data_sitagliptin_2_DFT _audit_update_record ; 2015-08-16 # Formatted by publCIF ; _publcif_datablock.id '{954ff9da-432c-404c-917a-3017b6f2eeca}' # publcif _publ_body_element loop start loop_ _publ_body_element _publ_body_title _publ_body_contents section ; Introduction ; ; ; section ; Experimental ; ; ; subsection ; Synthesis and crystallization ; ; ; subsection ; Refinement ; ; Crystal data, data collection and structure refinement details are summarized in Table 1. ; section ; Results and discussion ; ; ; # publcif _publ_body_element loop end _audit_creation_date 2015-08-16 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _cell_length_a 6.1371 _cell_length_b 9.3040 _cell_length_c 38.3077 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C 0.10792 0.26709 0.61515 0.08550 Uiso 1.00 C2 C -0.05419 0.19279 0.63317 0.08550 Uiso 1.00 C3 C -0.07193 0.18763 0.66926 0.08550 Uiso 1.00 C4 C 0.08474 0.26163 0.68827 0.08550 Uiso 1.00 C5 C 0.25185 0.33490 0.67137 0.08550 Uiso 1.00 C6 C 0.26471 0.33819 0.63524 0.08550 Uiso 1.00 H7 H -0.20472 0.13016 0.68164 0.11120 Uiso 1.00 H8 H 0.39979 0.39507 0.62327 0.11120 Uiso 1.00 F9 F -0.20573 0.11992 0.61383 0.08550 Uiso 1.00 F10 F 0.07587 0.26210 0.72378 0.08550 Uiso 1.00 F11 F 0.40350 0.40690 0.69075 0.08550 Uiso 1.00 C12 C 0.10952 0.27203 0.57577 0.03930 Uiso 1.00 C13 C -0.06729 0.37078 0.55990 0.03930 Uiso 1.00 N14 N -0.04793 0.36056 0.52097 0.03930 Uiso 1.00 C15 C -0.04501 0.52938 0.57037 0.03930 Uiso 1.00 C16 C -0.13669 0.55815 0.60661 0.03930 Uiso 1.00 O17 O -0.29092 0.48770 0.61794 0.03930 Uiso 1.00 N18 N -0.04262 0.66505 0.62628 0.04860 Uiso 1.00 C19 C 0.09410 0.77825 0.61140 0.04860 Uiso 1.00 C20 C 0.23471 0.84256 0.63914 0.04860 Uiso 1.00 N21 N 0.20950 0.81469 0.67374 0.04860 Uiso 1.00 C22 C 0.04569 0.71421 0.68790 0.04860 Uiso 1.00 C23 C -0.13482 0.69790 0.66067 0.04860 Uiso 1.00 N24 N 0.39468 0.93488 0.63407 0.04860 Uiso 1.00 C26 C 0.36763 0.89594 0.68940 0.04860 Uiso 1.00 N25 N 0.47923 0.96892 0.66612 0.04860 Uiso 1.00 C27 C 0.41247 0.89995 0.72785 0.13280 Uiso 1.00 F28 F 0.25836 0.97510 0.74567 0.13280 Uiso 1.00 F29 F 0.41479 0.76474 0.74140 0.13280 Uiso 1.00 F30 F 0.60751 0.96150 0.73409 0.13280 Uiso 1.00 H31 H 0.26944 0.30797 0.56666 0.05130 Uiso 1.00 H32 H 0.08428 0.16368 0.56546 0.05130 Uiso 1.00 H33 H -0.22922 0.33173 0.56688 0.05130 Uiso 1.00 H34 H -0.15548 0.43113 0.50880 0.05130 Uiso 1.00 H35 H -0.07751 0.25525 0.51248 0.05130 Uiso 1.00 H36 H -0.13952 0.59663 0.55234 0.05130 Uiso 1.00 H37 H 0.12465 0.56236 0.56745 0.05130 Uiso 1.00 H38 H 0.19952 0.73616 0.59088 0.06430 Uiso 1.00 H39 H -0.00583 0.86257 0.59935 0.06430 Uiso 1.00 H40 H -0.01987 0.75771 0.71225 0.06430 Uiso 1.00 H41 H 0.12611 0.61204 0.69345 0.06430 Uiso 1.00 H42 H -0.24312 0.61002 0.66794 0.06430 Uiso 1.00 H43 H -0.22947 0.79757 0.65926 0.06430 Uiso 1.00 O45 O -0.19724 0.42222 0.98878 0.04420 Uiso 1.00 P44 P 0.05046 0.43635 0.99252 0.03350 Uiso 1.00 O46 O 0.12322 0.58620 1.00270 0.04420 Uiso 1.00 O47 O 0.13564 0.32980 1.02165 0.04420 Uiso 1.00 O48 O 0.15433 0.38673 0.95680 0.04420 Uiso 1.00 O49 O 0.50760 0.50985 0.93830 0.05200 Uiso 1.00 H50 H 0.11098 0.38776 0.51308 0.06000 Uiso 1.00 H51 H 0.53222 0.49594 0.91316 0.06800 Uiso 1.00 H52 H 0.63394 0.47326 0.95119 0.06800 Uiso 1.00 H53 H 0.19634 0.23324 1.01468 0.06800 Uiso 1.00 H54 H 0.29877 0.43416 0.94977 0.06800 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 C2 1.395 . S C1 C6 1.399 . S C1 C12 1.509 . S C2 C3 1.387 . S C2 F9 1.369 . S C3 C4 1.389 . S C3 H7 1.084 . S C4 C5 1.391 . S C4 F10 1.361 . S C5 C6 1.387 . S C5 F11 1.366 . S C6 H8 1.085 . S C12 C13 1.546 . S C12 H31 1.094 . S C12 H32 1.094 . S C13 N14 1.499 . S C13 C15 1.535 . S C13 H33 1.091 . S N14 H34 1.041 . S N14 H35 1.048 . S N14 H50 1.052 . S C15 C16 1.522 . S C15 H36 1.098 . S C15 H37 1.091 . S C16 O17 1.230 . S C16 N18 1.375 . S N18 C19 1.462 . S N18 C23 1.466 . S C19 C20 1.494 . S C19 H38 1.091 . S C19 H39 1.097 . S C20 N21 1.359 . S C20 N24 1.319 . S N21 C22 1.476 . S N21 C26 1.368 . S C22 C23 1.529 . S C22 H40 1.094 . S C22 H41 1.092 . S C23 H42 1.090 . S C23 H43 1.096 . S N24 N25 1.370 . S C26 N25 1.314 . S C26 C27 1.499 . S C27 F28 1.360 . S C27 F29 1.361 . S C27 F30 1.348 . S O45 P44 1.533 . S P44 O46 1.515 . S P44 O47 1.582 . S P44 O48 1.579 . S O47 H53 1.009 . S O48 H54 1.026 . S O49 H51 0.983 . S O49 H52 0.980 . S _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item "{954ff9da-432c-404c-917a-3017b6f2eeca}" "_publcif_info_datablock.publ_exptl" loop_ _publcif_info_cif.paper_type CB loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure '{954ff9da-432c-404c-917a-3017b6f2eeca}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?