#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/06/4020603.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020603
loop_
_publ_author_name
'Liwen He'
'G. S. C. Srikanth'
'Steven L. Castle'
_publ_section_title
;
 Synthesis of β-Substituted α-Amino Acids via Lewis Acid
 Promoted Enantioselective Radical Conjugate Additions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8140
_journal_page_last               8147
_journal_paper_doi               10.1021/jo051334f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H9 N O4'
_chemical_formula_weight         207.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.051(11)
_cell_angle_beta                 67.541(10)
_cell_angle_gamma                70.203(11)
_cell_formula_units_Z            4
_cell_length_a                   10.0106(14)
_cell_length_b                   10.4397(16)
_cell_length_c                   11.6615(15)
_cell_measurement_temperature    296(2)
_cell_volume                     1017.0(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.353
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7733(2) -0.0228(2) 0.28058(19) 0.0515(5) Uani 1 1 d . . .
C2 C 0.6754(2) 0.0802(2) 0.32959(19) 0.0531(5) Uani 1 1 d . . .
H2 H 0.6216 0.1478 0.2748 0.064 Uiso 1 1 calc R . .
C3 C 0.6373(2) 0.1062(2) 0.45383(19) 0.0515(5) Uani 1 1 d . . .
C4 C 0.5650(3) 0.2428(2) 0.4632(2) 0.0676(6) Uani 1 1 d . . .
H4 H 0.5436 0.3132 0.3909 0.081 Uiso 1 1 calc R . .
C5 C 0.5246(3) 0.2760(3) 0.5764(3) 0.0806(7) Uani 1 1 d . . .
H5 H 0.4773 0.3686 0.5801 0.097 Uiso 1 1 calc R . .
C6 C 0.5535(3) 0.1736(3) 0.6847(2) 0.0775(7) Uani 1 1 d . . .
H6 H 0.5266 0.1964 0.7616 0.093 Uiso 1 1 calc R . .
C7 C 0.6225(3) 0.0373(3) 0.6784(2) 0.0786(7) Uani 1 1 d . . .
H7 H 0.6416 -0.0326 0.7518 0.094 Uiso 1 1 calc R . .
C8 C 0.6634(3) 0.0030(2) 0.5656(2) 0.0675(6) Uani 1 1 d . . .
H8 H 0.7093 -0.0901 0.5633 0.081 Uiso 1 1 calc R . .
C9 C 0.8047(2) -0.0382(2) 0.1517(2) 0.0566(5) Uani 1 1 d . . .
C10 C 0.7444(3) 0.0671(3) -0.0450(2) 0.0806(7) Uani 1 1 d . . .
H10A H 0.8455 0.0698 -0.0953 0.121 Uiso 1 1 calc R . .
H10B H 0.6790 0.1485 -0.0842 0.121 Uiso 1 1 calc R . .
H10C H 0.7236 -0.0177 -0.0416 0.121 Uiso 1 1 calc R . .
C11 C 0.2691(2) 0.46393(19) 1.05367(18) 0.0503(5) Uani 1 1 d . . .
C12 C 0.1718(2) 0.56723(19) 0.99844(18) 0.0505(5) Uani 1 1 d . . .
H12 H 0.1172 0.6348 1.0431 0.061 Uiso 1 1 calc R . .
C13 C 0.1354(2) 0.59362(19) 0.88060(18) 0.0492(5) Uani 1 1 d . . .
C14 C 0.0523(2) 0.7277(2) 0.8339(2) 0.0564(5) Uani 1 1 d . . .
H14 H 0.0227 0.7951 0.8783 0.068 Uiso 1 1 calc R . .
C15 C 0.0135(3) 0.7621(2) 0.7232(2) 0.0680(6) Uani 1 1 d . . .
H15 H -0.0406 0.8528 0.6926 0.082 Uiso 1 1 calc R . .
C16 C 0.0541(3) 0.6636(3) 0.6582(2) 0.0707(6) Uani 1 1 d . . .
H16 H 0.0289 0.6876 0.5826 0.085 Uiso 1 1 calc R . .
C17 C 0.1320(3) 0.5291(3) 0.7043(2) 0.0738(7) Uani 1 1 d . . .
H17 H 0.1572 0.4616 0.6609 0.089 Uiso 1 1 calc R . .
C18 C 0.1732(3) 0.4934(2) 0.8141(2) 0.0649(6) Uani 1 1 d . . .
H18 H 0.2264 0.4021 0.8443 0.078 Uiso 1 1 calc R . .
C19 C 0.2933(2) 0.4455(2) 1.1762(2) 0.0547(5) Uani 1 1 d . . .
C20 C 0.2271(3) 0.5472(3) 1.3446(2) 0.0749(7) Uani 1 1 d . . .
H20A H 0.1941 0.4668 1.4111 0.112 Uiso 1 1 calc R . .
H20B H 0.1677 0.6325 1.3683 0.112 Uiso 1 1 calc R . .
H20C H 0.3292 0.5387 1.3344 0.112 Uiso 1 1 calc R . .
N1 N 0.8723(2) -0.13690(18) 0.35164(17) 0.0600(5) Uani 1 1 d . . .
N11 N 0.3697(2) 0.35179(19) 0.99263(18) 0.0592(5) Uani 1 1 d . . .
O1 O 0.9840(2) -0.11110(19) 0.34668(19) 0.0874(6) Uani 1 1 d . . .
O2 O 0.8378(2) -0.24944(17) 0.41009(19) 0.0921(6) Uani 1 1 d . . .
O3 O 0.89559(19) -0.13352(17) 0.11331(16) 0.0816(5) Uani 1 1 d . . .
O4 O 0.72216(17) 0.06827(16) 0.08444(14) 0.0693(4) Uani 1 1 d . . .
O11 O 0.3391(2) 0.23771(17) 1.03160(18) 0.0855(5) Uani 1 1 d . . .
O12 O 0.4789(2) 0.3803(2) 0.9055(2) 0.0995(7) Uani 1 1 d . . .
O13 O 0.3768(2) 0.34395(17) 1.22439(16) 0.0790(5) Uani 1 1 d . . .
O14 O 0.21251(16) 0.55269(15) 1.22500(13) 0.0594(4) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.326(3) . ?
C1 C9 1.473(3) . ?
C1 N1 1.476(3) . ?
C2 C3 1.456(3) . ?
C3 C4 1.388(3) . ?
C3 C8 1.396(3) . ?
C4 C5 1.366(3) . ?
C5 C6 1.371(4) . ?
C6 C7 1.371(4) . ?
C7 C8 1.366(3) . ?
C9 O3 1.195(2) . ?
C9 O4 1.325(2) . ?
C10 O4 1.443(3) . ?
C11 C12 1.332(3) . ?
C11 C19 1.472(3) . ?
C11 N11 1.472(3) . ?
C12 C13 1.459(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.374(3) . ?
C15 C16 1.365(3) . ?
C16 C17 1.372(3) . ?
C17 C18 1.375(3) . ?
C19 O13 1.205(2) . ?
C19 O14 1.319(2) . ?
C20 O14 1.435(3) . ?
N1 O2 1.208(2) . ?
N1 O1 1.212(2) . ?
N11 O11 1.206(2) . ?
N11 O12 1.209(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 1649455
