#------------------------------------------------------------------------------ #$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180331 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/00/7200003.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_7200003 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 12.073116 _cell_length_b 10.013346 _cell_length_c 10.145019 _cell_volume 1226.455 _cod_data_source_file 23HTP_enantiopure.cif _cod_data_source_block 23HTP_E_4 _cod_original_sg_symbol_H-M 'P 2_1 2_1 2_1' _cod_struct_determination_method theoretical _cod_database_code 7200003 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 0.623892 0.252266 -0.026082 C2 C 0.657476 0.399618 -0.021012 C3 C 0.701965 0.422343 0.120010 N4 N 0.741208 0.286008 0.154804 C5 C 0.710417 0.179124 0.058388 O6 O 0.779756 0.260479 0.270809 C7 C 0.609287 0.460564 0.217357 C8 C 0.795756 0.524810 0.121395 C9 C 0.771672 0.656593 0.083861 H10 H 0.687985 0.684851 0.055417 C11 C 0.855953 0.751459 0.078642 H12 H 0.837021 0.852790 0.047290 C13 C 0.964341 0.718709 0.113149 H14 H 1.029754 0.793596 0.111460 C15 C 0.988352 0.587940 0.153051 O16 O 1.091561 0.549314 0.192132 C17 C 0.904402 0.491119 0.154246 H18 H 0.925764 0.390588 0.185180 C19 C 0.813535 0.140705 -0.021892 C20 C 0.663154 0.058234 0.130612 H21 H 0.541442 0.237446 0.017200 H22 H 0.621716 0.213080 -0.126764 H23 H 0.722705 0.420482 -0.093069 H24 H 0.588597 0.467081 -0.043444 H25 H 0.638556 0.451237 0.319146 H26 H 0.583001 0.563753 0.199689 H27 H 0.537300 0.394872 0.204785 H28 H 1.141324 0.629060 0.203604 H29 H 0.879497 0.105078 0.043643 H30 H 0.791713 0.060665 -0.090901 H31 H 0.844679 0.225920 -0.078916 H32 H 0.726904 0.005632 0.187182 H33 H 0.596797 0.088651 0.197934 H34 H 0.628657 -0.010989 0.057730