data_lacosamide_DFT
_cell_formula_units_Z 2
#Added by publCIF
_cell_volume 698.719(6)
#Added by publCIF
_cell_measurement_temperature 295
#Added by publCIF
_chemical_formula_weight 250.298
#Added by publCIF
_chemical_formula_iupac 'C13 H18 N2 O3'
#Added by publCIF
_audit_update_record
;
2015-02-24 # Formatted by publCIF
;
_publcif_datablock.id '{807318b4-ab5e-4563-bb51-5888c5f45187}'
# 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 2014-07-24
_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 10.6777
_cell_length_b 4.7997
_cell_length_c 13.6392
_cell_angle_alpha 90.0000
_cell_angle_beta 91.6331
_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 0.91283 0.76017 0.27764 0.09270 Uiso 1.00
C2 C 0.99042 0.92480 0.33826 0.09270 Uiso 1.00
C3 C 1.08821 1.07889 0.29914 0.09270 Uiso 1.00
C4 C 1.10956 1.06927 0.19878 0.09270 Uiso 1.00
C5 C 1.03232 0.90507 0.13773 0.09270 Uiso 1.00
C6 C 0.93467 0.75217 0.17682 0.09270 Uiso 1.00
H7 H 0.97426 0.93299 0.41662 0.12050 Uiso 1.00
H8 H 1.14742 1.20693 0.34692 0.12050 Uiso 1.00
H9 H 1.18660 1.18389 0.16812 0.12050 Uiso 1.00
H10 H 1.04878 0.89527 0.05958 0.12050 Uiso 1.00
H11 H 0.87502 0.62367 0.12942 0.12050 Uiso 1.00
C12 C 0.80805 0.59063 0.32002 0.04800 Uiso 1.00
N13 N 0.68486 0.68226 0.28414 0.04800 Uiso 1.00
C14 C 0.59233 0.50402 0.26022 0.04800 Uiso 1.00
O15 O 0.60440 0.24636 0.26051 0.04800 Uiso 1.00
C16 C 0.46454 0.63301 0.23416 0.04800 Uiso 1.00
N17 N 0.41699 0.52714 0.14053 0.04980 Uiso 1.00
C18 C 0.37115 0.69811 0.06899 0.04980 Uiso 1.00
O19 O 0.37037 0.95561 0.07734 0.04980 Uiso 1.00
C20 C 0.31733 0.55747 -0.02192 0.04980 Uiso 1.00
C21 C 0.37380 0.55980 0.31559 0.04980 Uiso 1.00
O22 O 0.42153 0.67479 0.40446 0.04980 Uiso 1.00
C23 C 0.35545 0.58271 0.48703 0.04980 Uiso 1.00
H24 H 0.81299 0.60416 0.40040 0.06240 Uiso 1.00
H25 H 0.81748 0.37098 0.30065 0.06240 Uiso 1.00
H26 H 0.66635 0.89062 0.28167 0.06240 Uiso 1.00
H27 H 0.47230 0.85850 0.22825 0.06240 Uiso 1.00
H28 H 0.41451 0.31704 0.12936 0.06480 Uiso 1.00
H29 H 0.33068 0.33237 -0.02075 0.06480 Uiso 1.00
H30 H 0.35958 0.64693 -0.08670 0.06480 Uiso 1.00
H31 H 0.21686 0.60281 -0.02719 0.06480 Uiso 1.00
H32 H 0.36608 0.33156 0.32135 0.06480 Uiso 1.00
H33 H 0.28081 0.64506 0.29602 0.06480 Uiso 1.00
H34 H 0.36466 0.35634 0.49692 0.06480 Uiso 1.00
H35 H 0.25529 0.63728 0.48001 0.06480 Uiso 1.00
H36 H 0.39694 0.68459 0.55155 0.06480 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 1.398 . S
C1 C6 1.402 . S
C1 C12 1.512 . S
C2 C3 1.398 . S
C2 H7 1.088 . S
C3 C4 1.395 . S
C3 H8 1.086 . S
C4 C5 1.398 . S
C4 H9 1.083 . S
C5 C6 1.393 . S
C5 H10 1.086 . S
C6 H11 1.087 . S
C12 N13 1.458 . S
C12 H24 1.098 . S
C12 H25 1.092 . S
N13 C14 1.340 . S
N13 H26 1.020 . S
C14 O15 1.243 . S
C14 C16 1.531 . S
C16 N17 1.452 . S
C16 C21 1.535 . S
C16 H27 1.089 . S
N17 C18 1.356 . S
N17 H28 1.020 . S
C18 O19 1.241 . S
C18 C20 1.511 . S
C20 H29 1.090 . S
C20 H30 1.091 . S
C20 H31 1.095 . S
C21 O22 1.414 . S
C21 H32 1.102 . S
C21 H33 1.100 . S
O22 C23 1.417 . S
C23 H34 1.099 . S
C23 H35 1.103 . S
C23 H36 1.090 . 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
"{807318b4-ab5e-4563-bb51-5888c5f45187}" "_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
'{807318b4-ab5e-4563-bb51-5888c5f45187}' y y y
loop_
_publcif_info_exptl_table_extra_item
?
loop_
_publcif_info_exptl_table_header_item
?