#------------------------------------------------------------------------------ #$Date: 2016-02-03 09:46:28 +0200 (Wed, 03 Feb 2016) $ #$Revision: 175455 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/00/7200005.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7200005 loop_ _publ_author_name 'Kendrick, John' 'Gourlay, Matthew D.' 'Neumann, Marcus A.' 'Leusen, Frank J. J.' _publ_section_title ; Predicting spontaneous racemate resolution using recent developments in crystal structure prediction ; _journal_issue 11 _journal_name_full CrystEngComm _journal_page_first 2391 _journal_page_last 2399 _journal_paper_doi 10.1039/b909038j _journal_volume 11 _journal_year 2009 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_length_a 13.151088 _cell_length_b 7.162461 _cell_length_c 12.985103 _cell_volume 1223.121 _[local]_cod_data_source_file 23HTP_enantiopure.cif _[local]_cod_data_source_block 23HTP_E_6 _[local]_cod_cif_authors_sg_H-M 'P 2_1 2_1 2_1' _cod_struct_determination_method theoretical _cod_database_code 7200005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.081635 0.144750 -0.004367 C2 C -0.032016 0.135992 0.102266 C3 C 0.082450 0.111416 0.080177 N4 N 0.092013 0.220936 -0.016931 C5 C -0.007044 0.259319 -0.070277 O6 O 0.179103 0.246214 -0.060480 C7 C 0.108179 -0.094192 0.056580 C8 C 0.147697 0.189961 0.166775 C9 C 0.173606 0.073779 0.249533 H10 H 0.155645 -0.074158 0.248145 C11 C 0.224796 0.146435 0.334458 H12 H 0.244138 0.053266 0.397695 C13 C 0.252522 0.333846 0.338097 H14 H 0.291475 0.391886 0.404830 C15 C 0.229389 0.449910 0.254291 O16 O 0.256335 0.633580 0.252183 C17 C 0.176372 0.377877 0.169432 H18 H 0.158677 0.471317 0.105834 C19 C -0.029739 0.469482 -0.064071 C20 C -0.001724 0.193912 -0.181950 H21 H -0.090025 0.003945 -0.036843 H22 H -0.157369 0.208099 -0.002602 H23 H -0.044064 0.266987 0.144390 H24 H -0.061082 0.022024 0.149977 H25 H 0.190024 -0.112358 0.045022 H26 H 0.084739 -0.183856 0.120611 H27 H 0.067985 -0.140980 -0.012637 H28 H 0.288059 0.670607 0.318985 H29 H 0.031488 0.550171 -0.100230 H30 H -0.100777 0.499589 -0.105206 H31 H -0.038235 0.515808 0.015990 H32 H 0.053045 0.275545 -0.226872 H33 H 0.020385 0.046546 -0.186125 H34 H -0.076987 0.209494 -0.217313