#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014750.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_2014750
loop_
_publ_author_name
'Cetina, Mario'
'Nagl, Ante'
'Prekupec, Svjetlana'
'Rai\'c-Mali\'c, Silvana'
'Mintas, Mladen'
_publ_section_title
;
Hydrogen bonding and C---H...\p interactions in
7-hydroxy-3-methoxy-4-methyl-5,6,7,8-tetrahydropyrido[1,2 - c]pyrimidin-
1(8aH)-one
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o158
_journal_page_last               o160
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H14 N2 O3'
_chemical_formula_moiety         'C10 H14 N2 O3'
_chemical_formula_sum            'C10 H14 N2 O3'
_chemical_formula_weight         210.23
_chemical_melting_point          483.0(10)
_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                   9.955(4)
_cell_length_b                   6.9722(12)
_cell_length_c                   14.673(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1018.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.371
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '482-484' was changed to '483.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2014750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N2 0.76699(17) 0.1903(3) 0.62330(11) 0.0435(4) Uani d . 1 . . N
N9 0.94119(15) 0.0018(3) 0.55901(11) 0.0396(4) Uani d . 1 . . N
O1 0.87177(16) 0.2766(3) 0.49195(12) 0.0612(5) Uani d . 1 . . O
O2 0.66276(16) 0.0845(2) 0.75222(10) 0.0558(4) Uani d . 1 . . O
O3 1.24107(17) -0.0960(3) 0.56460(14) 0.0713(6) Uani d . 1 . . O
H3 1.285(3) 0.009(7) 0.537(2) 0.119(14) Uiso d . 1 . . H
C1 0.8589(2) 0.1641(3) 0.55605(14) 0.0409(5) Uani d . 1 . . C
C3 0.7567(2) 0.0607(3) 0.68735(13) 0.0405(5) Uani d . 1 . . C
C4 0.83653(19) -0.1069(3) 0.69474(13) 0.0412(5) Uani d . 1 . . C
C5 1.0174(3) -0.3076(4) 0.6244(2) 0.0562(6) Uani d . 1 . . C
H51 0.960(3) -0.416(5) 0.639(2) 0.081(9) Uiso d . 1 . . H
H52 1.090(3) -0.294(5) 0.676(2) 0.084(9) Uiso d . 1 . . H
C6 1.0873(3) -0.3444(4) 0.5341(2) 0.0662(8) Uani d . 1 . . C
H61 1.148(3) -0.434(5) 0.5407(19) 0.069(8) Uiso d . 1 . . H
H62 1.017(3) -0.400(5) 0.489(2) 0.090(10) Uiso d . 1 . . H
C7 1.1469(2) -0.1597(4) 0.49922(19) 0.0553(6) Uani d . 1 . . C
H7 1.201(2) -0.163(3) 0.4430(14) 0.043(6) Uiso d . 1 . . H
C8 1.0378(2) -0.0142(4) 0.48332(18) 0.0518(6) Uani d . 1 . . C
H81 0.992(3) -0.046(4) 0.4321(17) 0.059(7) Uiso d . 1 . . H
H82 1.077(3) 0.117(5) 0.4733(19) 0.078(9) Uiso d . 1 . . H
C10 0.9286(2) -0.1327(3) 0.62650(15) 0.0406(5) Uani d . 1 . . C
C11 0.5759(3) 0.2489(4) 0.74521(18) 0.0722(8) Uani d . 1 . . C
H11A 0.5136 0.2488 0.7951 0.108 Uiso calc R 1 . . H
H11B 0.5273 0.2436 0.6887 0.108 Uiso calc R 1 . . H
H11C 0.6288 0.3639 0.7471 0.108 Uiso calc R 1 . . H
C12 0.8202(3) -0.2455(4) 0.77237(17) 0.0609(7) Uani d . 1 . . C
H12A 0.7504 -0.2011 0.8123 0.091 Uiso calc R 1 . . H
H12B 0.9030 -0.2544 0.8056 0.091 Uiso calc R 1 . . H
H12C 0.7966 -0.3695 0.7489 0.091 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N2 0.0448(9) 0.0373(9) 0.0482(10) 0.0032(8) -0.0012(8) 0.0010(8)
N9 0.0370(8) 0.0341(9) 0.0479(10) -0.0008(7) 0.0006(7) 0.0020(8)
O1 0.0631(10) 0.0568(10) 0.0635(9) 0.0127(9) 0.0102(8) 0.0233(9)
O2 0.0546(9) 0.0538(9) 0.0589(9) 0.0112(8) 0.0137(8) 0.0093(9)
O3 0.0521(9) 0.0637(12) 0.0981(14) -0.0080(9) -0.0059(11) 0.0227(12)
C1 0.0408(9) 0.0353(10) 0.0467(11) 0.0017(9) -0.0012(9) 0.0049(10)
C3 0.0377(9) 0.0380(11) 0.0456(11) -0.0027(9) -0.0016(9) 0.0001(9)
C4 0.0379(9) 0.0363(10) 0.0494(11) -0.0046(9) -0.0028(9) 0.0057(10)
C5 0.0500(13) 0.0370(11) 0.0816(18) 0.0062(11) 0.0093(13) 0.0111(13)
C6 0.0577(15) 0.0394(14) 0.101(2) 0.0045(12) 0.0145(15) -0.0061(14)
C7 0.0466(12) 0.0524(14) 0.0670(15) 0.0043(11) 0.0102(12) -0.0004(13)
C8 0.0490(12) 0.0568(16) 0.0495(13) 0.0034(11) 0.0084(11) 0.0013(12)
C10 0.0352(9) 0.0328(10) 0.0537(12) -0.0036(9) -0.0065(9) 0.0013(9)
C11 0.0661(16) 0.0729(19) 0.0775(17) 0.0258(15) 0.0239(15) 0.0170(17)
C12 0.0587(14) 0.0549(15) 0.0689(14) -0.0004(12) 0.0031(12) 0.0211(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C3 . 1.308(2) yes
N2 C1 . 1.358(3) yes
N9 C10 . 1.369(3) yes
N9 C1 . 1.398(3) yes
N9 C8 . 1.474(3) no
O1 C1 . 1.231(2) no
O2 C3 . 1.344(2) no
O2 C11 . 1.439(3) no
O3 C7 . 1.413(3) no
O3 H3 . 0.95(4) no
C3 C4 . 1.417(3) yes
C4 C10 . 1.369(3) yes
C4 C12 . 1.503(3) no
C5 C10 . 1.507(3) no
C5 C6 . 1.519(4) no
C5 H51 . 0.97(3) no
C5 H52 . 1.04(3) no
C6 C7 . 1.507(4) no
C6 H61 . 0.87(3) no
C6 H62 . 1.04(3) no
C7 C8 . 1.504(3) no
C7 H7 . 0.99(2) no
C8 H81 . 0.91(3) no
C8 H82 . 1.00(3) no
C11 H11A . 0.9600 no
C11 H11B . 0.9600 no
C11 H11C . 0.9600 no
C12 H12A . 0.9600 no
C12 H12B . 0.9600 no
C12 H12C . 0.9600 no