data_solifenacin_DFT _diffrn_radiation_wavelength 0.413685 #Added by publCIF _diffrn_radiation_type synchrotron #Added by publCIF _cell_formula_units_Z 2 #Added by publCIF _cell_volume 1209.627 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 480.560 #Added by publCIF _chemical_formula_iupac 'C23 H27 N2 O2 (H C4 H4 O4)' #Added by publCIF _audit_update_record ; 2015-01-11 # Formatted by publCIF ; _publcif_datablock.id '{89218588-3f79-445e-b92c-310cc5a8bf21}' # 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 2014-09-28 _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 6.4770 _cell_length_b 7.8309 _cell_length_c 23.8487 _cell_angle_alpha 90.0000 _cell_angle_beta 90.2373 _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 N1 N 0.26095 0.55039 0.19895 0.02910 Uiso 1.00 C2 C 0.48496 0.56895 0.20640 0.02910 Uiso 1.00 C3 C 0.58030 0.39858 0.22224 0.02910 Uiso 1.00 C4 C 0.50958 0.25755 0.18371 0.02910 Uiso 1.00 C5 C 0.31998 0.26835 0.15510 0.02910 Uiso 1.00 C6 C 0.19092 0.43141 0.15474 0.02910 Uiso 1.00 C7 C 0.63167 0.11131 0.17674 0.02910 Uiso 1.00 C8 C 0.56706 -0.02470 0.14359 0.02910 Uiso 1.00 C9 C 0.37374 -0.01732 0.11736 0.02910 Uiso 1.00 C10 C 0.25259 0.12878 0.12297 0.02910 Uiso 1.00 H11 H 0.55159 0.61609 0.16725 0.03790 Uiso 1.00 H12 H 0.51569 0.66353 0.23857 0.03790 Uiso 1.00 H13 H 0.54019 0.37010 0.26584 0.03790 Uiso 1.00 H14 H 0.74809 0.41251 0.22129 0.03790 Uiso 1.00 H15 H 0.03079 0.39958 0.16450 0.03790 Uiso 1.00 H16 H 0.78070 0.10634 0.19778 0.03790 Uiso 1.00 H17 H 0.66699 -0.13471 0.13876 0.03790 Uiso 1.00 H18 H 0.31889 -0.12332 0.09217 0.03790 Uiso 1.00 H19 H 0.10477 0.13483 0.10126 0.03790 Uiso 1.00 C20 C 0.19101 0.51756 0.09690 0.03990 Uiso 1.00 C21 C 0.36803 0.51885 0.06324 0.03990 Uiso 1.00 C22 C 0.36910 0.60411 0.01185 0.03990 Uiso 1.00 C23 C 0.19184 0.68840 -0.00690 0.03990 Uiso 1.00 C24 C 0.01390 0.68687 0.02596 0.03990 Uiso 1.00 C25 C 0.01365 0.60199 0.07748 0.03990 Uiso 1.00 H26 H 0.50550 0.45159 0.07713 0.05190 Uiso 1.00 H27 H 0.50779 0.60343 -0.01350 0.05190 Uiso 1.00 H28 H 0.19197 0.75472 -0.04690 0.05190 Uiso 1.00 H29 H -0.12451 0.75165 0.01136 0.05190 Uiso 1.00 H30 H -0.12416 0.60263 0.10317 0.05190 Uiso 1.00 C35 C -0.08259 0.88126 0.31336 0.05120 Uiso 1.00 N36 N -0.03296 0.95871 0.36929 0.05120 Uiso 1.00 C37 C -0.02766 1.15041 0.36541 0.05120 Uiso 1.00 C38 C 0.12447 1.20420 0.31897 0.05120 Uiso 1.00 C39 C 0.24713 1.04599 0.30016 0.05120 Uiso 1.00 C40 C 0.17187 0.89146 0.38973 0.05120 Uiso 1.00 C41 C 0.34499 0.96125 0.35205 0.05120 Uiso 1.00 H43 H -0.22770 0.93634 0.29853 0.06650 Uiso 1.00 H44 H -0.10387 0.74433 0.31934 0.06650 Uiso 1.00 H45 H -0.14775 0.92871 0.40053 0.06650 Uiso 1.00 H46 H 0.01534 1.19571 0.40704 0.06650 Uiso 1.00 H47 H -0.18484 1.19322 0.35676 0.06650 Uiso 1.00 H48 H 0.23073 1.30232 0.33413 0.06650 Uiso 1.00 H49 H 0.04085 1.25948 0.28335 0.06650 Uiso 1.00 H50 H 0.36472 1.08096 0.26959 0.06650 Uiso 1.00 H51 H 0.16013 0.75290 0.38765 0.06650 Uiso 1.00 H52 H 0.18575 0.92997 0.43341 0.06650 Uiso 1.00 H53 H 0.43788 1.05448 0.37512 0.06650 Uiso 1.00 H54 H 0.44728 0.85657 0.34035 0.06650 Uiso 1.00 C55 C 0.68472 0.50923 0.39992 0.05130 Uiso 1.00 C56 C 0.57811 0.49092 0.45616 0.05130 Uiso 1.00 C57 C 0.35587 0.42724 0.45073 0.05130 Uiso 1.00 C58 C 0.22808 0.45857 0.50333 0.05130 Uiso 1.00 O59 O 0.88612 0.54137 0.40170 0.05130 Uiso 1.00 O60 O 0.59396 0.49921 0.35490 0.05130 Uiso 1.00 O61 O 0.30604 0.41299 0.54978 0.05130 Uiso 1.00 O62 O 0.05119 0.52738 0.49822 0.05130 Uiso 1.00 H63 H 0.58238 0.61866 0.47492 0.06670 Uiso 1.00 H64 H 0.67104 0.40846 0.48325 0.06670 Uiso 1.00 H65 H 0.35647 0.28920 0.44295 0.06670 Uiso 1.00 H66 H 0.28299 0.48684 0.41442 0.06670 Uiso 1.00 H67 H 0.95120 0.54049 0.44131 0.06670 Uiso 1.00 C31 C 0.12414 0.66722 0.21880 0.05000 Uiso 1.00 O32 O 0.21197 0.77267 0.25732 0.05000 Uiso 1.00 O33 O -0.05854 0.67770 0.20511 0.05000 Uiso 1.00 C34 C 0.09523 0.92172 0.27226 0.05000 Uiso 1.00 H42 H 0.03222 0.97622 0.23368 0.06650 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 N1 C2 1.468 . S N1 C6 1.477 . S N1 C31 1.360 . S C2 C3 1.517 . S C2 H11 1.094 . S C2 H12 1.084 . S C3 C4 1.507 . S C3 H13 1.096 . S C3 H14 1.093 . S C4 C5 1.405 . S C4 C7 1.402 . S C5 C6 1.526 . S C5 C10 1.403 . S C6 H15 1.093 . S C6 C20 1.535 . S C7 C8 1.390 . S C7 H16 1.087 . S C8 C9 1.399 . S C8 H17 1.084 . S C9 C10 1.394 . S C9 H18 1.084 . S C10 H19 1.088 . S C20 C21 1.402 . S C20 C25 1.402 . S C21 C22 1.396 . S C21 H26 1.085 . S C22 C23 1.396 . S C22 H27 1.085 . S C23 C24 1.397 . S C23 H28 1.086 . S C24 C25 1.397 . S C24 H29 1.086 . S C25 H30 1.085 . S C35 N36 1.499 . S C35 H43 1.092 . S C35 H44 1.091 . S C35 C34 1.548 . S N36 C37 1.504 . S N36 C40 1.507 . S N36 H45 1.081 . S C37 C38 1.544 . S C37 H46 1.089 . S C37 H47 1.091 . S C38 C39 1.540 . S C38 H48 1.092 . S C38 H49 1.095 . S C39 C41 1.539 . S C39 H50 1.091 . S C39 C34 1.534 . S C40 C41 1.540 . S C40 H51 1.089 . S C40 H52 1.088 . S C41 H53 1.093 . S C41 H54 1.091 . S C55 C56 1.518 . S C55 O59 1.329 . S C55 O60 1.225 . S C56 C57 1.528 . S C56 H63 1.096 . S C56 H64 1.092 . S C57 C58 1.526 . S C57 H65 1.097 . S C57 H66 1.090 . S C58 O61 1.267 . S C58 O62 1.272 . S O59 H67 1.033 . S C31 O32 1.358 . S C31 O33 1.229 . S O32 C34 1.436 . S C34 H42 1.092 . 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 "{89218588-3f79-445e-b92c-310cc5a8bf21}" "_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 '{89218588-3f79-445e-b92c-310cc5a8bf21}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?