#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004975.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_2004975
_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     'C19 H22 N2 O6'
_chemical_formula_sum     'C19 H22 N2 O6'
_chemical_formula_weight     374.4
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x,-y,1/2+z'
'1/2-x,1/2+y,1/2+z'
'1/2+x,1/2-y,z'
_symmetry_space_group_name_H-M     'P n a 21'
_cell_length_a     14.328(4)
_cell_length_b     15.292(3)
_cell_length_c     8.673(2)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     1900.5(8)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.308
_cell_measurement_temperature     298
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  .2054(3)  .2890(3)  .6350(10)
                                   .048(2)
H1A 1  .2707  .2721  .6635  .080
C2 1  .1452(4)  .2315(3)  .7050(10)
                                   .040(2)
C2' 1  .1939(4)  .1541(4)  .7760(10)
                                    .053(2)
H2'A 1  .1483  .1169  .8243  .080
H2'B 1  .2259  .1222  .6971  .080
H2'C 1  .2380  .1734  .8524  .080
C3 1  .0533(4)  .2483(4)  .7040(10)
                                   .038(2)
C3' 1  -.0203(4)  .1948(3)  .7730(10)
                                     .038(2)
C3" 1  -.0609(4)  .0644(4)  .9070(10)
                                     .050(2)
C3"' 1  -.0092(5)  -.0056(5)  .9910(10)
                                       .082(3)
H3"A 1 -0.0969  .0397  .8246  .080
H3"B 1 -0.1020  .0952  .9757  .080
H3"C 1 -0.0523 -0.0470 1.0349  .080
H3"D 1  .0319 -0.0351  .9214  .080
H3"E 1  .0267  .0205 1.0730  .080
O3' 1 -0.1022(3)  .2123(3)  .765(6)  .054(2)
O3" 1  .0094(3)  .1224(2)  .847(2)  .0470(10)
C4 1  .0131(3)  .3279(3)  .6182  .036(2)
H4A 1 -0.0327  .3548  .6836  .080
C5 1  .0899(4)  .3945(3)  .5820(10)
                                   .043(2)
C5' 1  .0615(4)  .4840(4)  .5430(10)
                                    .060(3)
C5" 1  -.0678(6)  .5800(4)  .5270(10)
                                     .093(4)
C5"' 1 -0.1642(6)  .5832(5)  .5560(10)
                                      .121(5)
H5"A 1 -0.0531  .5970  .4237  .080
H5"B 1 -0.0402  .6216  .5966  .080
H5"C 1 -0.1892  .6403  .5365  .080
H5"D 1 -0.1914  .5418  .4866  .080
H5"E 1 -0.1784  .5665  .6607  .080
O5' 1  .1102(3)  .5418(3)  .4970(10)
                                    .117(3)
O5" 1  -.0301(3)  .4963(2)  .5635(9)  .062(2)
C6 1  .1802(4)  .3717(4)  .5860(10)
                                   .045(2)
C6' 1  .2612(4)  .4276(4)  .5350(10)
                                    .068(3)
H6'A 1  .2391  .4839  .5035  .080
H6'B 1  .3034  .4346  .6209  .080
H6'C 1  .2930  .3997  .4518  .080
C7 1  -.0344(3)  .3006(3)  .4680(10)
                                    .036(2)
C8 1  .0098(4)  .2474(4)  .3620(10)
                                   .049(2)
H8A 1  .0707  .2253  .3871  .080
C9 1  -.0327(4)  .2266(4)  .2250(10)
                                    .055(2)
H9A 1  .0002  .1901  .1534  .080
C10 1 -0.1207(4)  .2572(4)  .1880(10)
                                     .053(2)
H10A 1 -0.1506  .2432  .0923  .080
C11 1 -0.1637(4)  .3099(4)  .2930(10)
                                     .042(2)
C12 1 -0.1224(4)  .3324(3)  .4330(10)
                                     .039(2)
H12A 1 -0.1546  .3702  .5039  .080
N2 1 -0.2567(4)  .3435(4)  .2610(10)
                                    .062(2)
O1 1 -0.2986(3)  .3143(4)  .1480(10)
                                    .088(2)
O2 1 -0.2914(4)  .3974(3)  .3480(10)
                                    .089(2)
_cod_database_code 2004975