#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201447.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_2201447_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Woolhouse, Anthony D.' _publ_section_title ; endo-4-Phenyl-7-n-propyl-2-oxa-6-thia-3-azabicyclo[3.2.0^1,4^]hept-3-ene 6,6-dioxide ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1043 _journal_page_last o1044 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.650 _cell_angle_beta 89.670 _cell_angle_gamma 76.580 _cell_length_a 5.2820 _cell_length_b 11.2410 _cell_length_c 22.5880 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.9287 _cod_data_source_file cv6134Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\A31A in P -1 Rigid Phenyl Groups' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.01 _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' 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 1 0 0 108.82 101.92 10.07 o 2 0 0 83.71 58.96 11.00 o 3 0 0 2.92 26.25 11.52 o 4 0 0 496.09 482.49 25.37 o 5 0 0 9.00 6.21 15.63 o -5 1 0 5.86 -5.32 19.72 o -4 1 0 15.50 3.22 17.34 o -3 1 0 46.23 49.64 13.29 o -2 1 0 21.56 31.28 10.68 o -1 1 0 1140.93 1049.88 19.47 o 1 1 0 352.32 308.07 12.28 o 2 1 0 1639.45 1696.08 27.85 o 3 1 0 1.25 6.36 10.86 o 4 1 0 414.73 427.90 25.03 o 5 1 0 105.74 89.93 19.61 o -5 2 0 3.33 6.70 15.44 o -4 2 0 788.40 804.49 32.18 o -3 2 0 271.51 233.89 19.36 o -2 2 0 378.11 365.79 16.95 o -1 2 0 2467.06 2369.80 27.96 o 0 2 0 12641.44 12238.36 185.56 o 1 2 0 41.23 53.82 10.94 o 2 2 0 76.82 48.87 11.46 o 3 2 0 64.11 56.25 12.84 o 4 2 0 32.72 1.49 16.34 o 5 2 0 40.52 -24.28 24.28 o -5 3 0 142.45 142.26 22.70 o -4 3 0 1037.02 1124.80 38.26 o -3 3 0 0.03 -10.85 14.14 o -2 3 0 105.12 102.80 13.40 o -1 3 0 1171.00 1244.08 23.79 o 0 3 0 530.83 487.51 11.77 o 1 3 0 0.49 44.09 12.78 o 2 3 0 233.66 171.58 14.08 o 3 3 0 314.85 319.71 21.12 o 4 3 0 882.60 877.75 31.26 o 5 3 0 11.34 -18.73 18.73 o -4 4 0 294.75 271.77 24.93 o -3 4 0 101.94 85.21 19.63 o -2 4 0 25.55 48.43 12.32 o -1 4 0 800.30 777.59 22.39 o 0 4 0 463.37 476.32 11.74 o 1 4 0 3384.02 3349.52 37.78 o 2 4 0 6.34 8.61 13.00 o 3 4 0 27.19 4.06 15.57 o 4 4 0 3.30 3.87 14.75 o 5 4 0 8.93 -17.84 17.84 o -4 5 0 274.18 289.01 25.46 o -3 5 0 245.43 295.76 22.67 o -2 5 0 872.31 820.29 27.60 o -1 5 0 90.89 92.43 14.81 o 0 5 0 1208.95 1206.98 18.60 o 1 5 0 382.03 446.12 20.10 o 2 5 0 77.42 111.63 15.35 o 3 5 0 199.19 205.65 18.82 o 4 5 0 5.53 -9.60 14.94 o 5 5 0 8.95 -2.07 18.44 o -4 6 0 345.35 393.66 28.18 o -3 6 0 0.46 15.57 16.59 o -2 6 0 643.75 621.08 27.07 o -1 6 0 540.44 487.21 21.87 o 0 6 0 129.89 104.46 10.05 o 1 6 0 407.29 368.25 18.65 o 2 6 0 85.80 74.10 14.35 o 3 6 0 502.68 429.07 24.14 o 4 6 0 984.45 903.04 34.06 o 5 6 0 306.05 291.80 26.27 o -3 7 0 197.16 223.46 21.92 o -2 7 0 47.05 47.09 17.23 o -1 7 0 639.50 625.63 27.35 o 0 7 0 1.75 19.32 14.34 o 1 7 0 41.63 39.20 14.31 o 2 7 0 49.46 73.25 15.02 o 3 7 0 200.62 192.33 21.74 o 4 7 0 6.59 -22.64 22.64 o 5 7 0 5.48 -19.14 20.67 o -3 8 0 576.02 567.13 33.00 o -1 8 0 74.43 80.59 17.04 o 0 8 0 1671.57 1742.83 58.34 o 2 8 0 11.42 16.13 15.61 o 3 8 0 1786.35 1753.22 45.03 o 4 8 0 189.58 242.96 23.95 o -1 9 0 422.22 355.30 27.50 o 0 9 0 130.61 137.99 13.80 o 1 9 0 9.73 61.75 17.19 o 2 9 0 75.59 66.59 17.10 o 3 9 0 97.08 147.73 22.44 o 4 9 0 162.79 191.25 21.83 o -1 10 0 0.17 -5.23 17.41 o 0 10 0 7.21 -1.83 13.10 o 1 10 0 10.20 62.25 18.08 o 2 10 0 108.43 92.18 18.91 o 3 10 0 727.04 728.32 36.72 o 4 10 0 146.57 147.08 24.27 o 0 11 0 347.11 357.52 22.18 o 1 11 0 95.15 136.07 22.59 o 2 11 0 254.36 238.47 25.15 o 3 11 0 90.49 144.37 21.60 o -3 -11 1 1.96 19.53 16.37 o -2 -11 1 59.38 61.88 19.67 o -1 -11 1 75.15 34.18 21.62 o 0 -11 1 38.55 24.42 14.06 o -4 -10 1 390.64 402.57 31.35 o -3 -10 1 433.67 366.27 33.29 o -2 -10 1 58.19 33.34 16.95 o 0 -10 1 864.03 944.84 54.98 o 1 -10 1 60.73 52.97 19.65 o -4 -9 1 395.28 365.94 30.92 o -3 -9 1 532.55 567.54 30.58 o -2 -9 1 315.82 308.05 23.55 o 0 -9 1 126.57 129.23 13.84 o 1 -9 1 267.49 285.89 23.88 o -4 -8 1 458.09 427.36 29.36 o -3 -8 1 197.41 173.30 27.23 o -2 -8 1 69.45 86.95 16.13 o 0 -8 1 28.16 5.09 12.63 o 1 -8 1 3.54 3.27 16.93 o 3 -8 1 397.92 410.97 28.60 o -5 -7 1 440.48 466.28 31.73 o -4 -7 1 717.11 684.15 32.73 o -3 -7 1 380.25 428.47 25.57 o -2 -7 1 46.62 27.39 14.72 o -1 -7 1 58.26 24.54 14.23 o 0 -7 1 945.14 970.51 20.25 o 1 -7 1 1020.46 926.64 31.00 o 2 -7 1 3.22 -1.67 14.86 o 3 -7 1 24.92 11.29 17.73 o -5 -6 1 18.82 -2.16 20.97 o -4 -6 1 291.10 281.13 27.35 o -3 -6 1 3.12 6.86 16.87 o -2 -6 1 53.24 62.15 14.18 o -1 -6 1 14.55 11.94 13.67 o 0 -6 1 263.99 236.21 35.37 o 1 -6 1 286.08 267.85 19.33 o 2 -6 1 763.98 738.17 26.86 o 3 -6 1 92.75 62.91 18.59 o 4 -6 1 18.39 -6.94 21.27 o -5 -5 1 97.01 44.84 21.23 o -4 -5 1 2.16 -14.51 16.17 o -3 -5 1 5.78 17.62 13.75 o -2 -5 1 942.46 921.76 25.55 o -1 -5 1 2.72 22.44 13.80 o 0 -5 1 3473.92 3804.46 30.83 o 1 -5 1 256.61 302.41 17.00 o 2 -5 1 2.66 15.53 14.25 o 3 -5 1 674.69 661.27 28.93 o 4 -5 1 3.43 -4.26 18.16 o -5 -4 1 64.38 51.80 19.50 o -4 -4 1 91.11 95.57 18.50 o -3 -4 1 724.91 667.44 24.48 o -2 -4 1 2566.18 2487.00 36.95 o -1 -4 1 1545.20 1520.68 26.79 o 0 -4 1 38.62 30.29 8.12 o 1 -4 1 1234.86 1121.15 25.96 o 2 -4 1 196.51 208.67 16.18 o 3 -4 1 1093.65 1139.64 34.78 o 4 -4 1 30.66 -15.74 19.05 o -5 -3 1 12.59 26.05 19.37 o -4 -3 1 6.38 40.02 15.35 o -3 -3 1 1193.58 1162.81 29.56 o -2 -3 1 335.50 307.03 15.72 o -1 -3 1 767.90 878.66 19.73 o 0 -3 1 9.67 8.66 12.14 o 1 -3 1 146.20 181.01 13.87 o 2 -3 1 341.99 339.46 17.97 o 3 -3 1 18.93 21.27 13.97 o 4 -3 1 44.68 28.36 19.54 o -5 -2 1 788.76 788.31 38.08 o -4 -2 1 99.58 82.14 17.38 o -3 -2 1 227.04 225.92 15.34 o -2 -2 1 6.87 42.38 11.05 o -1 -2 1 744.60 935.63 18.12 o 0 -2 1 1237.21 1253.48 12.60 o 1 -2 1 7.30 56.86 10.94 o 2 -2 1 909.89 946.76 23.86 o 3 -2 1 465.23 467.08 22.87 o 4 -2 1 7.63 -5.99 16.46 o 5 -2 1 105.32 119.89 22.11 o -5 -1 1 1.20 8.09 16.86 o -4 -1 1 157.91 142.11 19.97 o -3 -1 1 170.33 117.58 14.80 o -2 -1 1 52.19 57.67 11.85 o -1 -1 1 7930.34 7468.51 39.81 o 0 -1 1 991.26 1049.72 8.25 o 1 -1 1 12887.12 12465.38 56.64 o 2 -1 1 7.67 26.33 10.64 o 3 -1 1 347.20 374.74 18.73 o 4 -1 1 2.59 -15.35 16.78 o 5 -1 1 358.63 407.90 26.42 o -5 0 1 16.25 13.45 17.21 o -4 0 1 0.58 -16.24 16.24 o -3 0 1 340.89 437.40 20.08 o -2 0 1 1463.99 1385.19 26.08 o -1 0 1 749.80 707.93 15.11 o 2 0 1 995.26 952.67 21.94 o 3 0 1 365.13 432.03 19.67 o 4 0 1 0.70 13.95 17.69 o 5 0 1 17.24 45.71 17.13 o -5 1 1 485.95 471.36 30.71 o -4 1 1 198.14 200.60 20.19 o -3 1 1 47.73 106.56 14.51 o -2 1 1 0.80 -2.66 10.12 o -1 1 1 21611.00 21367.13 76.16 o 1 1 1 6359.31 6081.80 35.55 o 2 1 1 249.14 253.28 13.80 o 3 1 1 339.89 252.72 15.66 o 4 1 1 179.71 144.73 21.76 o 5 1 1 120.48 138.85 23.39 o -5 2 1 14.85 24.45 17.56 o -4 2 1 38.22 2.55 19.63 o -3 2 1 1294.42 1320.66 33.29 o -2 2 1 4.29 6.83 11.42 o -1 2 1 119.32 303.66 15.10 o 0 2 1 408.24 397.56 12.45 o 1 2 1 2937.01 3145.80 29.11 o 2 2 1 1.69 15.48 10.94 o 3 2 1 43.80 53.68 11.33 o 4 2 1 304.51 336.01 22.99 o 5 2 1 727.76 774.42 34.06 o -5 3 1 9.73 -1.17 18.99 o -4 3 1 1.28 8.15 19.11 o -3 3 1 250.90 289.14 20.55 o -2 3 1 240.18 239.66 16.42 o -1 3 1 756.99 850.19 20.98 o 0 3 1 0.13 6.43 12.93 o 1 3 1 5293.25 5151.96 41.10 o 2 3 1 43.72 33.14 11.29 o 3 3 1 3749.57 3655.47 49.03 o 4 3 1 7.78 10.53 15.98 o 5 3 1 360.48 310.08 29.56 o -4 4 1 26.22 34.03 17.47 o -3 4 1 1764.94 1827.65 41.14 o -2 4 1 30.93 44.71 11.98 o -1 4 1 1098.86 1034.10 24.79 o 0 4 1 666.67 756.93 17.76 o 1 4 1 3293.53 3290.49 36.91 o 2 4 1 208.95 168.03 14.78 o 3 4 1 2048.70 1886.97 38.01 o 4 4 1 15.99 27.78 16.15 o 5 4 1 65.42 86.98 18.92 o -4 5 1 12.30 4.20 17.60 o -3 5 1 679.87 720.34 29.57 o -2 5 1 1.77 5.06 13.62 o -1 5 1 79.26 80.30 13.70 o 0 5 1 1000.40 1069.88 17.67 o 1 5 1 3129.04 3143.05 40.40 o 2 5 1 192.04 169.01 16.70 o 3 5 1 27.84 68.78 14.98 o 4 5 1 42.76 33.55 16.71 o 5 5 1 217.37 204.19 23.10 o -4 6 1 3.30 -17.97 17.97 o -3 6 1 154.93 184.54 19.89 o -2 6 1 122.48 104.55 18.27 o -1 6 1 304.62 245.00 18.04 o 0 6 1 16.32 15.72 8.97 o 1 6 1 20.26 36.71 14.42 o 2 6 1 51.39 59.49 12.32 o 3 6 1 90.86 106.64 17.75 o 4 6 1 23.20 -21.25 21.25 o 5 6 1 33.28 87.98 19.26 o -3 7 1 1590.50 1653.01 47.00 o -2 7 1 78.05 63.86 19.85 o -1 7 1 1756.77 1700.44 39.16 o 0 7 1 1054.44 1123.82 21.30 o 1 7 1 158.37 199.82 15.78 o 2 7 1 9.47 14.01 12.82 o 3 7 1 470.36 434.31 25.25 o 4 7 1 977.28 1020.94 38.46 o 5 7 1 284.10 324.60 28.61 o -3 8 1 448.53 456.25 29.62 o -1 8 1 67.66 58.20 17.49 o 0 8 1 45.55 24.71 19.03 o 2 8 1 5.07 35.57 14.46 o 3 8 1 160.55 128.99 21.31 o 4 8 1 111.01 84.39 21.70 o -2 9 1 25.78 243.80 19.26 o -1 9 1 1307.90 1228.02 39.10 o 0 9 1 78.70 64.68 12.96 o 1 9 1 1.64 69.93 16.76 o 2 9 1 57.83 70.91 18.33 o 3 9 1 536.49 542.41 29.28 o 4 9 1 2.62 9.45 16.15 o -1 10 1 105.75 91.18 18.07 o 0 10 1 607.21 565.62 24.28 o 1 10 1 374.88 379.33 25.17 o 2 10 1 58.44 67.09 17.08 o 3 10 1 463.98 502.08 31.26 o 4 10 1 159.26 196.31 23.17 o 0 11 1 421.17 381.82 57.29 o 1 11 1 106.21 89.84 20.36 o 2 11 1 25.25 11.50 20.76 o 3 11 1 30.81 66.51 18.07 o -3 -11 2 2.13 36.07 15.13 o -2 -11 2 1.88 12.00 15.78 o -1 -11 2 240.75 302.50 24.40 o 0 -11 2 19.45 40.12 19.13 o -3 -10 2 27.96 11.55 20.56 o -2 -10 2 4.56 15.53 16.24 o -1 -10 2 167.09 189.43 20.29 o 0 -10 2 104.24 78.93 15.62 o 1 -10 2 16.24 -8.60 19.27 o -4 -9 2 176.13 176.33 26.11 o -3 -9 2 174.03 147.86 23.90 o -2 -9 2 336.58 345.42 25.82 o 0 -9 2 17.11 6.07 12.46 o 1 -9 2 575.92 522.58 28.83 o -4 -8 2 46.15 26.12 22.18 o -3 -8 2 831.61 824.76 32.93 o -2 -8 2 0.03 -3.03 14.68 o 0 -8 2 410.13 376.61 17.22 o 1 -8 2 410.67 429.58 24.95 o 2 -8 2 80.23 -31.33 31.33 o 3 -8 2 21.20 -16.11 18.85 o -5 -7 2 2.22 -22.34 22.34 o -4 -7 2 37.99 5.60 22.48 o -3 -7 2 9.40 -19.74 19.74 o -2 -7 2 3.25 13.36 14.92 o -1 -7 2 58.14 158.87 14.55 o 0 -7 2 14.02 3.89 14.75 o 1 -7 2 1665.14 1580.04 38.14 o 2 -7 2 564.58 579.89 27.31 o 3 -7 2 68.15 51.99 17.69 o -5 -6 2 36.04 -19.89 19.89 o -4 -6 2 167.16 151.62 21.76 o -3 -6 2 700.92 715.26 27.43 o -2 -6 2 9.46 13.93 13.34 o -1 -6 2 2708.91 2693.74 40.41 o 0 -6 2 2913.49 3197.39 31.66 o 1 -6 2 1064.17 1000.29 30.21 o 2 -6 2 14.16 29.25 15.74 o 3 -6 2 199.64 178.24 21.01 o 4 -6 2 323.24 322.77 28.57 o -5 -5 2 21.87 14.66 18.55 o -4 -5 2 1.13 -16.59 16.59 o -3 -5 2 2225.14 2268.64 42.16 o -2 -5 2 282.92 260.30 16.91 o -1 -5 2 145.28 153.73 15.24 o 0 -5 2 2031.38 2169.83 83.25 o 1 -5 2 717.48 630.25 22.58 o 2 -5 2 597.35 605.67 24.52 o 3 -5 2 104.18 82.12 19.24 o 4 -5 2 381.15 390.73 27.65 o -5 -4 2 87.69 44.84 19.39 o -4 -4 2 281.64 353.35 23.03 o -3 -4 2 29.73 45.27 15.61 o -2 -4 2 1043.94 1037.85 25.66 o -1 -4 2 2831.31 2987.43 35.69 o 0 -4 2 488.43 509.55 28.73 o 1 -4 2 427.79 413.17 18.32 o 2 -4 2 1.17 9.23 11.63 o 3 -4 2 23.78 17.64 17.67 o 4 -4 2 64.26 88.62 17.21 o -5 -3 2 22.78 46.18 18.83 o -4 -3 2 906.05 894.01 31.23 o -3 -3 2 307.72 324.02 18.71 o -2 -3 2 462.90 422.04 17.43 o -1 -3 2 1332.77 1336.40 22.88 o 0 -3 2 6039.36 6096.59 35.76 o 1 -3 2 501.60 665.43 19.54 o 2 -3 2 550.57 585.12 21.15 o 3 -3 2 182.75 199.79 18.18 o 4 -3 2 540.05 570.00 28.72 o -5 -2 2 6.32 -27.65 27.65 o -4 -2 2 86.15 89.80 17.86 o -3 -2 2 90.26 68.70 13.42 o -2 -2 2 391.15 372.04 15.50 o -1 -2 2 1088.47 1096.55 20.44 o 0 -2 2 403.40 331.71 9.23 o 1 -2 2 42.42 54.62 11.63 o 2 -2 2 51.33 84.79 13.01 o 3 -2 2 1156.93 1174.22 31.69 o 4 -2 2 155.03 150.41 20.08 o 5 -2 2 42.92 14.68 17.95 o -5 -1 2 83.08 114.23 20.84 o -4 -1 2 445.98 373.53 24.79 o -3 -1 2 64.47 59.21 12.76 o -2 -1 2 2005.88 1930.80 29.34 o -1 -1 2 791.93 730.72 15.91 o 0 -1 2 21.63 23.85 5.55 o 1 -1 2 6750.05 6746.20 43.00 o 2 -1 2 584.19 527.55 19.02 o 3 -1 2 89.39 90.94 15.00 o 4 -1 2 22.92 -18.59 18.59 o 5 -1 2 13.31 -20.04 20.04 o -5 0 2 169.63 141.58 21.46 o -4 0 2 334.81 287.26 22.64 o -3 0 2 267.71 238.23 16.85 o -2 0 2 255.32 196.72 14.27 o -1 0 2 4620.32 4083.16 31.82 o 1 0 2 2154.40 2019.87 22.34 o 2 0 2 93.82 98.64 11.86 o 3 0 2 124.98 120.45 14.78 o 4 0 2 817.44 813.65 30.08 o 5 0 2 53.45 41.84 19.61 o -5 1 2 71.36 63.02 22.16 o -4 1 2 218.77 290.64 22.65 o -3 1 2 34.42 61.14 12.45 o -2 1 2 80.10 86.31 12.49 o -1 1 2 9859.84 9377.89 51.55 o 0 1 2 56.52 54.14 4.58 o 1 1 2 665.93 683.01 14.95 o 2 1 2 2468.63 2443.86 31.73 o 3 1 2 0.02 -10.21 12.00 o 4 1 2 494.59 509.29 25.83 o 5 1 2 271.32 314.09 25.63 o -5 2 2 280.24 325.83 26.73 o -4 2 2 318.57 356.98 23.07 o -3 2 2 986.47 954.50 30.54 o -2 2 2 7.44 17.60 10.90 o -1 2 2 3143.42 2962.82 31.61 o 0 2 2 6877.35 7182.51 26.57 o 2 2 2 676.47 624.60 18.75 o 3 2 2 19.61 41.82 11.74 o 4 2 2 128.46 150.85 19.67 o 5 2 2 45.58 76.36 17.68 o -5 3 2 45.09 51.69 19.37 o -4 3 2 465.42 519.06 28.14 o -3 3 2 395.61 415.68 22.85 o -2 3 2 354.92 286.43 17.92 o -1 3 2 855.36 887.59 20.81 o 0 3 2 15.17 26.40 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