#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017046.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_2017046_Fobs loop_ _publ_author_name 'Vallat, Olivier' 'Buciumas, Ana-Maria' 'Neier, Reinhard' 'Stoeckli-Evans, Helen' _publ_section_title ; 5-Hydroxyalkyl derivatives of tert-butyl 2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate: diastereoselectivity of the Mukaiyama crossed-aldol-type reaction ; _journal_coeditor_code GA3120 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o171 _journal_page_last o175 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.176 _cell_angle_beta 113.759 _cell_angle_gamma 101.367 _cell_length_a 8.8340 _cell_length_b 9.0750 _cell_length_c 10.7283 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7284 _[local]_cod_data_source_file ga3120IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' AMB333 IPDS2 -100DEG P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 74.77 _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 2 0 0 1543.74 1516.16 33.53 o 4 0 0 706.07 624.66 16.31 o 5 0 0 608.40 580.01 12.44 o 6 0 0 876.76 897.09 16.94 o 7 0 0 701.75 708.42 15.10 o 8 0 0 77.93 73.82 2.59 o 9 0 0 41.26 39.59 2.85 o 10 0 0 1.30 3.41 2.71 o -10 1 0 229.17 242.47 4.85 o -9 1 0 610.68 650.79 10.34 o -8 1 0 578.43 578.89 7.86 o -7 1 0 743.31 767.29 16.21 o -6 1 0 714.63 699.98 16.70 o -5 1 0 699.50 699.33 16.65 o -4 1 0 3319.09 3370.18 19.20 o -3 1 0 2984.22 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8.56 o -5 -6 14 6.37 8.60 1.74 o -4 -6 14 0.85 2.82 1.58 o -3 -6 14 30.14 28.06 2.45 o -2 -6 14 1.48 -2.79 2.79 o -6 -5 14 50.89 48.28 3.38 o -5 -5 14 88.70 80.47 2.00 o -4 -5 14 16.86 15.39 1.72 o -3 -5 14 275.85 259.94 5.87 o -2 -5 14 242.59 205.18 34.22 o -7 -4 14 2.87 3.10 2.97 o -6 -4 14 93.21 81.52 3.87 o -5 -4 14 32.11 25.13 1.56 o -4 -4 14 29.71 30.82 1.75 o -3 -4 14 16.84 18.26 1.86 o -2 -4 14 54.68 46.11 4.22 o -7 -3 14 0.33 3.41 1.69 o -6 -3 14 98.84 95.08 1.87 o -5 -3 14 239.01 225.95 6.94 o -4 -3 14 1.84 3.81 1.80 o -3 -3 14 45.44 46.70 1.64 o -2 -3 14 60.56 64.04 5.83 o -8 -2 14 67.05 62.36 4.01 o -7 -2 14 33.67 33.49 1.78 o -6 -2 14 95.11 84.55 3.09 o -5 -2 14 1.34 0.35 2.21 o -4 -2 14 27.85 26.22 2.22 o -3 -2 14 62.37 53.55 5.24 o -2 -2 14 7.35 11.77 2.71 o -8 -1 14 0.74 2.67 3.75 o -7 -1 14 6.98 6.71 1.92 o -6 -1 14 11.17 14.89 1.67 o -5 -1 14 49.99 54.01 3.24 o -4 -1 14 0.21 2.34 3.72 o -3 -1 14 27.29 29.96 2.89 o -7 0 14 2.88 6.16 1.67 o -6 0 14 89.87 93.79 2.33 o -5 0 14 10.99 4.94 6.60 o -4 0 14 14.12 13.32 1.85 o