#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007287.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_2007287
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  695
_journal_page_last  697
_publ_section_title
;
(E)-1-(3-Methoxy-4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)ethene
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Mullica, Donald F.'
  'Pinney, Kevin G.'
  'Mejia, Pilar'
  'Rosenquist, Brent E.'
  'Sappenfield, Eric L.'
_chemical_name_common
;
Trans-3-methoxy-4-nitro-3'4'5'-trimethoxy stilbene
;
_chemical_formula_moiety  'C18 H19 N1 O6'
_chemical_formula_sum            'C18 H19 N O6'
_[local]_cod_chemical_formula_sum_orig 'C18 H19 N1 O6'
_chemical_formula_structural  'C18 H19 N1 O6'
_chemical_formula_weight  345.3
_chemical_melting_point  '187-188'
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  'x+1/2,-y+1/2,z+1/2'
  '-x+1/2,y+1/2,-z+1/2'
_cell_length_a  11.027(3)
_cell_length_b  12.1065(12)
_cell_length_c  13.199(3)
_cell_angle_alpha  90.00
_cell_angle_beta  106.45(2)
_cell_angle_gamma  90.00
_cell_volume  1689.9(6)
_cell_formula_units_z  4
_cell_measurement_temperature  292
_exptl_crystal_density_diffrn  1.36
_diffrn_ambient_temperature  292
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .0117(2)  .6123(2)  -.2933(2)  .0410(10)
  Uani d . . ? C
  C2  -.0765(2)  .5528(2)  -.3712(2)  .0450(10)
  Uani d . . ? C
  H2  -.0979(2)  .4786(2)  -.3571(2)  .080 Uiso c C2 RT ? H
  C3  -.1329(2)  .6004(2)  -.4687(2)  .0440(10)
  Uani d . . ? C
  C4  -.1045(2)  .7089(2)  -.4887(2)  .0430(10)
  Uani d . . ? C
  C5  -.0169(2)  .7687(2)  -.4115(2)  .0440(10)
  Uani d . . ? C
  C6  .0414(2)  .7203(2)  -.3146(2)  .0440(10)
  Uani d . . ? C
  H6  .1026(2)  .7614(2)  -.2619(2)  .080 Uiso c C6 RT ? H
  C7  .0757(2)  .5678(2)  -.1887(2)  .0440(10)
  Uani d . . ? C
  H7  .1454(2)  .6103(2)  -.1469(2)  .080 Uiso c . . ? H
  C8  .0492(2)  .4760(2)  -.1444(2)  .0410(10)
  Uani d . . ? C
  H8  -.0187(2)  .4308(2)  -.1852(2)  .080 Uiso c C8 RT ? H
  C9  .1166(2)  .4384(2)  -.0373(2)  .0390(10)
  Uani d . . ? C
  C10  .0852(2)  .3367(2)  -.00290(10)
  .0390(10)
  Uani d . . ? C
  H10  .0196(2)  .2935(2)  -.04940(10)
  .080 Uiso c C10 RT ? H
  C11  .1460(2)  .2959(2)  .0969(2)  .0390(10)
  Uani d . . ? C
  C12  .2432(2)  .3599(2)  .1628(2)  .0410(10)
  Uani d . . ? C
  C13  .2715(2)  .4635(2)  .1297(2)  .0510(10)
  Uani d . . ? C
  H13  .3358(2)  .5078(2)  .1763(2)  .080 Uiso c C13 RT ? H
  C14  .2095(2)  .5030(2)  .0320(2)  .0490(10)
  Uani d . . ? C
  H14  .2292(2)  .5750(2)  .0108(2)  .080 Uiso c C14 RT ? H
  C15  -.2395(3)  .4356(2)  -.5407(2)  .068(2) Uani d . . ? C
  H15A  -.3012(3)  .4100(2)  -.6032(2)  .080 Uiso c C15 RT ? H
  H15B  -.2700(3)  .4233(2)  -.4803(2)  .080 Uiso c C15 RT ? H
  H15C  -.1618(3)  .3960(2)  -.5319(2)  .080 Uiso c C15 RT ? H
  O1  -.2183(2)  .54910(10)
  -.55030(10)
  .0570(10)
  Uani d . . ? O
  C16  -.0993(3)  .7431(3)  -.6619(2)  .070(2) Uani d . . ? C
  H16A  -.1454(3)  .7787(3)  -.7263(2)  .080 Uiso c C16 RT ? H
  H16B  -.0921(3)  .6656(3)  -.6747(2)  .080 Uiso c C16 RT ? H
  H16C  -.0164(3)  .7749(3)  -.6374(2)  .080 Uiso c C16 RT ? H
  O2  -.1640(2)  .75770(10)
  -.58460(10)
  .0540(10)
  Uani d . . ? O
  C17  .0981(3)  .9367(2)  -.3642(2)  .065(2) Uani d . . ? C
  H17A  .1050(3) 1.0086(2)  -.3928(2)  .080 Uiso c C17 RT ? H
  H17B  .1783(3)  .8998(2)  -.3491(2)  .080 Uiso c C17 RT ? H
  H17C  .0735(3)  .9441(2)  -.3003(2)  .080 Uiso c C17 RT ? H
  O3  .0059(2)  .87410(10)
  -.43870(10)
  .0570(10)
  Uani d . . ? O
  C18  .0002(2)  .1465(2)  .0779(2)  .061(2) Uani d . . ? C
  H18A  -.0096(2)  .0788(2)  .1127(2)  .080 Uiso c C18 RT ? H
  H18B  .0020(2)  .1308(2)  .0071(2)  .080 Uiso c C18 RT ? H
  H18C  -.0695(2)  .1947(2)  .0761(2)  .080 Uiso c C18 RT ? H
  O4  .1156(2)  .19870(10)
  .13420(10)
  .0520(10)
  Uani d . . ? O
  N  .3179(2)  .3227(2)  .2657(2)  .0540(10)
  Uani d . . ? N
  O5  .3055(3)  .2336(2)  .2974(2)  .115(2) Uani d . . ? O
  O6  .3957(3)  .3836(2)  .3185(2)  .132(2) Uani d . . ? O
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
_atom_site_aniso_type_symbol
  C1  .0420(10)
  .0410(10)
  .0360(10)
  .0064(9)  .0110(9)  .0055(8) C
  C2  .0460(10)
  .0400(10)
  .0440(10)
  .0034(9)  .0108(10)  .0075(9) C
  C3  .0400(10)
  .0460(10)
  .0400(10)
  .0066(9)  .0054(9)  .0001(9) C
  C4  .0430(10)
  .0460(10)
  .0360(10)
  .0121(10)  .0083(9)  .0086(9) C
  C5  .0470(10)
  .0400(10)
  .0420(10)
  .0078(9)  .0136(9)  .0093(9) C
  C6  .0470(10)
  .0430(10)
  .0390(10)
  .0030(10)  .0097(9)  .0046(9) C
  C7  .0440(10)
  .0430(10)
  .0390(10)
  .0029(9)  .0076(9)  .0039(9) C
  C8  .0410(10)
  .0450(10)
  .0330(10)
  .0009(9)  .0068(9)  .0022(9) C
  C9  .0370(10)
  .0420(10)
  .0340(10)
  .0038(9)  .0075(8)  .0011(9) C
  C10  .0430(10)
  .0390(10)
  .0310(10)
  -.0003(9)  .0060(8)  -.0009(8) C
  C11  .0420(10)
  .0380(10)
  .0350(10)
  .0052(9)  .0095(8)  .0018(8) C
  C12  .0400(10)
  .0480(10)
  .0300(10)
  .0046(9)  .0031(8)  .0028(9) C
  C13  .0460(10)
  .0570(10)
  .0410(10)
  -.0130(10)
  -.0009(10)  .0000(10)
  C
  C14  .0510(10)
  .0470(10)
  .0420(10)
  -.0090(10)
  .0053(10)  .0088(10) C
  C15  .064(2)  .061(2)  .067(2)  -.0080(10)
  .0030(10)
  -.0050(10)
  C
  O1  .0570(10)
  .0540(10)
  .0484(9)  .0004(8)  -.0046(8)  .0025(7) O
  C16  .079(2)  .085(2)  .0400(10)
  .0160(10)
  .0180(10)
  .0140(10)
  C
  O2  .0557(9)  .0600(10)
  .0391(8)  .0175(8)  .0063(7)  .0155(7) O
  C17  .074(2)  .0510(10)
  .063(2)  -.0120(10)
  .0120(10)
  .0110(10)
  C
  O3  .0690(10)
  .0420(9)  .0517(9)  -.0002(8)  .0085(8)  .0152(7) O
  C18  .072(2)  .0510(10)
  .0500(10)
  -.0180(10)
  .0100(10)
  .0050(10)
  C
  O4  .0660(10)
  .0434(9)  .0389(8)  -.0071(7)  .0020(7)  .0086(7) O
  N  .0500(10)
  .0610(10)
  .0430(10)
  .0010(10)
  -.0016(9)  .0090(10)
  N
  O5  .123(2)  .087(2)  .099(2)  -.0240(10)
  -.0520(10)
  .0510(10)
  O
  O6  .171(2)  .114(2)  .0700(10)
  -.062(2)  -.067(2)  .0270(10)
  O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.398(3) yes
  C1 C6 . 1.395(3) yes
  C1 C7 . 1.464(3) yes
  C2 C3 . 1.386(3) yes
  C2 H2 .  .960 ?
  C3 C4 . 1.393(3) yes
  C3 O1 . 1.364(2) yes
  C4 C5 . 1.392(3) yes
  C4 O2 . 1.383(2) yes
  C5 C6 . 1.387(3) yes
  C5 O3 . 1.368(3) yes
  C6 H6 .  .960 ?
  C7 C8 . 1.326(3) yes
  C7 H7 .  .960 ?
  C8 C9 . 1.470(3) yes
  C8 H8 .  .960 ?
  C9 C10 . 1.390(3) yes
  C9 C14 . 1.403(3) yes
  C10 C11 . 1.388(3) yes
  C10 H10 .  .960 ?
  C11 C12 . 1.407(3) yes
  C11 O4 . 1.354(3) yes
  C12 C13 . 1.393(3) yes
  C12 N . 1.446(3) yes
  C13 C14 . 1.363(3) yes
  C13 H13 .  .960 ?
  C14 H14 .  .960 ?
  O1 C15 . 1.405(3) yes
  C15 H15A .  .960 ?
  C15 H15B .  .960 ?
  C15 H15C .  .960 ?
  O2 C16 . 1.412(4) yes
  C16 H16A .  .960 ?
  C16 H16B .  .960 ?
  C16 H16C .  .960 ?
  O3 C17 . 1.417(3) yes
  C17 H17A .  .960 ?
  C17 H17B .  .960 ?
  C17 H17C .  .960 ?
  O4 C18 . 1.427(3) yes
  C18 H18A .  .960 ?
  C18 H18B .  .960 ?
  C18 H18C .  .960 ?
  N O5 . 1.179(3) yes
  N O6 . 1.194(3) yes
_cod_database_code 2007287