#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020231.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_4020231
loop_
_publ_author_name
'Alessia Bacchi'
'Mirco Costa'
'Nicola Della Cà'
'Bartolo Gabriele'
'Giuseppe Salerno'
'Silvia Cassoni'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4971
_journal_page_last               4979
_journal_paper_doi               10.1021/jo050155v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H13 N O4'
_chemical_formula_weight         211.21
_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                100.19(2)
_cell_angle_beta                 97.74(2)
_cell_angle_gamma                87.12(2)
_cell_formula_units_Z            2
_cell_length_a                   13.914(3)
_cell_length_b                   6.448(2)
_cell_length_c                   6.075(2)
_cell_measurement_temperature    293(2)
_cell_volume                     531.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.320
_cod_database_code               4020231
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
N N 0.89773(11) 0.5858(2) 0.6626(3) 0.0476(4) Uani 1 1 d . . .
O1 O 0.72679(11) 0.6894(3) 1.0545(2) 0.0649(5) Uani 1 1 d . . .
O2 O 0.89892(10) 0.3326(2) 0.3565(3) 0.0590(4) Uani 1 1 d . . .
O3 O 0.54318(10) 0.5842(2) 0.7355(3) 0.0595(4) Uani 1 1 d . . .
O4 O 0.59205(10) 0.2461(2) 0.7228(3) 0.0575(4) Uani 1 1 d . . .
C1 C 0.70734(12) 0.4870(3) 0.6900(3) 0.0407(4) Uani 1 1 d . . .
C2 C 0.75875(13) 0.6364(3) 0.8770(3) 0.0434(4) Uani 1 1 d . . .
C3 C 0.85127(13) 0.7306(3) 0.8330(3) 0.0433(4) Uani 1 1 d . . .
C4 C 0.85490(12) 0.4383(3) 0.5024(3) 0.0431(4) Uani 1 1 d . . .
C5 C 0.74978(12) 0.3983(3) 0.5087(3) 0.0407(4) Uani 1 1 d . . .
C6 C 0.60430(13) 0.4472(3) 0.7173(3) 0.0449(4) Uani 1 1 d . . .
C7 C 0.82137(19) 0.9354(4) 0.7445(5) 0.0629(6) Uani 1 1 d . . .
C8 C 0.92181(16) 0.7714(4) 1.0490(4) 0.0572(5) Uani 1 1 d . . .
C9 C 0.70122(15) 0.2539(3) 0.3109(3) 0.0504(5) Uani 1 1 d . . .
C10 C 0.4946(2) 0.1890(5) 0.7500(5) 0.0730(8) Uani 1 1 d . . .
H71 H 0.877(2) 0.978(5) 0.695(5) 0.083(8) Uiso 1 1 d . . .
H72 H 0.794(2) 1.036(5) 0.856(5) 0.086(9) Uiso 1 1 d . . .
H73 H 0.771(2) 0.900(4) 0.599(5) 0.076(8) Uiso 1 1 d . . .
H81 H 0.8987(18) 0.879(4) 1.151(4) 0.060(6) Uiso 1 1 d . . .
H82 H 0.9347(19) 0.646(5) 1.104(5) 0.071(7) Uiso 1 1 d . . .
H83 H 0.988(2) 0.810(4) 1.013(5) 0.075(8) Uiso 1 1 d . . .
H91 H 0.712(2) 0.288(5) 0.170(6) 0.097(10) Uiso 1 1 d . . .
H92 H 0.630(2) 0.247(4) 0.312(5) 0.077(8) Uiso 1 1 d . . .
H93 H 0.731(2) 0.123(5) 0.300(5) 0.091(9) Uiso 1 1 d . . .
H101 H 0.449(3) 0.223(6) 0.617(7) 0.106(11) Uiso 1 1 d . . .
H102 H 0.474(3) 0.264(7) 0.864(8) 0.129(14) Uiso 1 1 d . . .
H103 H 0.505(3) 0.021(7) 0.770(7) 0.121(13) Uiso 1 1 d . . .
H1N H 0.960(2) 0.606(5) 0.650(5) 0.080(8) 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
N C4 1.334(2) . ?
N C3 1.463(2) . ?
O1 C2 1.208(2) . ?
O2 C4 1.231(2) . ?
O3 C6 1.196(2) . ?
O4 C6 1.323(2) . ?
O4 C10 1.461(2) . ?
C1 C5 1.344(3) . ?
C1 C2 1.481(2) . ?
C1 C6 1.505(2) . ?
C2 C3 1.525(2) . ?
C3 C8 1.520(3) . ?
C3 C7 1.531(3) . ?
C4 C5 1.505(2) . ?
C5 C9 1.489(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9531210
