data_rivastigmine_DFT _cell_formula_units_Z 2 #Added by publCIF _cell_volume 1047.93 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 400.20 #Added by publCIF _chemical_formula_iupac 'C14 H23 N2 O2 (C4 H5 O6)' #Added by publCIF _audit_update_record ; 2015-05-24 # Formatted by publCIF ; _publcif_datablock.id '{151be9ed-1d43-4e25-ae65-a51e4e4cc093}' # 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 2013-12-02 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 17.5384 _cell_length_b 8.3269 _cell_length_c 7.2611 _cell_angle_alpha 90.0000 _cell_angle_beta 98.7999 _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 0.34043 0.59834 0.29097 0.07920 Uiso 1.00 C2 C 0.28527 0.62726 0.40601 0.07920 Uiso 1.00 C3 C 0.25946 0.50076 0.50775 0.07920 Uiso 1.00 C4 C 0.29048 0.34700 0.49248 0.07920 Uiso 1.00 C5 C 0.34636 0.32036 0.37822 0.07920 Uiso 1.00 C6 C 0.37181 0.44622 0.27640 0.07920 Uiso 1.00 H7 H 0.26258 0.74796 0.41356 0.10300 Uiso 1.00 H8 H 0.27178 0.24708 0.57007 0.10300 Uiso 1.00 H9 H 0.37141 0.20178 0.37188 0.10300 Uiso 1.00 H10 H 0.41585 0.42795 0.18883 0.10300 Uiso 1.00 O11 O 0.36068 0.72447 0.18220 0.21510 Uiso 1.00 C12 C 0.42880 0.80439 0.24691 0.21510 Uiso 1.00 O13 O 0.47386 0.75826 0.38167 0.21510 Uiso 1.00 N14 N 0.43858 0.93422 0.14042 0.21510 Uiso 1.00 C15 C 0.37989 0.99462 -0.01022 0.21510 Uiso 1.00 C16 C 0.39956 0.96831 -0.20626 0.21510 Uiso 1.00 C17 C 0.50888 1.02868 0.19383 0.21510 Uiso 1.00 C18 C 0.20083 0.53317 0.63783 0.08090 Uiso 1.00 C19 C 0.21950 0.44152 0.82194 0.08090 Uiso 1.00 N20 N 0.11863 0.49558 0.54094 0.08090 Uiso 1.00 C21 C 0.05967 0.49842 0.67104 0.08090 Uiso 1.00 C22 C 0.09384 0.60494 0.37835 0.08090 Uiso 1.00 H23 H 0.19189 0.99375 -0.45456 0.07720 Uiso 1.00 H24 H 0.37220 1.12321 0.01471 0.27960 Uiso 1.00 H25 H 0.32529 0.93602 0.00005 0.27960 Uiso 1.00 H26 H 0.34912 1.00022 -0.30766 0.27960 Uiso 1.00 H27 H 0.41245 0.84202 -0.22902 0.27960 Uiso 1.00 H28 H 0.44788 1.04178 -0.23617 0.27960 Uiso 1.00 H29 H 0.52350 1.08876 0.07019 0.27960 Uiso 1.00 H30 H 0.55611 0.94933 0.25090 0.27960 Uiso 1.00 H31 H 0.50190 1.11835 0.30049 0.27960 Uiso 1.00 H32 H 0.19990 0.66213 0.66576 0.10520 Uiso 1.00 H33 H 0.27973 0.46398 0.88015 0.10520 Uiso 1.00 H34 H 0.21146 0.31214 0.80206 0.10520 Uiso 1.00 H35 H 0.18361 0.47970 0.92397 0.10520 Uiso 1.00 H36 H 0.11778 0.37997 0.48697 0.10520 Uiso 1.00 H37 H 0.07058 0.39952 0.76939 0.10520 Uiso 1.00 H38 H 0.00317 0.48613 0.58652 0.10520 Uiso 1.00 H39 H 0.06340 0.61433 0.74139 0.10520 Uiso 1.00 H40 H 0.03507 0.57174 0.32007 0.10520 Uiso 1.00 H41 H 0.13207 0.58745 0.27536 0.10520 Uiso 1.00 H42 H 0.09578 0.72830 0.42856 0.10520 Uiso 1.00 C43 C 0.14685 1.09872 0.30859 0.05940 Uiso 1.00 C44 C 0.14687 1.10022 0.09692 0.05940 Uiso 1.00 C45 C 0.13096 0.93362 0.00760 0.05940 Uiso 1.00 C46 C 0.13347 0.94144 -0.20443 0.05940 Uiso 1.00 O47 O 0.10661 1.19268 0.38208 0.05940 Uiso 1.00 O48 O 0.19367 0.99279 0.39908 0.05940 Uiso 1.00 O49 O 0.09386 1.21491 0.00984 0.05940 Uiso 1.00 O50 O 0.05675 0.87959 0.03583 0.05940 Uiso 1.00 O51 O 0.19680 0.98393 -0.25537 0.05940 Uiso 1.00 O52 O 0.07263 0.90139 -0.30786 0.05940 Uiso 1.00 H53 H 0.20446 1.13812 0.07392 0.08050 Uiso 1.00 H54 H 0.17536 0.84967 0.07203 0.08050 Uiso 1.00 H55 H 0.04265 1.17190 0.01163 0.08050 Uiso 1.00 H56 H 0.02746 0.87547 -0.09041 0.08050 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 1.392 . S C1 C6 1.392 . S C1 O11 1.392 . S C2 C3 1.401 . S C2 H7 1.085 . S C3 C4 1.402 . S C3 C18 1.523 . S C4 C5 1.395 . S C4 H8 1.083 . S C5 C6 1.395 . S C5 H9 1.085 . S C6 H10 1.084 . S O11 C12 1.385 . S C12 O13 1.222 . S C12 N14 1.355 . S N14 C15 1.471 . S N14 C17 1.464 . S C15 C16 1.531 . S C15 H24 1.098 . S C15 H25 1.087 . S C16 H26 1.094 . S C16 H27 1.094 . S C16 H28 1.094 . S C17 H29 1.092 . S C17 H30 1.091 . S C17 H31 1.096 . S C18 C19 1.531 . S C18 N20 1.537 . S C18 H32 1.093 . S C19 H33 1.092 . S C19 H34 1.093 . S C19 H35 1.090 . S N20 C21 1.504 . S N20 C22 1.502 . S N20 H36 1.039 . S C21 H37 1.088 . S C21 H38 1.088 . S C21 H39 1.089 . S C22 H40 1.088 . S C22 H41 1.088 . S C22 H42 1.089 . S H23 O48 1.068 1_554 S C43 C44 1.537 . S C43 O47 1.229 . S C43 O48 1.311 . S C44 C45 1.539 . S C44 O49 1.413 . S C44 H53 1.095 . S C45 C46 1.548 . S C45 O50 1.421 . S C45 H54 1.097 . S C46 O51 1.273 . S C46 O52 1.252 . S O48 H23 1.068 1_556 S O49 H55 0.969 . S O50 H56 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 "{151be9ed-1d43-4e25-ae65-a51e4e4cc093}" "_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 '{151be9ed-1d43-4e25-ae65-a51e4e4cc093}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?