#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013874.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_2013874_Fobs loop_ _publ_author_name 'Low, John N.' 'Cobo, Justo' 'Cisneros, Carlos' 'Quiroga, Jairo' 'Glidewell, Christopher' _publ_section_title ; Racemic 5-(4-chlorophenyl)-2-methoxyindeno[1',2':2,3]pyrido[5,6-d]pyrimidine-4,6(3H,5H)-dione--dimethylformamide (1/1) and (5RS,5aSR,10bSR)-10b-hydroxy-2-methoxy-5-(4-methoxyphenyl)-5a,10b-dihydroindeno[1',2':2,3]pyrido[5,6-d]pyrimidine-4,6(3H,5H)-dione--dimethylformamide (1/1): chains of rings generated by N---H···O and C---H···\p(arene) hydrogen bonds ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o186 _journal_page_last o190 _journal_volume 60 _journal_year 2004 _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 108.523 _cell_angle_gamma 90.000 _cell_length_a 10.6850 _cell_length_b 17.6182 _cell_length_c 12.3774 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8192 _[local]_cod_data_source_file sk1698Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 666' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.47 _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 15491.63 16151.58 1057.93 o 3 0 0 4343.44 4266.92 268.00 o 4 0 0 146.56 176.84 47.61 o 5 0 0 272.79 340.24 47.63 o 6 0 0 215.89 319.67 68.01 o 7 0 0 99.63 74.77 47.58 o 8 0 0 966.30 879.46 122.72 o 9 0 0 652.26 551.50 95.32 o 10 0 0 3.41 0.00 54.36 o 11 0 0 0.91 40.77 47.56 o 12 0 0 1.19 -27.18 67.95 o 2 1 0 24.13 27.19 20.39 o 3 1 0 1341.12 1225.11 99.67 o 4 1 0 1397.42 1416.69 78.86 o 5 1 0 359.27 497.20 42.53 o 6 1 0 233.39 238.07 40.17 o 7 1 0 764.25 778.51 68.76 o 8 1 0 3.78 3.14 30.95 o 9 1 0 398.40 334.74 112.25 o 10 1 0 87.08 48.33 42.46 o 11 1 0 84.32 142.72 61.17 o 12 1 0 129.86 173.32 52.87 o 1 2 0 168.43 107.01 173.78 o 2 2 0 866.98 806.72 38.82 o 3 2 0 54.23 95.17 28.84 o 4 2 0 3165.94 2949.31 128.25 o 5 2 0 2006.92 1919.90 147.62 o 6 2 0 692.47 773.51 54.02 o 7 2 0 1888.55 2204.04 119.66 o 8 2 0 302.02 369.42 61.97 o 9 2 0 529.68 503.64 62.01 o 10 2 0 22.39 21.46 57.76 o 11 2 0 23.67 66.72 61.16 o 12 2 0 0.82 6.79 57.66 o 1 3 0 2.02 40.77 33.63 o 2 3 0 152.90 185.47 61.25 o 3 3 0 4815.54 4590.34 207.78 o 4 3 0 1696.51 1601.53 75.87 o 5 3 0 1888.69 2127.93 171.50 o 6 3 0 28.09 72.03 40.77 o 7 3 0 28.43 39.41 33.93 o 8 3 0 145.16 146.16 37.56 o 9 3 0 314.65 311.50 54.41 o 10 3 0 472.31 437.90 53.93 o 11 3 0 16.66 82.16 64.55 o 12 3 0 16.93 109.15 107.99 o 0 4 0 21614.77 22776.43 1458.29 o 1 4 0 643.81 654.42 57.45 o 2 4 0 10551.71 9991.83 571.83 o 3 4 0 2831.02 2518.51 99.65 o 4 4 0 242.49 319.29 24.34 o 5 4 0 664.87 704.49 40.26 o 6 4 0 364.14 381.10 33.97 o 7 4 0 4.25 33.97 30.95 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296.17 108.79 o 8 7 0 80.56 37.76 42.46 o 9 7 0 431.89 487.95 85.04 o 10 7 0 45.42 78.87 108.73 o 11 7 0 39.25 90.28 101.93 o 0 8 0 691.99 836.53 122.80 o 1 8 0 3071.40 3048.57 172.83 o 2 8 0 6.37 89.77 43.96 o 3 8 0 2248.44 2204.10 109.22 o 4 8 0 2013.20 2324.39 129.36 o 5 8 0 89.56 131.36 40.14 o 6 8 0 63.12 129.13 49.69 o 7 8 0 18.29 43.79 40.13 o 8 8 0 455.28 477.53 319.80 o 9 8 0 276.25 244.54 66.90 o 10 8 0 71.88 187.47 88.30 o 11 8 0 30.54 31.71 82.94 o 1 9 0 858.51 943.81 119.43 o 2 9 0 801.89 877.84 70.44 o 3 9 0 1.36 13.07 28.81 o 4 9 0 2434.97 2592.91 151.41 o 5 9 0 339.11 433.68 57.83 o 6 9 0 92.08 61.47 47.98 o 7 9 0 183.73 190.37 48.65 o 8 9 0 798.58 805.86 101.52 o 9 9 0 385.87 391.36 88.02 o 10 9 0 356.76 131.88 102.98 o 11 9 0 0.00 -85.11 180.06 o 0 10 0 4.08 -31.83 67.95 o 1 10 0 216.32 247.67 39.01 o 2 10 0 31.16 49.97 35.80 o 3 10 0 249.65 189.53 34.01 o 4 10 0 141.68 184.81 74.78 o 5 10 0 8.25 23.98 35.79 o 6 10 0 3.40 37.22 43.58 o 7 10 0 0.32 -9.06 31.71 o 8 10 0 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4.80 2.72 33.92 o 3 14 0 65.02 11.89 40.78 o 4 14 0 117.97 93.29 24.85 o 5 14 0 354.13 440.76 62.79 o 6 14 0 333.62 503.08 62.37 o 7 14 0 122.26 151.18 62.33 o 8 14 0 5.33 111.20 125.71 o 9 14 0 186.36 52.77 139.36 o 1 15 0 6.82 13.59 52.85 o 2 15 0 56.86 21.75 33.93 o 3 15 0 193.48 148.60 48.95 o 4 15 0 43.44 40.77 24.31 o 5 15 0 11.14 73.81 50.80 o 6 15 0 140.30 148.48 56.97 o 7 15 0 9.53 -40.77 49.19 o 8 15 0 136.72 191.43 109.10 o 0 16 0 2245.18 2073.19 265.19 o 1 16 0 71.25 137.49 57.63 o 2 16 0 178.90 204.80 52.47 o 3 16 0 9.46 55.72 57.76 o 4 16 0 17.42 24.71 23.60 o 5 16 0 134.72 290.39 66.88 o 6 16 0 382.12 349.22 74.11 o 7 16 0 237.11 92.71 163.17 o 8 16 0 22.91 -33.14 129.45 o 1 17 0 256.24 155.93 85.00 o 2 17 0 23.02 125.58 59.92 o 3 17 0 256.48 273.53 65.28 o 4 17 0 2.60 21.89 31.71 o 5 17 0 3.39 48.61 146.09 o 6 17 0 0.01 89.84 80.26 o 7 17 0 21.63 -38.33 89.25 o 0 18 0 415.14 434.17 139.45 o 1 18 0 368.63 292.13 69.61 o 2 18 0 19.05 139.30 52.85 o 3 18 0 12.46 27.18 48.92 o 4 18 0 2.71 8.07 30.93 o 5 18 0 313.77 201.35 75.40 o 6 18 0 1.17 44.63 81.46 o 1 19 0 12.76 19.25 55.29 o 2 19 0 162.29 306.00 76.62 o 3 19 0 301.30 347.50 122.40 o 4 19 0 65.17 89.71 122.33 o 5 19 0 45.18 -2.00 108.73 o 0 20 0 56.57 21.75 113.09 o 1 20 0 21.22 -41.01 66.76 o 2 20 0 25.73 -67.95 81.54 o 3 20 0 16.39 33.98 115.52 o 4 20 0 55.94 108.47 114.21 o 1 21 0 631.54 585.25 108.88 o 2 21 0 32.30 20.39 122.32 o -12 1 1 29.47 98.53 57.06 o -11 1 1 11.00 10.19 48.05 o -10 1 1 16.97 -33.98 38.44 o -9 1 1 97.03 84.36 40.64 o -8 1 1 0.06 47.56 27.65 o -7 1 1 5.28 44.17 28.83 o -6 1 1 112.48 78.00 61.19 o -5 1 1 1333.40 1423.95 160.86 o -4 1 1 6658.05 6694.54 340.91 o -3 1 1 5724.24 5492.99 243.08 o -2 1 1 4880.70 4398.36 205.75 o 2 1 1 17299.96 17211.11 595.14 o 3 1 1 8380.55 8724.00 357.70 o 4 1 1 1957.15 1761.90 127.20 o 5 1 1 5028.91 5078.93 174.78 o 6 1 1 27.96 75.55 40.63 o 7 1 1 0.17 23.30 32.62 o 8 1 1 94.43 47.13 35.81 o 9 1 1 33.77 73.39 35.80 o 10 1 1 68.64 26.73 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