#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014205.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_2014205_Fobs loop_ _publ_author_name 'Bruno, Giuseppe' 'Rotondo, Archimede' 'Grassi, Giovanni' 'Foti, Francesco' 'Risitano, Francesco' 'Nicol\'o, Francesco' _publ_section_title ; 5-Benzoylamino-3-bromo-4-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o496 _journal_page_last o497 _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 107.875 _cell_angle_gamma 90.000 _cell_length_a 9.9280 _cell_length_b 19.9509 _cell_length_c 9.5841 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file na1666Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nopfg in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 242.74 #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_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 56.2286 1.2193 -53.7622 0.0000 2 0 0 157.3815 1.4200 -157.5169 0.0000 3 0 0 78.6670 0.2108 75.5519 0.0000 4 0 0 29.6236 0.2248 29.3280 0.0000 5 0 0 77.5773 0.4347 79.0935 0.0000 6 0 0 35.8714 0.2881 -36.0385 0.0000 7 0 0 41.2903 0.3513 -41.6819 0.0000 8 0 0 9.3397 1.1800 8.9388 0.0000 9 0 0 12.7770 1.4440 12.9722 0.0000 10 0 0 0.0000 3.2930 -2.3629 0.0000 11 0 0 2.0013 3.3777 3.8022 0.0000 1 1 0 80.5802 0.2311 78.6623 0.0000 2 1 0 87.6331 0.1723 88.6067 0.0000 3 1 0 144.8813 0.4989 -147.3303 0.0000 4 1 0 22.1795 0.1915 -24.3251 0.0000 5 1 0 39.3354 0.1685 39.0490 0.0000 6 1 0 17.7515 0.3342 19.3921 0.0000 7 1 0 9.4787 1.8029 -7.8104 0.0000 8 1 0 15.9090 0.5017 -14.5228 0.0000 9 1 0 0.0000 2.4887 0.4181 0.0000 10 1 0 8.1906 1.2478 7.4117 0.0000 11 1 0 0.0000 2.8557 1.0629 0.0000 0 2 0 46.9209 0.1422 47.3586 0.0000 1 2 0 44.8500 0.1715 -44.8544 0.0000 2 2 0 167.4426 0.7168 168.0356 0.0000 3 2 0 115.5765 0.7798 117.3329 0.0000 4 2 0 88.0339 0.5123 -88.9824 0.0000 5 2 0 37.5786 0.2483 -38.9554 0.0000 6 2 0 18.7849 0.9276 18.6196 0.0000 7 2 0 21.8173 0.4765 23.0357 0.0000 8 2 0 3.9770 2.6940 -0.5050 0.0000 9 2 0 12.8619 1.6853 -11.8550 0.0000 10 2 0 0.0000 3.1798 -3.2263 0.0000 11 2 0 9.6273 3.8981 10.1341 0.0000 1 3 0 7.2055 0.6006 -7.5562 0.0000 2 3 0 5.7759 0.5682 -7.2502 0.0000 3 3 0 39.1036 0.2519 -36.0773 0.0000 4 3 0 69.5627 0.5046 71.3054 0.0000 5 3 0 37.2856 0.4545 -38.3442 0.0000 6 3 0 42.0560 0.2769 -43.6427 0.0000 7 3 0 2.5714 2.6231 4.6440 0.0000 8 3 0 26.8102 0.4790 26.3678 0.0000 9 3 0 4.0520 2.9842 3.1264 0.0000 10 3 0 8.6578 1.6884 -6.0050 0.0000 11 3 0 3.2142 3.4316 -4.3508 0.0000 0 4 0 26.3630 0.2611 27.9700 0.0000 1 4 0 49.3570 0.4911 -48.6295 0.0000 2 4 0 52.9000 0.1486 -52.6267 0.0000 3 4 0 24.3809 0.2377 -26.0311 0.0000 4 4 0 7.6780 0.7428 -5.9977 0.0000 5 4 0 49.7388 0.5584 50.7857 0.0000 6 4 0 6.1826 1.3334 -6.0771 0.0000 7 4 0 31.9315 0.3817 -32.7799 0.0000 8 4 0 7.1920 1.5649 5.3147 0.0000 9 4 0 14.3856 0.9289 13.5663 0.0000 10 4 0 6.2298 2.3814 7.4160 0.0000 11 4 0 6.2553 2.6962 -5.5824 0.0000 1 5 0 33.0454 0.3128 32.4527 0.0000 2 5 0 82.7336 0.1527 85.0481 0.0000 3 5 0 103.0262 0.4398 -102.5023 0.0000 4 5 0 11.6801 0.5216 -13.0277 0.0000 5 5 0 14.7051 0.8000 13.9865 0.0000 6 5 0 24.1130 0.4076 24.5633 0.0000 7 5 0 4.8495 2.0347 2.3985 0.0000 8 5 0 24.3863 0.5294 -22.2112 0.0000 9 5 0 5.6433 2.9858 -5.8663 0.0000 10 5 0 18.8882 0.8415 17.6623 0.0000 0 6 0 224.8641 1.2519 -242.6638 0.0000 1 6 0 52.7715 0.5337 -53.4207 0.0000 2 6 0 23.5668 0.2589 23.0725 0.0000 3 6 0 13.3361 0.9396 14.4424 0.0000 4 6 0 50.3969 0.3538 -48.8728 0.0000 5 6 0 37.5126 0.2784 -37.1869 0.0000 6 6 0 34.8177 0.4848 34.6564 0.0000 7 6 0 17.8253 0.7085 17.3434 0.0000 8 6 0 4.2324 2.8091 -4.6091 0.0000 9 6 0 7.1616 2.5387 -7.3289 0.0000 10 6 0 3.8489 3.2788 0.6964 0.0000 1 7 0 118.9348 2.7069 -119.9851 0.0000 2 7 0 3.3502 1.6182 1.9953 0.0000 3 7 0 54.6456 0.3571 53.7540 0.0000 4 7 0 32.2751 0.4766 32.6283 0.0000 5 7 0 23.6262 0.4883 -22.3209 0.0000 6 7 0 21.6669 0.4795 -21.9450 0.0000 7 7 0 13.7152 0.7992 13.2756 0.0000 8 7 0 11.8733 1.2554 11.6395 0.0000 9 7 0 13.7276 1.0411 -13.0153 0.0000 10 7 0 6.1575 2.5461 -1.8097 0.0000 0 8 0 3.0605 2.4921 -3.4008 0.0000 1 8 0 7.2914 0.8581 -6.4264 0.0000 2 8 0 122.6068 1.1101 -119.9876 0.0000 3 8 0 14.5395 0.4847 -16.0568 0.0000 4 8 0 47.1128 0.2539 48.0026 0.0000 5 8 0 3.0966 2.4435 -4.1990 0.0000 6 8 0 0.0000 3.1093 -3.5624 0.0000 7 8 0 12.3948 1.9139 -10.5546 0.0000 8 8 0 9.1836 1.9490 7.5964 0.0000 9 8 0 3.3692 3.1840 4.4729 0.0000 10 8 0 11.2883 2.0690 -10.1718 0.0000 1 9 0 7.7422 1.4718 7.2139 0.0000 2 9 0 3.9097 1.7598 3.6294 0.0000 3 9 0 6.1427 1.4135 3.7231 0.0000 4 9 0 17.4982 0.9796 -17.0792 0.0000 5 9 0 29.1439 0.3753 28.7219 0.0000 6 9 0 6.3459 1.5940 -5.0329 0.0000 7 9 0 10.9247 1.0843 -11.7256 0.0000 8 9 0 9.7777 1.8255 10.6197 0.0000 9 9 0 8.0040 1.8601 -7.1740 0.0000 10 9 0 2.2798 3.4231 -2.3979 0.0000 0 10 0 20.4397 0.6028 -21.9121 0.0000 1 10 0 27.0754 0.3562 26.2505 0.0000 2 10 0 8.1093 0.9686 7.4927 0.0000 3 10 0 30.5878 0.7690 -29.1093 0.0000 4 10 0 0.0000 2.8280 0.4061 0.0000 5 10 0 5.3467 1.7972 1.8312 0.0000 6 10 0 7.6820 1.4056 7.2950 0.0000 7 10 0 6.9068 1.7351 4.1659 0.0000 8 10 0 3.1418 3.1020 -5.8657 0.0000 9 10 0 6.6166 2.3109 -7.4126 0.0000 10 10 0 3.2023 3.4914 -4.5022 0.0000 1 11 0 21.4597 0.4679 22.3709 0.0000 2 11 0 4.6354 1.8670 -6.2549 0.0000 3 11 0 5.6731 1.5881 -7.0239 0.0000 4 11 0 1.7804 2.6960 -2.4109 0.0000 5 11 0 4.7413 2.1556 3.1801 0.0000 6 11 0 2.4703 2.9976 -1.9702 0.0000 7 11 0 0.0000 2.9871 2.6575 0.0000 8 11 0 4.3604 3.1444 3.8452 0.0000 9 11 0 3.5117 3.3433 -1.5964 0.0000 0 12 0 14.1651 0.9726 -14.6195 0.0000 1 12 0 34.5867 0.3567 33.7508 0.0000 2 12 0 21.3720 0.4938 22.4647 0.0000 3 12 0 0.0000 2.8259 -0.0301 0.0000 4 12 0 18.4892 0.6046 18.3749 0.0000 5 12 0 7.5184 2.0510 -8.1730 0.0000 6 12 0 10.0208 1.9406 -10.4320 0.0000 7 12 0 0.0000 3.0724 -3.3257 0.0000 8 12 0 0.0000 3.2382 4.5057 0.0000 9 12 0 3.3423 3.4205 3.9281 0.0000 1 13 0 8.3035 1.3202 7.8102 0.0000 2 13 0 0.0000 3.3144 -1.4751 0.0000 3 13 0 5.3214 2.0568 -4.1327 0.0000 4 13 0 5.3117 2.4644 -2.1443 0.0000 5 13 0 8.0251 1.5504 6.4708 0.0000 6 13 0 0.0000 3.0245 -1.8861 0.0000 7 13 0 6.0038 4.5678 -4.6611 0.0000 8 13 0 3.9488 3.8251 4.2624 0.0000 9 13 0 0.0000 3.4846 3.8812 0.0000 0 14 0 7.7797 1.9930 10.7041 0.0000 1 14 0 31.7792 0.4288 32.3854 0.0000 2 14 0 8.2023 2.0990 7.2679 0.0000 3 14 0 17.5037 0.6957 -17.8191 0.0000 4 14 0 11.8401 1.0293 11.2496 0.0000 5 14 0 11.1505 2.3319 11.5781 0.0000 6 14 0 2.0413 3.6456 -1.0651 0.0000 7 14 0 6.0843 2.4435 -7.0999 0.0000 8 14 0 6.0779 2.7055 -8.7424 0.0000 9 14 0 7.5630 2.3592 5.6443 0.0000 1 15 0 6.5373 3.3892 -4.8280 0.0000 2 15 0 27.6079 1.0705 27.3648 0.0000 3 15 0 7.9171 1.5954 -8.9163 0.0000 4 15 0 21.5607 0.7642 -21.8317 0.0000 5 15 0 8.8633 1.6628 8.4408 0.0000 6 15 0 11.4603 1.2632 10.5328 0.0000 7 15 0 0.0000 3.3195 3.1240 0.0000 8 15 0 2.1649 3.4498 -2.3397 0.0000 0 16 0 55.8277 0.5159 -57.4873 0.0000 1 16 0 11.6422 1.6590 10.9553 0.0000 2 16 0 31.2514 0.6465 32.6350 0.0000 3 16 0 6.5740 2.0476 8.0189 0.0000 4 16 0 1.7464 3.1084 -3.0936 0.0000 5 16 0 19.5530 0.9821 -20.4344 0.0000 6 16 0 0.0000 3.3069 -3.7740 0.0000 7 16 0 15.1038 1.3703 15.7102 0.0000 8 16 0 4.5870 3.5496 3.4064 0.0000 1 17 0 40.9658 0.4503 -42.6418 0.0000 2 17 0 0.9699 4.2310 -2.6574 0.0000 3 17 0 20.0567 0.9284 20.2972 0.0000 4 17 0 10.2592 1.4582 10.6003 0.0000 5 17 0 0.0000 3.2952 5.0226 0.0000 6 17 0 16.0883 2.9411 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