data_paliperidone_DFT _cell_formula_units_Z 4 #Added by publCIF _cell_volume 2105.396 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 426.49 #Added by publCIF _chemical_formula_iupac 'C23 H27 F N4 O3' #Added by publCIF _audit_update_record ; 2015-02-09 # Formatted by publCIF ; _publcif_datablock.id '{38eb092d-baf5-4d80-a038-3dc95be15a31}' # 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 2013-07-30 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21/N' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,-z+1/2 -x,-y,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 14.15158 _cell_length_b 21.53780 _cell_length_c 6.91326 _cell_angle_alpha 90.0000 _cell_angle_beta 92.3176 _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 0.29696 0.39209 0.69561 0.03900 Uiso 1.00 C2 C 0.32213 0.34464 0.82485 0.03900 Uiso 1.00 C3 C 0.39761 0.30914 0.76720 0.03900 Uiso 1.00 C4 C 0.44617 0.31782 0.59611 0.03900 Uiso 1.00 C5 C 0.41870 0.36594 0.47254 0.03900 Uiso 1.00 C6 C 0.34326 0.40398 0.52447 0.03900 Uiso 1.00 F7 F 0.42619 0.26100 0.88459 0.03900 Uiso 1.00 O8 O 0.22413 0.43221 0.71288 0.03900 Uiso 1.00 N9 N 0.22207 0.47197 0.54919 0.03900 Uiso 1.00 C10 C 0.29142 0.45566 0.44027 0.03900 Uiso 1.00 C11 C 0.30832 0.48942 0.25445 0.03900 Uiso 1.00 C12 C 0.40143 0.52697 0.26536 0.03900 Uiso 1.00 C13 C 0.41502 0.56084 0.07367 0.03900 Uiso 1.00 N14 N 0.33614 0.60257 0.02565 0.03900 Uiso 1.00 C15 C 0.24702 0.56779 0.00737 0.03900 Uiso 1.00 C16 C 0.22705 0.53321 0.19354 0.03900 Uiso 1.00 C17 C 0.35206 0.63831 -0.14997 0.03900 Uiso 1.00 C18 C 0.28951 0.69668 -0.16972 0.03900 Uiso 1.00 C19 C 0.32321 0.74772 -0.03520 0.03900 Uiso 1.00 C20 C 0.29020 0.75949 0.14592 0.03900 Uiso 1.00 N21 N 0.32743 0.80575 0.26242 0.03900 Uiso 1.00 C22 C 0.39712 0.83944 0.20015 0.03900 Uiso 1.00 N23 N 0.43225 0.83250 0.02021 0.03900 Uiso 1.00 C24 C 0.39726 0.78614 -0.10595 0.03900 Uiso 1.00 O25 O 0.43047 0.77984 -0.26937 0.03900 Uiso 1.00 C26 C 0.21325 0.72153 0.23168 0.03900 Uiso 1.00 C27 C 0.44406 0.88495 0.34411 0.03900 Uiso 1.00 C28 C 0.49788 0.93603 0.24353 0.03900 Uiso 1.00 C29 C 0.56450 0.90600 0.10283 0.03900 Uiso 1.00 C30 C 0.50753 0.87261 -0.05605 0.03900 Uiso 1.00 O31 O 0.50988 0.85208 0.46631 0.03900 Uiso 1.00 H32 H 0.28334 0.33454 0.95345 0.03900 Uiso 1.00 H33 H 0.50197 0.28577 0.56058 0.03900 Uiso 1.00 H34 H 0.45409 0.37252 0.33796 0.03900 Uiso 1.00 H35 H 0.31578 0.45386 0.14174 0.03900 Uiso 1.00 H36 H 0.39838 0.56107 0.38270 0.03900 Uiso 1.00 H37 H 0.46186 0.49639 0.29750 0.03900 Uiso 1.00 H38 H 0.42374 0.52567 -0.04168 0.03900 Uiso 1.00 H39 H 0.48047 0.58804 0.08350 0.03900 Uiso 1.00 H40 H 0.24811 0.53490 -0.11533 0.03900 Uiso 1.00 H41 H 0.18909 0.60026 -0.02292 0.03900 Uiso 1.00 H42 H 0.21725 0.56707 0.30905 0.03900 Uiso 1.00 H43 H 0.16074 0.50757 0.17452 0.03900 Uiso 1.00 H44 H 0.34157 0.60918 -0.28126 0.03900 Uiso 1.00 H45 H 0.42591 0.65359 -0.14544 0.03900 Uiso 1.00 H46 H 0.29360 0.71371 -0.31815 0.03900 Uiso 1.00 H47 H 0.21566 0.68528 -0.14664 0.03900 Uiso 1.00 H48 H 0.24342 0.67745 0.28338 0.03900 Uiso 1.00 H49 H 0.15637 0.71055 0.12566 0.03900 Uiso 1.00 H50 H 0.18362 0.74563 0.35374 0.03900 Uiso 1.00 H51 H 0.38691 0.90416 0.42857 0.03900 Uiso 1.00 H52 H 0.44813 0.96635 0.16307 0.03900 Uiso 1.00 H53 H 0.53652 0.96381 0.35298 0.03900 Uiso 1.00 H54 H 0.61055 0.87304 0.18126 0.03900 Uiso 1.00 H55 H 0.60957 0.94079 0.03835 0.03900 Uiso 1.00 H56 H 0.47252 0.90562 -0.15594 0.03900 Uiso 1.00 H57 H 0.55156 0.84264 -0.14145 0.03900 Uiso 1.00 H58 H 0.47485 0.82637 0.55773 0.03900 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 1.394 . S C1 C6 1.399 . S C1 O8 1.354 . S C2 C3 1.385 . S C2 H32 1.086 . S C3 C4 1.404 . S C3 F7 1.368 . S C4 C5 1.389 . S C4 H33 1.084 . S C5 C6 1.404 . S C5 H34 1.084 . S C6 C10 1.443 . S O8 N9 1.418 . S N9 C10 1.309 . S C10 C11 1.504 . S C11 C12 1.545 . S C11 C16 1.533 . S C11 H35 1.101 . S C12 C13 1.532 . S C12 H36 1.096 . S C12 H37 1.095 . S C13 N14 1.461 . S C13 H38 1.110 . S C13 H39 1.096 . S N14 C15 1.468 . S N14 C17 1.463 . S C15 C16 1.523 . S C15 H40 1.106 . S C15 H41 1.091 . S C16 H42 1.094 . S C16 H43 1.092 . S C17 C18 1.540 . S C17 H44 1.108 . S C17 H45 1.095 . S C18 C19 1.505 . S C18 H46 1.093 . S C18 H47 1.091 . S C19 C20 1.378 . S C19 C24 1.436 . S C20 N21 1.373 . S C20 C26 1.503 . S N21 C22 1.311 . S C22 N23 1.366 . S C22 C27 1.529 . S N23 C24 1.403 . S N23 C30 1.485 . S C24 O25 1.248 . S C26 H48 1.095 . S C26 H49 1.092 . S C26 H50 1.089 . S C27 C28 1.522 . S C27 O31 1.421 . S C27 H51 1.098 . S C28 C29 1.526 . S C28 H52 1.095 . S C28 H53 1.094 . S C29 C30 1.517 . S C29 H54 1.093 . S C29 H55 1.091 . S C30 H56 1.096 . S C30 H57 1.088 . S O31 H58 0.989 . 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 "{38eb092d-baf5-4d80-a038-3dc95be15a31}" "_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 '{38eb092d-baf5-4d80-a038-3dc95be15a31}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?