#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300350.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_4300350
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C10 H16 N2 O2'
_chemical_formula_weight         196.25
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3560(19)
_cell_length_b                   10.222(2)
_cell_length_c                   20.934(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1973.6(7)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.321
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4300350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 O 1.00187(13) -0.13252(12) 0.06879(6) 0.0532(4) Uani 1 1 d . . .
O2 O 1.18343(13) -0.08156(12) 0.20145(6) 0.0507(3) Uani 1 1 d . . .
N1 N 0.79196(14) -0.02139(14) 0.04972(6) 0.0398(3) Uani 1 1 d . . .
N2 N 1.18315(14) 0.12855(13) 0.16859(6) 0.0394(3) Uani 1 1 d . . .
C1 C 0.7587(2) -0.0725(2) -0.01614(8) 0.0560(5) Uani 1 1 d . . .
H1A H 0.7525 -0.0014 -0.0465 0.084 Uiso 1 1 calc R . .
H1B H 0.6678 -0.1181 -0.0217 0.084 Uiso 1 1 calc R . .
H1C H 0.8339 -0.1316 -0.0236 0.084 Uiso 1 1 calc R . .
C2 C 0.91930(16) -0.05371(15) 0.08693(7) 0.0343(3) Uani 1 1 d . . .
C3 C 0.95338(15) 0.00807(14) 0.15445(7) 0.0323(3) Uani 1 1 d . . .
H3 H 0.9146 -0.0512 0.1841 0.039 Uiso 1 1 calc R . .
C4 C 1.11694(16) 0.01378(15) 0.17673(7) 0.0345(3) Uani 1 1 d . . .
C5 C 1.33915(19) 0.1398(2) 0.19062(10) 0.0582(5) Uani 1 1 d . . .
H5A H 1.3572 0.1967 0.2276 0.087 Uiso 1 1 calc R . .
H5B H 1.3840 0.1752 0.1564 0.087 Uiso 1 1 calc R . .
H5C H 1.3789 0.0549 0.2024 0.087 Uiso 1 1 calc R . .
C6 C 1.11072(19) 0.25342(17) 0.15165(9) 0.0465(4) Uani 1 1 d . . .
H6A H 1.1615 0.2995 0.1217 0.056 Uiso 1 1 calc R . .
H6B H 1.1170 0.3063 0.1905 0.056 Uiso 1 1 calc R . .
C7 C 0.95277(18) 0.23934(16) 0.12122(8) 0.0440(4) Uani 1 1 d . . .
H7A H 0.9458 0.2113 0.0765 0.053 Uiso 1 1 calc R . .
H7B H 0.9044 0.3232 0.1215 0.053 Uiso 1 1 calc R . .
C8 C 0.87897(16) 0.13975(15) 0.15856(7) 0.0367(3) Uani 1 1 d . . .
H8 H 0.8924 0.1667 0.2041 0.044 Uiso 1 1 calc R . .
C9 C 0.71758(18) 0.12244(18) 0.13406(9) 0.0472(4) Uani 1 1 d . . .
H9A H 0.6786 0.0580 0.1605 0.057 Uiso 1 1 calc R . .
H9B H 0.6679 0.2046 0.1379 0.057 Uiso 1 1 calc R . .
C10 C 0.69105(18) 0.0788(2) 0.06448(9) 0.0514(5) Uani 1 1 d . . .
H10A H 0.5931 0.0449 0.0539 0.062 Uiso 1 1 calc R . .
H10B H 0.6979 0.1542 0.0370 0.062 Uiso 1 1 calc R . .
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
O1 C2 1.2201(18) . ?
O2 C4 1.2232(18) . ?
N1 C2 1.3502(19) . ?
N1 C1 1.458(2) . ?
N1 C10 1.461(2) . ?
N2 C4 1.351(2) . ?
N2 C5 1.459(2) . ?
N2 C6 1.461(2) . ?
C2 C3 1.532(2) . ?
C3 C4 1.524(2) . ?
C3 C8 1.524(2) . ?
C6 C7 1.515(2) . ?
C7 C8 1.518(2) . ?
C8 C9 1.521(2) . ?
C9 C10 1.504(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 28552002
