7 1 112.09 129.01 25.47 o -16 8 1 30.29 32.04 37.70 o -14 8 1 10.91 6.49 26.14 o -12 8 1 0.50 -14.58 14.58 o -10 8 1 17.47 28.92 14.87 o -8 8 1 1.05 23.74 14.52 o -6 8 1 143.19 173.85 17.52 o -4 8 1 69.17 28.91 15.54 o -2 8 1 31.44 30.24 15.18 o 0 8 1 346.00 303.99 24.73 o 2 8 1 550.70 578.36 26.41 o 4 8 1 16.97 27.92 15.04 o 6 8 1 18.21 26.95 16.32 o 8 8 1 36.63 39.48 16.09 o 10 8 1 0.78 -0.34 16.13 o 12 8 1 65.68 67.03 19.80 o 14 8 1 12.76 29.07 20.40 o -7 9 1 69.17 95.30 21.44 o -5 9 1 20.25 31.47 20.86 o -3 9 1 10.17 3.14 19.85 o -1 9 1 21.52 24.26 20.35 o 1 9 1 60.31 34.36 21.24 o 3 9 1 0.04 -1.32 20.10 o 5 9 1 61.00 55.87 22.10 o 7 9 1 50.81 65.28 25.56 o -30 0 2 30.75 142.49 55.68 o -28 0 2 6.85 -20.84 77.00 o -26 0 2 29.24 -13.91 33.93 o -24 0 2 672.87 811.07 72.81 o -22 0 2 36.26 49.28 36.32 o -20 0 2 39.77 10.25 24.18 o -18 0 2 130.38 191.79 28.48 o -16 0 2 1441.12 1345.22 37.04 o -14 0 2 345.81 431.51 20.25 o -12 0 2 1245.98 1198.62 42.27 o -10 0 2 5255.97 5178.49 57.66 o -8 0 2 0.02 2.69 9.38 o -6 0 2 1424.73 1376.87 23.88 o -4 0 2 252497.61 226083.62 1398.22 o -2 0 2 15934.78 14805.56 100.40 o 0 0 2 4.43 8.34 3.41 o 2 0 2 1151.56 1021.44 11.23 o 4 0 2 631.86 664.49 15.33 o 6 0 2 10625.47 9875.02 77.29 o 8 0 2 3236.14 2965.58 40.23 o 10 0 2 565.56 531.70 22.22 o 12 0 2 997.18 1137.30 39.55 o 14 0 2 0.37 14.08 14.30 o 16 0 2 90.59 68.04 18.10 o 18 0 2 941.06 967.00 66.56 o 20 0 2 604.23 538.55 58.86 o 22 0 2 19.85 16.10 35.37 o 24 0 2 122.12 170.30 71.29 o 26 0 2 48.47 -15.86 32.10 o 28 0 2 6.80 48.20 47.32 o 30 0 2 128.74 142.11 59.64 o -31 1 2 17.80 19.47 34.71 o -29 1 2 17.57 9.54 31.83 o -27 1 2 247.81 339.10 42.89 o -25 1 2 82.67 109.89 32.32 o -23 1 2 289.51 351.09 34.97 o -21 1 2 936.67 943.89 44.11 o -19 1 2 241.87 218.00 25.43 o -17 1 2 1118.54 1208.94 31.31 o -15 1 2 191.05 212.98 14.13 o -13 1 2 4417.80 4760.77 49.97 o -11 1 2 425.90 437.72 13.37 o -9 1 2 664.88 674.88 14.63 o -7 1 2 2997.53 3134.92 27.15 o -5 1 2 39425.49 36468.69 200.35 o -3 1 2 34115.38 31630.53 186.08 o -1 1 2 23400.62 21637.17 105.05 o 1 1 2 13643.87 12538.92 54.29 o 3 1 2 2106.12 1970.80 16.58 o 5 1 2 426.94 437.56 9.41 o 7 1 2 1297.18 1247.61 17.54 o 9 1 2 562.36 579.36 20.20 o 11 1 2 521.00 590.11 15.19 o 13 1 2 316.61 421.63 15.80 o 15 1 2 29.39 25.60 12.95 o 17 1 2 1089.31 1094.19 36.89 o 19 1 2 2008.75 2176.48 73.24 o 21 1 2 1284.07 1268.11 51.92 o 23 1 2 119.54 140.75 28.20 o 25 1 2 85.81 92.63 28.08 o 27 1 2 27.41 34.84 29.74 o 29 1 2 0.55 -11.04 38.86 o -30 2 2 11.87 -22.88 32.03 o -28 2 2 61.89 -33.49 33.49 o -26 2 2 12.73 49.57 28.57 o -24 2 2 125.91 137.57 26.89 o -22 2 2 816.58 734.81 37.88 o -20 2 2 1202.44 1253.04 37.50 o -18 2 2 249.26 270.76 19.76 o -16 2 2 53.50 51.13 16.37 o -14 2 2 375.46 387.62 14.88 o -12 2 2 37.25 22.45 7.77 o -10 2 2 1540.28 1729.65 26.96 o -8 2 2 10304.41 10464.94 63.37 o -6 2 2 11666.02 11801.08 69.71 o -4 2 2 20712.85 20562.46 121.26 o -2 2 2 32716.10 31787.64 179.57 o 0 2 2 2557.59 2373.70 17.10 o 2 2 2 14198.32 13507.85 66.85 o 4 2 2 983.43 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