#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/77/2007790.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_2007790
loop_
_publ_author_name
'Duque Rodr\'iguez, Julio'
'Pom\'es Hern\'andez, Ram\'on'
'G\'omez Gonz\'alez, Ariel'
'Su\'arez Navarro, Margarita'
'Verdecia Reyes, Yamila'
'Ochoa Rodr\'iguez, Estael'
'Mascarenhas, Yvonne'
_publ_section_title
;
5-Methoxycarbonyl-6-methyl-4-phenyl-3,4-dihydro-2(1H)-pyridone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1644
_journal_page_last               1645
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C14 H15 N O3'
_chemical_formula_sum            'C14 H15 N O3'
_chemical_formula_weight         245.28
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.983(2)
_cell_length_b                   21.125(4)
_cell_length_c                   13.196(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2504.1(9)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.301
_refine_ls_R_factor_obs          0.0499
_refine_ls_wR_factor_obs         0.0996
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2007790
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'
'-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_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
N1 0.034(2) 0.040(2) 0.055(3) -0.003(2) -0.007(2) 0.009(2)
O1 0.0455(19) 0.058(2) 0.062(2) -0.0013(18) -0.0171(19) -0.0005(16)
O2 0.0395(19) 0.086(3) 0.073(3) -0.016(2) -0.0126(19) 0.0170(19)
O3 0.066(3) 0.106(3) 0.127(4) -0.065(3) -0.045(3) 0.020(2)
C1 0.055(3) 0.041(3) 0.063(4) 0.009(3) 0.002(3) 0.008(3)
C2 0.075(4) 0.058(3) 0.069(5) 0.016(3) 0.006(4) -0.012(3)
C3 0.104(5) 0.048(3) 0.058(4) 0.010(3) -0.010(4) -0.015(4)
C4 0.116(6) 0.032(3) 0.084(5) 0.001(3) -0.008(5) 0.010(4)
C5 0.067(4) 0.046(3) 0.076(4) -0.015(3) 0.003(4) 0.008(3)
C6 0.046(3) 0.040(2) 0.039(3) -0.008(2) -0.009(3) 0.001(2)
C7 0.036(3) 0.045(2) 0.040(3) -0.004(3) -0.001(2) 0.005(2)
C8 0.048(3) 0.047(3) 0.041(3) -0.005(3) -0.002(3) -0.006(3)
C9 0.045(3) 0.036(2) 0.045(3) 0.005(3) 0.001(3) -0.006(2)
C10 0.034(3) 0.037(2) 0.040(3) 0.005(2) 0.000(2) -0.008(2)
C11 0.038(2) 0.039(2) 0.038(3) -0.002(2) -0.001(2) -0.001(2)
C12 0.041(3) 0.050(3) 0.043(3) -0.000(3) -0.001(3) -0.002(3)
C13 0.036(3) 0.111(6) 0.077(5) 0.006(5) -0.009(4) 0.015(4)
C14 0.042(3) 0.042(3) 0.060(4) -0.005(3) -0.001(3) -0.003(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
N1 0.1886(4) 0.4702(2) 0.5378(3) 0.0432(14) aniso . . N
O1 0.0340(4) 0.43430(10) 0.4166(3) 0.0551(12) aniso . . O
O2 0.6582(3) 0.3814(2) 0.5916(3) 0.0660(13) aniso . . O
O3 0.6098(4) 0.4622(2) 0.6899(3) 0.0997(18) aniso . . O
C1 0.1934(6) 0.3199(2) 0.6324(4) 0.0528(18) aniso . . C
C2 0.1335(7) 0.2697(3) 0.6854(5) 0.067(2) aniso . . C
C3 0.1987(8) 0.2114(3) 0.6800(5) 0.070(3) aniso . . C
C4 0.3215(9) 0.2037(2) 0.6233(5) 0.077(3) aniso . . C
C5 0.3848(6) 0.2537(2) 0.5695(5) 0.063(2) aniso . . C
C6 0.3189(5) 0.3129(2) 0.5726(4) 0.0416(16) aniso . . C
C7 0.3826(5) 0.3678(2) 0.5118(3) 0.0402(15) aniso . . C
C8 0.2783(5) 0.3880(2) 0.4267(4) 0.0451(17) aniso . . C
C9 0.1555(5) 0.4313(2) 0.4588(4) 0.0418(16) aniso . . C
C10 0.3248(5) 0.4720(2) 0.5898(3) 0.0373(15) aniso . . C
C11 0.4221(5) 0.4246(2) 0.5774(3) 0.0384(14) aniso . . C
C12 0.5691(5) 0.4263(2) 0.6262(4) 0.0444(16) aniso . . C
C13 0.8099(7) 0.3822(4) 0.6281(6) 0.075(3) aniso . . C
C14 0.3385(6) 0.5295(2) 0.6547(5) 0.0480(18) aniso . . C
H 0.122(4) 0.4981(18) 0.551(3) 0.038(13) iso . N1 H
H1 0.146(4) 0.3580(17) 0.635(3) 0.034(11) iso . C1 H
H2 0.049(6) 0.277(2) 0.726(4) 0.080(19) iso . C2 H
H3 0.155(6) 0.175(2) 0.720(4) 0.084(17) iso . C3 H
H4 0.374(6) 0.162(3) 0.618(4) 0.096(19) iso . C4 H
H5 0.487(6) 0.2507(18) 0.533(4) 0.068(15) iso . C5 H
H7 0.474(5) 0.3527(16) 0.480(3) 0.052(13) iso . C7 H
H8 0.228(4) 0.3512(16) 0.391(3) 0.025(10) iso . C8 H
H8A 0.332(4) 0.4120(16) 0.376(3) 0.025(10) iso . C8 H
H13A 0.846(8) 0.340(3) 0.618(5) 0.13(3) iso . C13 H
H13B 0.811(6) 0.380(3) 0.699(5) 0.10(2) iso . C13 H
H13C 0.864(10) 0.415(4) 0.611(7) 0.20(5) iso . C13 H
H14A 0.361(6) 0.565(2) 0.613(4) 0.09(2) iso . C14 H
H14B 0.420(6) 0.527(2) 0.701(4) 0.10(2) iso . C14 H
H14C 0.245(6) 0.540(2) 0.685(4) 0.077(17) iso . C14 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C9 1.362(6) yes
N1 C10 1.403(6) yes
N1 H 0.86(3) no
O1 C9 1.227(6) yes
O2 C12 1.323(6) yes
O2 C13 1.445(7) yes
O3 C12 1.189(6) yes
C1 C2 1.380(8) yes
C1 C6 1.384(7) yes
C1 H1 0.91(3) no
C2 C3 1.366(8) yes
C2 H2 0.94(5) no
C3 C4 1.340(10) yes
C3 H3 1.01(4) no
C4 C5 1.393(8) yes
C4 H4 1.00(5) no
C5 C6 1.385(6) yes
C5 H5 1.04(5) no
C6 C7 1.522(6) yes
C7 C8 1.524(7) yes
C7 C11 1.522(6) yes
C7 H7 0.98(4) no
C8 C9 1.493(7) yes
C8 H8 1.02(3) no
C8 H8A 0.97(3) no
C10 C11 1.339(6) yes
C10 C14 1.491(7) yes
C11 C12 1.469(6) yes
C13 H13A 0.95(6) no
C13 H13B 0.93(6) no
C13 H13C 0.88(8) no
C14 H14A 0.95(5) no
C14 H14B 0.96(5) no
C14 H14C 0.96(5) no