#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004974.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_2004974
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_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     'C17 H16 N2 O6'
_chemical_formula_sum     'C17 H16 N2 O6'
_chemical_formula_weight     344.3
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x,-y,-z'
'-x,1/2+y,1/2-z'
x,1/2-y,1/2+z
_cell_length_a     11.5980(10)
_cell_length_b     14.5260(10)
_cell_length_c     10.6120(10)
_cell_angle_alpha     90
_cell_angle_beta     111.500(10)
_cell_angle_gamma     90
_cell_volume     1663.4(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.375
_cell_measurement_temperature    '298K'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1  .0313(3)  .3562(3) -0.1119(4)  .055(2)
C2  .0916(4)  .3135(3)  .0056(5)  .051(2)
C2'  .0462(4)  .2193(3)  .0210(5)  .075(3)
H2'A -0.0233  .2030 -0.0587  .080
H2'B  .1123  .1761  .0339  .080
H2'C  .0220  .2179  .0983  .080
C3  .1916(4)  .3545(3)  .1072(4)  .048(2)
C3'  .2482(4)  .3098(3)  .2434(5)  .050(2)
C3"  .3750(5)  .1882(4)  .3673(5)  .083(3)
H3"A  .4222  .1374  .3539  .080
H3"B  .4290  .2292  .4339  .080
H3"C  .3122  .1655  .3982  .080
O3'  .2351(3)  .3364(3)  .3431(4)  .077(2)
O3"  .3165(3)  .2368(2)  .2403(3)  .068(2)
C4  .2343(4)  .4406(3)  .0850(5)  .044(2)
C5  .1737(4)  .4823(3)  -.0402(5)  .044(2)
C5'  .2280(5)  .5664(3)  -.0759(4)  .046(2)
C5"  .1944(5)  .7212(3) -0.1478(5)  .081(3)
H5"A  .1341  .7695 -0.1643  .080
H5"B  .2707  .7404 -0.0789  .080
H5"C  .2083  .7081 -0.2298  .080
O5'  .3291(3)  .5691(2)  -.0811(3)  .076(2)
O5"  .1515(3)  .6378(2) -0.1037(3)  .066(2)
C6  .0697(4)  .4390(3) -0.1358(4)  .050(2)
C6'  -.0011(4)  .4811(3) -0.2698(5)  .065(2)
H6'A -0.0676  .4410 -0.3208  .080
H6'B -0.0344  .5393 -0.2568  .080
H6'C  .0534  .4903 -0.3184  .080
C7  .3431(4)  .4843(3)  .1893(4)  .045(2)
C8  .3354(4)  .5711(3)  .2391(5)  .055(2)
H8A  .2574  .6029  .2056  .080
C9  .4366(5)  .6113(4)  .3342(5)  .070(3)
H9A  .4279  .6711  .3682  .080
C10  .5496(5)  .5670(4)  .3815(5)  .070(3)
H10A  .6214  .5961  .4459  .080
C11  .5555(4)  .4811(4)  .3320(5)  .059(2)
C12  .4559(4)  .4384(3)  .2378(5)  .052(2)
H12A  .4645  .3776  .2068  .080
N2  .6741(5)  .4315(5)  .3812(5)  .094(3)
O1  .7693(4)  .4763(4)  .4279(5)  .144(3)
O2  .6703(4)  .3476(4)  .3695(5)  .116(3)
_cod_database_code 2004974