#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013624.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_2013624_Fobs loop_ _publ_author_name 'Hartung, Jens' 'Schwarz, Michaela' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; Uncovering stereochemical relations in a compound with a stereogenic N---O axis: methyl 2-(4-methyl-2-thioxo-2,3-dihydrothiazol-3-yloxy)propanoate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o682 _journal_page_last o684 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.840 _cell_angle_beta 91.180 _cell_angle_gamma 109.040 _cell_length_a 7.8020 _cell_length_b 8.6220 _cell_length_c 9.4410 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file gg1186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' har42' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.59 _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 0 143.72 174.32 0.53 o 2 0 0 1428.63 1706.74 13.14 o 3 0 0 164.21 176.25 7.31 o 4 0 0 1003.47 1130.31 4.31 o 5 0 0 39.78 39.63 0.59 o 6 0 0 233.50 224.22 1.55 o 7 0 0 12.89 12.82 0.40 o 8 0 0 5.18 5.21 0.32 o -9 1 0 52.63 49.91 0.97 o -8 1 0 17.74 17.27 0.52 o -7 1 0 73.79 70.13 0.90 o -6 1 0 6.48 8.95 0.27 o -5 1 0 39.49 43.75 0.57 o -4 1 0 195.96 217.43 1.22 o -3 1 0 1.65 1.60 0.19 o -2 1 0 171.73 231.93 5.87 o -1 1 0 4170.39 4452.59 78.95 o 0 1 0 78.33 75.39 1.17 o 1 1 0 1132.27 1267.32 11.29 o 2 1 0 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