#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$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
_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
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1565
_journal_page_last               1570
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H16 N2 O6'
_chemical_formula_sum            'C17 H16 N2 O6'
_chemical_formula_weight         344.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5980(10)
_cell_length_b                   14.5260(10)
_cell_length_c                   10.6120(10)
_cell_measurement_temperature    298
_cell_volume                     1663.4(2)
_exptl_crystal_density_diffrn    1.375
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '298K' was changed to '298' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2004974
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
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)