#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004976.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_2004976
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1565
_journal_page_last     1570
_publ_section_title
;
Dimethyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate,
Diethyl
2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate,
and Diethyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
;
_chemical_formula_moiety     'C19 H20 N2 O6'
_chemical_formula_sum     'C19 H20 N2 O6'
_chemical_formula_weight     372.37
_symmetry_cell_setting     'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     12.0180(10)
_cell_length_b     19.517(2)
_cell_length_c     8.6060(10)
_cell_angle_alpha     90.00
_cell_angle_beta     109.920(10)
_cell_angle_gamma     90.00
_cell_volume     1897.8(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.303
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 1  .8611(6)  .4858(3)  .1636(8)  .063(2)
H1A 1  .8039  .5156  .1631  .080
C2 1  .8301(6)  .4265(5)  .0794(9)  .056(2)
C2' 1  .6999(5)  .4178(4)  -.0093(8)  .076(2)
H2'A 1  .6577  .4567  .0104  .080
H2'B 1  .6855  .4136 -0.1257  .080
H2'C 1  .6734  .3771  .0300  .080
C3 1  .9168(6)  .3799(4)  .0775(8)  .045(2)
C3' 1  .8852(6)  .3182(4)  -.0293(9)  .052(2)
C3" 1  .7720(6)  .2170(4)  -.0896(10)  .084(3)
H3"A 1  .7411  .2281 -0.2051  .080
H3"B 1  .8403  .1884 -0.0711  .080
C3'" 1  .6838(7)  .1807(4)  -.0432(10)  .104(3)
H3'A 1  .6624  .1397 -0.1079  .080
H3'B 1  .7150  .1690  .0720  .080
H3'C 1  .6150  .2091 -0.0632  .080
O3' 1  .9289(4)  .3041(2) -0.1301(6)  .069(2)
O3" 1  .8055(4)  .2795(2)  .0063(5)  .0607(14)
C4 1 1.0358(6)  .3953(4)  .1657(8)  .042(2)
C5 1 1.0624(6)  .4570(4)  .2519(8)  .049(2)
C5' 1 1.1870(6)  .4758(4)  .3504(9)  .049(2)
C5" 1 1.3485(6)  .4491(4)  .5981(10)  .098(3)
H5"A 1 1.3624  .4976  .6078  .080
H5"B 1 1.3557  .4314  .7051  .080
C5"' 1 1.4337(7)  .4160(4)  .5364(11)  .121(3)
H5"C 1 1.5123  .4246  .6116  .080
H5"D 1 1.4193  .3676  .5275  .080
H5"E 1 1.4260  .4343  .4296  .080
O5" 1 1.2294(4)  .4347(3)  .4785(6)  .073(2)
O5' 1 1.2399(4)  .5232(2)  .3211(6)  .079(2)
C6 1  .9733(7)  .5018(4)  .2481(9)  .056(2)
C6' 1  .9968(6)  .5685(3)  .3428(9)  .070(2)
H6'A  .50  .9241  .5930  .3249  .080
H6'B  .50 1.0334  .5590  .4585  .080
H6'C  .50 1.0492  .5959  .3056  .080
C7 1 1.1307(5)  .3458(4)  .1698(8)  .045(2)
C8 1 1.1272(6)  .2780(4)  .2207(8)  .062(2)
H8A 1 1.0624  .2632  .2537  .080
C9 1 1.2155(8)  .2323(4)  .2240(10)  .081(3)
H9A 1 1.2109  .1858  .2577  .080
C10 1 1.3093(7)  .2527(5)  .1802(10)  .072(2)
H10A 1 1.3714  .2212  .1834  .080
C11 1 1.3113(6)  .3186(5)  .1319(9)  .058(2)
C12 1 1.2243(6)  .3654(3)  .1221(7)  .048(2)
H12A 1 1.2281  .4109  .0821  .080
N2 1 1.4115(6)  .3410(4)  .0798(9)  .083(2)
O1 1 1.4221(6)  .4009(4)  .0577(11)  .151(4)
O2 1 1.4805(5)  .2976(3)  .0704(8)  .118(2)
H6'E  .50  .9680  .6013  .2058  .050
H6'D  .50  .9364  .5811  .4164  .050
H6'F  .50 1.1137  .5811  .4209  .050