#------------------------------------------------------------------------------ #$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180331 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/00/7200004.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_7200004 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 4 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000000 _cell_angle_beta 66.888658 _cell_angle_gamma 90.000000 _cell_length_a 7.776932 _cell_length_b 10.533368 _cell_length_c 8.044159 _cell_volume 606.070 _cod_data_source_file 23HTP_enantiopure.cif _cod_data_source_block 23HTP_E_5 _cod_original_sg_symbol_H-M 'P 2_1' _cod_struct_determination_method theoretical _cod_database_code 7200004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,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 0.404624 0.008781 -0.149000 C2 C 0.448947 0.115065 -0.041796 C3 C 0.298190 0.100144 0.150589 N4 N 0.137070 0.062599 0.105618 C5 C 0.189519 0.004128 -0.077356 O6 O -0.033835 0.083734 0.213253 C7 C 0.345881 -0.007160 0.255460 C8 C 0.218878 -0.104053 0.341553 H9 H 0.081638 -0.106680 0.336067 C10 C 0.268074 -0.198827 0.436399 H11 H 0.169622 -0.274544 0.502865 C12 C 0.441517 -0.198085 0.448364 H13 H 0.481170 -0.272432 0.520403 C14 C 0.568492 -0.100270 0.365108 O15 O 0.735612 -0.101638 0.381980 C16 C 0.520284 -0.005543 0.268546 H17 H 0.621673 0.069234 0.204299 C18 C 0.253965 0.222322 0.261435 C19 C 0.111491 -0.130733 -0.057418 C20 C 0.111508 0.085122 -0.190192 H21 H 0.467662 0.024729 -0.295077 H22 H 0.457771 -0.081903 -0.121580 H23 H 0.590985 0.108171 -0.045848 H24 H 0.434718 0.208720 -0.094968 H25 H 0.817514 -0.030257 0.312225 H26 H 0.141915 0.207581 0.394440 H27 H 0.377788 0.253467 0.283052 H28 H 0.212319 0.298015 0.191265 H29 H 0.164710 -0.189318 0.024501 H30 H -0.041698 -0.129892 0.007223 H31 H 0.152017 -0.174663 -0.190786 H32 H -0.040991 0.092679 -0.121849 H33 H 0.170692 0.181034 -0.213621 H34 H 0.145045 0.039106 -0.321564