#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/05/4100544.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_4100544
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H16 N2 O3'
_chemical_formula_sum            'C12 H16 N2 O3'
_chemical_formula_weight         236.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6585(6)
_cell_length_b                   7.9422(8)
_cell_length_c                   26.129(3)
_cell_measurement_temperature    93(2)
_cell_volume                     1174.3(2)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    1.336
_cod_database_code               4100544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
N1 N 0.6484(2) 0.45838(14) 1.12180(4) 0.0165(3) Uani 1 1 d . . .
C2 C 0.4856(3) 0.58416(17) 1.11183(5) 0.0191(3) Uani 1 1 d . . .
O2 O 0.3435(2) 0.63666(14) 1.14292(4) 0.0297(3) Uani 1 1 d . . .
N3 N 0.4953(2) 0.64608(15) 1.06227(4) 0.0193(3) Uani 1 1 d . . .
H3A H 0.3949 0.7234 1.0547 0.023 Uiso 1 1 calc R . .
C4 C 0.6471(2) 0.59792(17) 1.02391(5) 0.0164(3) Uani 1 1 d . . .
O4 O 0.62347(17) 0.66268(12) 0.98060(4) 0.0194(2) Uani 1 1 d . . .
C5 C 0.8204(2) 0.47288(17) 1.03742(5) 0.0169(3) Uani 1 1 d . . .
C5A C 0.9986(3) 0.41616(18) 0.99873(5) 0.0213(3) Uani 1 1 d . . .
H5AA H 1.1001 0.3329 1.0138 0.032 Uiso 1 1 calc R . .
H5AB H 1.0914 0.5108 0.9878 0.032 Uiso 1 1 calc R . .
H5AC H 0.9186 0.3684 0.9698 0.032 Uiso 1 1 calc R . .
C6 C 0.8085(2) 0.40771(18) 1.08522(5) 0.0169(3) Uani 1 1 d . . .
H6A H 0.9152 0.3234 1.0939 0.020 Uiso 1 1 calc R . .
C5' C 0.8762(2) 0.11331(17) 1.17907(5) 0.0175(3) Uani 1 1 d . . .
C4' C 1.0333(3) 0.25966(17) 1.19485(5) 0.0196(3) Uani 1 1 d . . .
H4'A H 1.1445 0.2867 1.1678 0.024 Uiso 1 1 calc R . .
H4'B H 1.1212 0.2319 1.2256 0.024 Uiso 1 1 calc R . .
C3' C 0.8659(3) 0.40906(18) 1.20477(5) 0.0197(3) Uani 1 1 d . . .
H3'A H 0.8269 0.4164 1.2409 0.024 Uiso 1 1 calc R . .
H3'B H 0.9395 0.5139 1.1943 0.024 Uiso 1 1 calc R . .
C2' C 0.6423(2) 0.37539(17) 1.17288(5) 0.0163(3) Uani 1 1 d . . .
H2'A H 0.5025 0.4131 1.1918 0.020 Uiso 1 1 calc R . .
C1' C 0.6339(2) 0.18603(17) 1.16616(5) 0.0174(3) Uani 1 1 d . . .
H1'A H 0.5459 0.1390 1.1372 0.021 Uiso 1 1 calc R . .
C6' C 0.6680(3) 0.07926(19) 1.21361(5) 0.0218(3) Uani 1 1 d . . .
H6'A H 0.6642 0.1356 1.2465 0.026 Uiso 1 1 calc R . .
H6'B H 0.6018 -0.0334 1.2135 0.026 Uiso 1 1 calc R . .
C7' C 0.9797(3) -0.02550(19) 1.14741(5) 0.0237(3) Uani 1 1 d . . .
H7'A H 1.0975 -0.0864 1.1670 0.028 Uiso 1 1 calc R . .
H7'B H 0.8569 -0.1040 1.1373 0.028 Uiso 1 1 calc R . .
O7' O 1.0858(2) 0.04862(14) 1.10311(4) 0.0292(3) Uani 1 1 d . . .
H7'C H 1.100(4) -0.029(2) 1.0792(7) 0.035 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
N1 C6 1.3771(17) . ?
N1 C2 1.3835(17) . ?
N1 C2' 1.4888(16) . ?
C2 O2 1.2171(17) . ?
C2 N3 1.3863(17) . ?
N3 C4 1.3743(17) . ?
N3 H3A 0.8600 . ?
C4 O4 1.2502(16) . ?
C4 C5 1.4398(19) . ?
C5 C6 1.3536(19) . ?
C5 C5A 1.4972(19) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6 H6A 0.9300 . ?
C5' C7' 1.497(2) . ?
C5' C6' 1.5086(19) . ?
C5' C4' 1.520(2) . ?
C5' C1' 1.5254(19) . ?
C4' C3' 1.540(2) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C3' C2' 1.5386(19) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C2' C1' 1.5149(19) . ?
C2' H2'A 0.9800 . ?
C1' C6' 1.5142(19) . ?
C1' H1'A 0.9800 . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7' O7' 1.4310(18) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
O7' H7'C 0.883(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183905
