#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100462.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_7100462
loop_
_publ_author_name
'Qing-Zheng Yang.'
'Olivier Siri'
'Pierre Braunstein'
_publ_section_title
;
First Transamination Reactions for the One-Pot Synthesis
of Substituted Zwitterionic Quinones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b501926e
_journal_year                    2005
_chemical_formula_moiety         'C10 H14 N2 O4'
_chemical_formula_sum            'C10 H14 N2 O4'
_chemical_formula_weight         226.23
_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                74.67(5)
_cell_angle_beta                 76.63(5)
_cell_angle_gamma                85.42(5)
_cell_formula_units_Z            2
_cell_length_a                   5.2310(10)
_cell_length_b                   9.8570(10)
_cell_length_c                   10.5170(10)
_cell_measurement_temperature    173(2)
_cell_volume                     508.71(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.477
_cod_database_code               7100462
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
O2 O 0.3155(6) 0.9418(3) 0.4304(3) 0.0245(7) Uani 1 1 d . . .
O1 O -0.2630(6) 0.6016(3) 0.4270(3) 0.0254(8) Uani 1 1 d . . .
N1 N -0.3706(7) 0.5219(3) 0.6912(3) 0.0163(7) Uani 1 1 d . . .
N2 N 0.2168(7) 0.8679(4) 0.6947(3) 0.0169(7) Uani 1 1 d . . .
O4 O 0.5809(6) 0.9566(3) 0.8418(3) 0.0247(8) Uani 1 1 d . . .
C1 C 0.0298(8) 0.7772(4) 0.4148(4) 0.0176(8) Uani 1 1 d . . .
O3 O -0.8503(6) 0.3442(4) 0.8475(3) 0.0282(8) Uani 1 1 d . . .
C4 C -0.0822(8) 0.6904(4) 0.7085(4) 0.0159(8) Uani 1 1 d . . .
C5 C 0.0931(7) 0.7977(4) 0.6374(4) 0.0138(8) Uani 1 1 d . . .
C6 C 0.1557(7) 0.8436(4) 0.4841(4) 0.0162(8) Uani 1 1 d . . .
C2 C -0.1470(8) 0.6688(4) 0.4827(4) 0.0165(8) Uani 1 1 d . . .
C3 C -0.2018(7) 0.6241(4) 0.6359(4) 0.0137(8) Uani 1 1 d . . .
C10 C 0.3031(8) 0.9610(4) 0.8767(4) 0.0175(9) Uani 1 1 d . . .
C8 C -0.5916(8) 0.3229(4) 0.8691(5) 0.0198(9) Uani 1 1 d . . .
C7 C -0.4466(9) 0.4595(4) 0.8366(4) 0.0172(9) Uani 1 1 d . . .
C9 C 0.1808(8) 0.8465(4) 0.8406(4) 0.0163(8) Uani 1 1 d . . .
H1 H 0.054(8) 0.811(4) 0.315(4) 0.013(3) Uiso 1 1 d . . .
H2 H -0.118(8) 0.661(4) 0.801(5) 0.013(3) Uiso 1 1 d . . .
H3 H -0.424(8) 0.492(4) 0.636(4) 0.013(3) Uiso 1 1 d . . .
H4 H -0.570(8) 0.520(4) 0.877(4) 0.013(3) Uiso 1 1 d . . .
H5 H -0.295(9) 0.440(4) 0.867(4) 0.013(3) Uiso 1 1 d . . .
H6 H -0.611(8) 0.281(4) 0.965(5) 0.013(3) Uiso 1 1 d . . .
H7 H -0.497(8) 0.263(5) 0.820(4) 0.013(3) Uiso 1 1 d . . .
H8 H -0.836(8) 0.360(5) 0.768(5) 0.013(3) Uiso 1 1 d . . .
H9 H 0.309(9) 0.931(5) 0.642(4) 0.013(3) Uiso 1 1 d . . .
H10 H -0.002(9) 0.855(4) 0.875(4) 0.013(3) Uiso 1 1 d . . .
H11 H 0.256(8) 0.769(5) 0.877(4) 0.013(3) Uiso 1 1 d . . .
H12 H 0.253(8) 0.941(4) 0.979(4) 0.013(3) Uiso 1 1 d . . .
H13 H 0.243(8) 1.048(5) 0.838(4) 0.013(3) Uiso 1 1 d . . .
H14 H 0.630(9) 0.981(5) 0.768(5) 0.013(3) Uiso 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
O2 C6 1.256(5) . ?
O1 C2 1.258(5) . ?
N1 C3 1.315(5) . ?
N1 C7 1.461(5) . ?
N1 H3 0.83(5) . ?
N2 C5 1.317(5) . ?
N2 C9 1.462(5) . ?
N2 H9 0.82(5) . ?
O4 C10 1.414(5) . ?
O4 H14 0.74(5) . ?
C1 C6 1.392(5) . ?
C1 C2 1.398(5) . ?
C1 H1 1.00(4) . ?
O3 C8 1.414(5) . ?
O3 H8 0.80(5) . ?
C4 C5 1.392(5) . ?
C4 C3 1.396(5) . ?
C4 H2 0.92(4) . ?
C5 C6 1.517(5) . ?
C2 C3 1.519(5) . ?
C10 C9 1.511(5) . ?
C10 H12 1.01(4) . ?
C10 H13 0.91(4) . ?
C8 C7 1.518(5) . ?
C8 H6 0.96(4) . ?
C8 H7 0.92(4) . ?
C7 H4 0.95(4) . ?
C7 H5 0.91(4) . ?
C9 H10 0.95(4) . ?
C9 H11 0.87(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652952
