#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232433.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_2232433_Fobs loop_ _publ_author_name 'Dufour, Jeremy' 'Maji, Modhu Sudan' 'Bolte, Michael' _publ_section_title ; (9R,10R,10aR)-9-(2-Bromophenyl)-10-nitro-6-phenyl-10,10a-dihydro-9H-benzo[c]chromene-8-carbaldehyde ; _journal_coeditor_code QM2032 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2844 _journal_volume 67 _journal_year 2011 _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 90.642 _cell_angle_gamma 90.000 _cell_length_a 7.1583 _cell_length_b 13.2036 _cell_length_c 11.2510 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8230 _[local]_cod_data_source_file qm2032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mr80 in P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.99 _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 0 -16 0 81.53 74.29 9.77 o 1 -15 0 1.92 13.64 7.32 o 2 -15 0 95.36 104.34 14.55 o 3 -15 0 41.79 46.03 14.92 o 0 -14 0 121.33 122.36 13.50 o 1 -14 0 61.79 56.46 12.98 o 2 -14 0 21.43 14.41 13.91 o 3 -14 0 102.72 80.15 14.22 o 4 -14 0 138.08 126.33 14.84 o 1 -13 0 27.58 33.51 13.14 o 2 -13 0 427.85 458.54 16.28 o 3 -13 0 123.75 122.76 10.37 o 4 -13 0 119.27 135.79 16.29 o 5 -13 0 219.54 185.91 12.35 o 1 -12 0 118.47 117.80 9.59 o 2 -12 0 40.53 38.70 7.38 o 3 -12 0 298.85 281.17 13.45 o 4 -12 0 274.03 272.03 16.64 o 5 -12 0 65.65 68.51 14.48 o 1 -11 0 121.44 110.53 16.07 o 2 -11 0 281.16 285.96 9.38 o 3 -11 0 822.28 797.75 23.98 o 4 -11 0 53.59 32.49 13.20 o 5 -11 0 98.64 95.72 13.76 o 6 -11 0 59.08 35.09 14.23 o 0 -10 0 354.81 360.14 16.04 o 1 -10 0 394.16 403.40 8.08 o 2 -10 0 266.42 279.36 8.50 o 3 -10 0 748.72 735.27 28.55 o 4 -10 0 783.60 797.90 59.74 o 5 -10 0 326.92 316.75 15.83 o 6 -10 0 45.36 45.21 13.40 o 1 -9 0 483.90 474.54 9.95 o 2 -9 0 862.51 809.76 19.84 o 3 -9 0 1164.08 1179.10 18.58 o 4 -9 0 177.70 186.03 10.52 o 5 -9 0 11.04 3.22 13.06 o 6 -9 0 83.93 65.37 11.15 o 7 -9 0 120.94 87.26 14.40 o 0 -8 0 2133.19 2053.84 33.29 o 1 -8 0 1371.46 1389.40 19.48 o 2 -8 0 1094.02 1142.31 16.78 o 3 -8 0 155.33 169.09 9.76 o 4 -8 0 351.57 364.77 11.41 o 5 -8 0 184.91 170.47 11.33 o 6 -8 0 168.91 154.36 24.06 o 7 -8 0 17.91 20.51 11.49 o 1 -7 0 287.38 299.42 9.47 o 2 -7 0 299.90 308.13 9.45 o 3 -7 0 1642.00 1791.78 29.80 o 4 -7 0 305.80 279.12 10.34 o 5 -7 0 310.57 296.23 9.40 o 6 -7 0 236.86 203.86 37.39 o 7 -7 0 306.25 313.12 22.45 o 0 -6 0 2081.75 1984.46 36.27 o 1 -6 0 2218.25 2140.52 42.91 o 2 -6 0 142.00 151.34 9.21 o 3 -6 0 235.78 268.24 8.66 o 4 -6 0 745.91 735.38 21.45 o 5 -6 0 153.98 152.90 8.62 o 6 -6 0 232.24 196.84 32.16 o 7 -6 0 17.88 16.06 15.57 o 8 -6 0 12.08 14.10 12.67 o 1 -5 0 1154.63 1198.19 23.07 o 2 -5 0 962.51 962.21 27.60 o 3 -5 0 260.23 260.29 9.51 o 4 -5 0 344.59 399.95 10.83 o 5 -5 0 150.10 138.66 9.84 o 6 -5 0 264.63 271.94 16.47 o 7 -5 0 349.00 342.32 16.83 o 8 -5 0 24.72 18.12 12.49 o 0 -4 0 400.28 450.29 21.44 o 1 -4 0 68.41 66.50 8.42 o 2 -4 0 767.44 823.00 13.43 o 3 -4 0 601.95 598.81 11.66 o 4 -4 0 2061.00 2007.13 59.65 o 5 -4 0 245.32 205.99 26.44 o 6 -4 0 840.97 845.83 22.08 o 7 -4 0 149.16 144.95 16.83 o 8 -4 0 64.36 59.51 9.97 o 1 -3 0 14344.86 16348.28 377.07 o 2 -3 0 1085.85 1089.55 19.89 o 3 -3 0 2682.98 2679.94 43.65 o 4 -3 0 64.86 70.83 6.99 o 5 -3 0 159.87 154.77 13.46 o 6 -3 0 446.79 458.84 16.59 o 7 -3 0 407.75 358.35 22.39 o 8 -3 0 14.47 13.31 8.72 o 1 -2 0 900.33 884.58 19.21 o 2 -2 0 1909.42 1866.90 22.77 o 3 -2 0 504.31 532.81 17.18 o 4 -2 0 1697.47 1762.98 19.90 o 5 -2 0 1594.77 1740.96 27.51 o 6 -2 0 331.07 323.71 35.96 o 7 -2 0 148.13 141.20 9.51 o 8 -2 0 190.82 201.29 16.09 o 2 -1 0 3064.24 2774.64 153.65 o 3 -1 0 4041.33 4069.35 132.27 o 4 -1 0 1331.50 1309.84 25.39 o 5 -1 0 24.80 29.64 8.30 o 6 -1 0 625.60 622.90 14.44 o 7 -1 0 685.18 681.17 32.93 o 8 -1 0 227.45 211.87 10.54 o 2 0 0 3047.39 3077.08 32.61 o 3 0 0 217.97 231.49 19.40 o 4 0 0 1171.09 1182.89 53.18 o 5 0 0 402.95 444.36 24.09 o 6 0 0 420.66 431.83 10.73 o 7 0 0 87.16 86.69 9.01 o 8 0 0 67.97 67.66 9.59 o 2 1 0 2590.22 2364.71 28.55 o 3 1 0 4024.52 4136.10 44.49 o 4 1 0 1185.22 1187.70 16.08 o 5 1 0 17.32 19.02 7.06 o 6 1 0 750.85 805.47 13.87 o 7 1 0 801.42 819.36 53.89 o 8 1 0 222.58 206.30 15.07 o 1 2 0 1313.49 1340.12 45.26 o 2 2 0 1738.31 1701.80 36.30 o 3 2 0 379.91 409.69 10.86 o 4 2 0 2012.58 2097.72 46.49 o 5 2 0 1538.62 1645.73 30.76 o 6 2 0 331.79 339.76 9.75 o 7 2 0 148.51 148.55 17.90 o 8 2 0 193.48 200.95 10.67 o 1 3 0 14537.72 16180.32 134.23 o 2 3 0 1483.84 1505.21 19.06 o 3 3 0 2254.98 2255.01 26.69 o 4 3 0 55.09 69.36 7.53 o 5 3 0 174.99 165.65 9.61 o 6 3 0 602.78 621.15 12.72 o 7 3 0 459.89 505.08 12.13 o 8 3 0 0.47 6.58 7.53 o 0 4 0 498.14 559.16 23.04 o 1 4 0 223.83 206.65 12.89 o 2 4 0 741.39 801.62 14.51 o 3 4 0 479.59 478.33 11.70 o 4 4 0 2108.19 2178.40 93.29 o 5 4 0 248.20 248.61 13.92 o 6 4 0 956.51 962.78 52.77 o 7 4 0 142.20 153.87 10.13 o 8 4 0 88.49 90.44 9.62 o 1 5 0 1445.18 1504.25 54.41 o 2 5 0 1120.92 1186.30 22.17 o 3 5 0 259.12 272.78 10.28 o 4 5 0 442.55 520.37 11.74 o 5 5 0 116.86 115.38 7.76 o 6 5 0 367.73 381.04 17.46 o 7 5 0 282.01 303.03 10.99 o 8 5 0 10.74 7.00 9.41 o 0 6 0 2326.71 2297.60 38.52 o 1 6 0 2272.11 2259.50 61.93 o 2 6 0 106.38 113.31 12.70 o 3 6 0 295.96 310.06 12.04 o 4 6 0 624.68 634.98 17.19 o 5 6 0 313.96 317.67 10.29 o 6 6 0 232.43 232.27 9.96 o 7 6 0 12.05 10.35 9.23 o 8 6 0 30.19 18.57 8.44 o 1 7 0 236.82 247.39 12.31 o 2 7 0 242.50 243.65 11.36 o 3 7 0 1498.51 1701.13 23.88 o 4 7 0 392.28 379.98 15.20 o 5 7 0 285.44 299.78 11.03 o 6 7 0 281.30 265.49 13.73 o 7 7 0 284.84 274.59 14.17 o 0 8 0 2394.58 2438.34 34.65 o 1 8 0 1172.90 1192.43 62.50 o 2 8 0 1123.68 1156.09 19.90 o 3 8 0 153.53 162.42 10.48 o 4 8 0 235.63 265.07 15.27 o 5 8 0 251.54 266.65 11.56 o 6 8 0 164.35 199.16 13.88 o 7 8 0 18.41 11.45 8.68 o 1 9 0 469.52 472.70 38.20 o 2 9 0 769.45 792.10 18.45 o 3 9 0 1088.77 1113.60 20.83 o 4 9 0 125.83 144.25 14.63 o 5 9 0 16.13 29.83 8.57 o 6 9 0 100.34 96.76 10.53 o 7 9 0 106.15 106.22 12.97 o 0 10 0 234.98 225.07 14.63 o 1 10 0 380.86 408.25 23.53 o 2 10 0 268.50 324.11 15.93 o 3 10 0 667.90 669.36 15.36 o 4 10 0 634.04 615.41 14.56 o 5 10 0 388.28 392.79 12.44 o 6 10 0 41.72 34.02 9.30 o 1 11 0 100.19 100.48 11.24 o 2 11 0 255.52 248.15 15.20 o 3 11 0 814.88 853.98 18.55 o 4 11 0 36.96 22.57 13.15 o 5 11 0 112.02 123.85 11.11 o 6 11 0 50.20 51.09 13.33 o 0 12 0 66.21 75.77 12.33 o 1 12 0 125.96 128.39 11.61 o 2 12 0 31.22 29.79 12.59 o 3 12 0 298.23 273.39 11.67 o 4 12 0 268.68 263.37 15.44 o 5 12 0 74.84 79.23 14.68 o 1 13 0 11.93 21.08 12.45 o 2 13 0 458.39 441.89 13.95 o 3 13 0 123.52 113.18 13.03 o 4 13 0 148.72 132.17 10.72 o 5 13 0 201.26 195.05 14.55 o 0 14 0 93.49 81.98 15.15 o 1 14 0 87.76 78.73 14.17 o 2 14 0 25.97 21.51 9.46 o 3 14 0 126.53 95.78 13.18 o 4 14 0 157.68 119.48 14.19 o 1 15 0 7.10 1.87 9.56 o 2 15 0 121.08 99.61 10.54 o 3 15 0 59.12 56.92 13.14 o 0 16 0 67.28 54.15 17.33 o -3 -15 1 69.99 67.39 13.91 o -2 -15 1 3.38 12.33 13.27 o -1 -15 1 32.16 35.63 12.52 o 0 -15 1 99.19 91.01 7.13 o 1 -15 1 29.64 26.02 5.68 o 2 -15 1 86.40 71.45 6.21 o -4 -14 1 21.04 12.85 13.77 o -3 -14 1 69.94 87.61 14.97 o -2 -14 1 39.51 36.41 9.58 o -1 -14 1 39.47 46.30 12.66 o 0 -14 1 10.15 7.25 9.07 o 1 -14 1 35.97 33.50 6.42 o 2 -14 1 202.70 200.95 9.17 o 3 -14 1 108.17 105.43 13.25 o 4 -14 1 254.50 235.34 15.78 o -5 -13 1 56.20 44.96 14.37 o -4 -13 1 41.52 37.38 14.15 o -3 -13 1 11.63 17.40 13.76 o -2 -13 1 189.52 195.84 10.82 o -1 -13 1 180.83 192.45 11.09 o 0 -13 1 316.98 310.27 9.95 o 1 -13 1 65.88 83.23 7.67 o 2 -13 1 22.26 23.84 7.34 o 3 -13 1 122.80 115.62 8.25 o 4 -13 1 21.07 17.07 9.49 o 5 -13 1 75.59 66.28 14.49 o -5 -12 1 25.53 8.24 13.95 o -4 -12 1 171.46 157.42 15.79 o -3 -12 1 41.44 50.24 13.31 o -2 -12 1 232.20 226.74 11.53 o -1 -12 1 210.05 213.43 9.98 o 0 -12 1 87.81 95.07 7.40 o 1 -12 1 74.25 74.29 7.71 o 2 -12 1 195.49 191.11 12.80 o 3 -12 1 22.49 16.41 9.09 o 4 -12 1 36.66 35.73 8.01 o 5 -12 1 38.36 23.13 10.38 o -6 -11 1 110.13 88.39 14.32 o -5 -11 1 139.62 120.89 15.74 o -4 -11 1 37.83 56.39 14.35 o -3 -11 1 100.25 124.35 15.09 o -2 -11 1 345.57 360.34 12.61 o -1 -11 1 408.70 428.96 11.56 o 0 -11 1 153.47 158.26 9.42 o 1 -11 1 568.67 588.64 18.52 o 2 -11 1 141.20 145.09 10.00 o 3 -11 1 4.64 13.85 7.51 o 4 -11 1 23.15 20.20 7.80 o 5 -11 1 164.02 159.52 18.25 o 6 -11 1 65.89 47.16 14.36 o -6 -10 1 207.62 177.18 15.02 o -5 -10 1 32.33 27.65 9.97 o -4 -10 1 261.96 262.99 16.28 o -3 -10 1 473.78 506.80 16.85 o -2 -10 1 337.05 372.85 12.49 o -1 -10 1 328.49 364.72 11.63 o 0 -10 1 57.44 61.90 9.03 o 1 -10 1 354.58 330.21 15.63 o 2 -10 1 157.30 166.44 11.30 o 3 -10 1 575.28 600.13 12.69 o 4 -10 1 18.29 28.22 9.67 o 5 -10 1 28.86 39.76 7.63 o 6 -10 1 70.31 59.00 14.01 o -7 -9 1 93.81 62.40 14.42 o -6 -9 1 133.92 117.60 11.36 o -5 -9 1 224.14 183.48 11.21 o -4 -9 1 707.00 668.98 18.53 o -3 -9 1 215.97 209.72 12.94 o -2 -9 1 195.68 199.79 9.29 o -1 -9 1 588.98 637.18 12.02 o 0 -9 1 457.02 492.56 16.29 o 1 -9 1 243.11 248.16 11.77 o 2 -9 1 38.44 36.40 9.04 o 3 -9 1 340.28 351.60 14.73 o 4 -9 1 193.92 201.34 9.30 o 5 -9 1 316.58 325.11 10.23 o 6 -9 1 29.22 30.06 9.66 o 7 -9 1 48.31 22.14 13.35 o -7 -8 1 323.06 247.55 51.49 o -6 -8 1 292.00 264.39 31.05 o -5 -8 1 264.03 252.31 12.74 o -4 -8 1 552.40 583.60 14.83 o -3 -8 1 172.21 177.46 9.63 o -2 -8 1 900.44 924.74 46.36 o -1 -8 1 62.77 45.94 7.42 o 0 -8 1 124.86 144.97 13.67 o 1 -8 1 572.00 594.71 17.40 o 2 -8 1 827.38 902.56 14.01 o 3 -8 1 1051.37 1140.61 15.41 o 4 -8 1 23.01 24.67 9.44 o 5 -8 1 187.37 194.17 8.66 o 6 -8 1 221.14 182.40 33.17 o 7 -8 1 208.22 127.51 14.67 o -7 -7 1 126.26 134.66 13.67 o -6 -7 1 168.58 164.04 19.20 o -5 -7 1 1323.93 1273.74 96.73 o -4 -7 1 281.76 257.28 12.37 o -3 -7 1 1017.21 1127.43 30.45 o -2 -7 1 37.18 43.07 7.13 o -1 -7 1 208.38 219.54 10.46 o 0 -7 1 1499.79 1653.38 29.42 o 1 -7 1 807.86 896.51 20.30 o 2 -7 1 321.84 337.33 11.13 o 3 -7 1 291.43 267.35 8.30 o 4 -7 1 1352.75 1343.31 50.60 o 5 -7 1 799.54 751.26 63.40 o 6 -7 1 115.19 110.79 11.95 o 7 -7 1 23.95 15.12 16.27 o -8 -6 1 157.35 135.48 14.70 o -7 -6 1 50.48 54.64 15.56 o -6 -6 1 279.33 251.15 40.50 o -5 -6 1 676.86 692.05 47.36 o -4 -6 1 426.04 444.91 11.81 o -3 -6 1 1115.01 1151.93 22.36 o -2 -6 1 4012.55 4317.64 79.84 o -1 -6 1 1245.83 1170.15 15.77 o 0 -6 1 30.50 29.75 13.14 o 1 -6 1 178.39 180.27 14.59 o 2 -6 1 4403.45 4833.99 85.88 o 3 -6 1 1136.28 1176.44 14.53 o 4 -6 1 502.60 503.77 13.82 o 5 -6 1 216.78 210.21 17.49 o 6 -6 1 456.95 439.06 42.89 o 7 -6 1 317.28 336.87 17.73 o 8 -6 1 65.56 69.39 16.00 o -8 -5 1 160.44 137.21 14.53 o -7 -5 1 27.11 25.19 12.22 o -6 -5 1 206.04 228.29 15.39 o -5 -5 1 1304.11 1245.08 44.69 o -4 -5 1 340.63 332.48 11.14 o -3 -5 1 485.26 498.67 14.94 o -2 -5 1 558.89 521.07 22.51 o -1 -5 1 2959.21 2898.63 119.64 o 0 -5 1 3717.68 3861.68 50.95 o 1 -5 1 2325.54 2435.78 34.53 o 2 -5 1 1533.01 1602.01 55.26 o 3 -5 1 672.32 708.05 11.96 o 4 -5 1 710.35 689.34 28.42 o 5 -5 1 2073.07 2036.60 164.41 o 6 -5 1 252.61 270.14 10.93 o 7 -5 1 2.27 6.55 12.11 o 8 -5 1 70.52 75.60 15.92 o -8 -4 1 365.93 302.53 11.50 o -7 -4 1 126.53 139.42 13.78 o -6 -4 1 529.64 535.96 17.65 o -5 -4 1 58.38 66.04 11.96 o -4 -4 1 472.15 474.11 15.74 o -3 -4 1 505.08 502.47 16.20 o -2 -4 1 2964.48 2949.78 38.61 o -1 -4 1 2272.82 2420.08 79.99 o 0 -4 1 1387.80 1291.17 19.19 o 1 -4 1 2140.30 2117.12 33.42 o 2 -4 1 6619.63 6973.43 171.24 o 3 -4 1 2610.89 2717.30 60.85 o 4 -4 1 1145.92 1168.10 52.17 o 5 -4 1 849.81 836.33 65.17 o 6 -4 1 545.77 551.11 18.54 o 7 -4 1 667.23 653.35 20.00 o 8 -4 1 146.69 125.61 10.08 o -8 -3 1 70.44 67.57 9.18 o -7 -3 1 68.78 66.21 9.96 o -6 -3 1 7.53 10.70 10.74 o -5 -3 1 1170.18 1203.79 24.40 o -4 -3 1 573.92 566.21 39.44 o -3 -3 1 839.41 848.18 21.40 o -2 -3 1 2068.17 1997.18 32.72 o -1 -3 1 10745.70 11196.42 100.84 o 0 -3 1 3023.79 2977.65 32.89 o 1 -3 1 16125.51 18173.36 144.28 o 2 -3 1 873.43 976.70 15.34 o 3 -3 1 555.30 552.07 11.10 o 4 -3 1 1143.52 1161.19 57.88 o 5 -3 1 1147.81 1200.34 15.84 o 6 -3 1 54.96 58.53 9.23 o 7 -3 1 19.32 14.44 8.72 o 8 -3 1 56.87 52.01 10.02 o -8 -2 1 331.01 331.68 11.16 o -7 -2 1 623.05 625.89 18.37 o -6 -2 1 349.81 314.43 41.37 o -5 -2 1 87.64 85.55 11.88 o -4 -2 1 202.42 190.62 10.87 o -3 -2 1 1646.95 1530.71 64.80 o -2 -2 1 813.05 797.44 22.75 o -1 -2 1 1973.75 1833.86 36.04 o 0 -2 1 251.35 236.69 12.27 o 1 -2 1 1063.98 997.23 25.85 o 2 -2 1 4016.00 4048.91 77.05 o 3 -2 1 3323.21 3268.86 124.00 o 4 -2 1 511.14 551.05 13.28 o 5 -2 1 131.81 130.06 9.76 o 6 -2 1 1278.73 1232.36 82.54 o 7 -2 1 55.84 62.30 9.24 o 8 -2 1 334.34 315.34 11.72 o -8 -1 1 61.66 47.90 9.29 o -7 -1 1 79.61 70.36 9.02 o -6 -1 1 315.48 281.61 20.04 o -5 -1 1 691.69 641.99 80.55 o -4 -1 1 2004.59 1880.95 29.34 o -3 -1 1 256.37 221.10 14.84 o -2 -1 1 1088.85 841.95 26.65 o -1 -1 1 532.53 430.21 21.64 o 1 -1 1 3738.11 3603.59 39.67 o 2 -1 1 595.37 499.94 29.59 o 3 -1 1 680.07 731.99 14.11 o 4 -1 1 2475.39 2874.33 41.31 o 5 -1 1 430.82 406.68 14.01 o 6 -1 1 85.66 82.37 10.04 o 7 -1 1 98.84 107.48 9.57 o 8 -1 1 1.27 3.86 8.92 o -8 0 1 418.27 401.72 18.47 o -7 0 1 280.63 274.31 10.36 o -6 0 1 454.49 470.15 24.98 o -5 0 1 88.75 82.00 8.85 o -4 0 1 15.40 13.59 8.45 o -3 0 1 1959.53 1775.59 123.58 o 2 0 1 829.28 841.06 56.49 o 3 0 1 14.86 17.13 7.70 o 4 0 1 363.15 415.64 9.93 o 5 0 1 366.83 359.43 9.25 o 6 0 1 292.82 286.70 11.54 o 7 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