#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202219.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_2202219
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o854
_journal_page_last  o856
_publ_section_title
;
4-(E)-But-1-enyl-2,6-dimethoxyphenyl nicotinate
;
loop_
_publ_author_name
  'Palusiak, Marcin'
_chemical_name_common
;
4-(E)-But-1-enyl-2,6-dimethoxyphenyl nicotinate
;
_chemical_formula_moiety  'C18 H19 N O4'
_chemical_formula_sum  'C18 H19 N O4'
_chemical_formula_iupac  'C18 H19 N O4'
_chemical_formula_weight  313.34
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.105(2)
_cell_length_b  22.729(3)
_cell_length_c  8.157(3)
_cell_angle_alpha  90.00
_cell_angle_beta  98.47(2)
_cell_angle_gamma  90.00
_cell_volume  1669.7(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.247
_diffrn_ambient_temperature  293(2)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O31 0.20148(16) 0.10903(7) 0.47890(14) 0.0668(4) Uani d . 1 . . O
  O32 0.40686(16) 0.04210(7) 0.65119(16) 0.0737(4) Uani d . 1 . . O
  O30 -0.00077(17) 0.07045(7) 0.56448(16) 0.0771(5) Uani d . 1 . . O
  C35 0.2795(3) 0.19614(10) 0.8588(2) 0.0692(6) Uani d . 1 . . C
  H35 0.2478 0.2307 0.9034 0.083 Uiso calc R 1 . . H
  C3 0.0136(2) 0.07544(8) 0.2751(2) 0.0523(5) Uani d . 1 . . C
  O36 0.10011(19) 0.20604(7) 0.60749(17) 0.0815(5) Uani d . 1 . . O
  C36 0.2110(2) 0.17725(10) 0.7044(2) 0.0618(6) Uani d . 1 . . C
  C33 0.4404(2) 0.11191(10) 0.8818(2) 0.0647(6) Uani d . 1 . . C
  H33 0.5169 0.0901 0.9410 0.078 Uiso calc R 1 . . H
  C34 0.3942(2) 0.16426(10) 0.9475(2) 0.0647(6) Uani d . 1 . . C
  C2 -0.1282(2) 0.05528(10) 0.2252(2) 0.0654(6) Uani d . 1 . . C
  H2 -0.1840 0.0445 0.3070 0.079 Uiso calc R 1 . . H
  N1 -0.1910(2) 0.05014(9) 0.0680(2) 0.0763(6) Uani d . 1 . . N
  C31 0.2591(2) 0.12577(10) 0.6407(2) 0.0594(6) Uani d . 1 . . C
  C32 0.3720(2) 0.09236(10) 0.7276(2) 0.0595(6) Uani d . 1 . . C
  C30 0.0663(2) 0.08356(9) 0.4539(2) 0.0553(5) Uani d . 1 . . C
  C4 0.0996(2) 0.08932(9) 0.1534(2) 0.0637(6) Uani d . 1 . . C
  H4 0.1969 0.1024 0.1815 0.076 Uiso calc R 1 . . H
  C5 0.0366(3) 0.08318(10) -0.0106(2) 0.0705(6) Uani d . 1 . . C
  H5 0.0915 0.0915 -0.0954 0.085 Uiso calc R 1 . . H
  C40 0.4667(3) 0.18770(11) 1.1075(3) 0.0824(7) Uani d . 1 . . C
  H40 0.4261 0.2222 1.1429 0.099 Uiso calc R 1 . . H
  C6 -0.1064(3) 0.06485(10) -0.0462(3) 0.0737(7) Uani d . 1 . . C
  H6 -0.1482 0.0624 -0.1571 0.088 Uiso calc R 1 . . H
  C50 0.5790(3) 0.16676(12) 1.2051(3) 0.0940(8) Uani d . 1 . . C
  H50 0.6169 0.1310 1.1751 0.113 Uiso calc R 1 . . H
  C320 0.5181(3) 0.00505(10) 0.7347(3) 0.0907(8) Uani d . 1 . . C
  H321 0.5313 -0.0284 0.6663 0.136 Uiso calc R 1 . . H
  H322 0.4888 -0.0081 0.8370 0.136 Uiso calc R 1 . . H
  H323 0.6098 0.0264 0.7576 0.136 Uiso calc R 1 . . H
  C60 0.6556(4) 0.19491(14) 1.3645(3) 0.1125(10) Uani d . 1 . . C
  H61 0.7597 0.2010 1.3564 0.135 Uiso calc R 1 . . H
  H62 0.6112 0.2330 1.3787 0.135 Uiso calc R 1 . . H
  C360 0.0277(4) 0.25154(13) 0.6809(3) 0.1189(11) Uani d . 1 . . C
  H361 -0.0492 0.2678 0.6005 0.178 Uiso calc R 1 . . H
  H362 0.0981 0.2817 0.7197 0.178 Uiso calc R 1 . . H
  H363 -0.0153 0.2361 0.7726 0.178 Uiso calc R 1 . . H
  C70 0.6432(4) 0.15872(15) 1.5069(4) 0.1374(12) Uani d . 1 . . C
  H71 0.6926 0.1776 1.6050 0.206 Uiso calc R 1 . . H
  H72 0.6884 0.1212 1.4940 0.206 Uiso calc R 1 . . H
  H73 0.5403 0.1532 1.5166 0.206 Uiso calc R 1 . . H
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
  O31 0.0654(9) 0.0930(11) 0.0419(8) -0.0160(8) 0.0071(7) -0.0082(7)
  O32 0.0762(10) 0.0849(12) 0.0582(9) 0.0032(9) 0.0044(7) -0.0165(8)
  O30 0.0826(11) 0.1025(12) 0.0486(8) -0.0225(9) 0.0173(8) -0.0002(8)
  C35 0.0794(16) 0.0680(16) 0.0594(13) -0.0046(13) 0.0073(12) -0.0046(12)
  C3 0.0557(12) 0.0590(13) 0.0415(11) 0.0010(10) 0.0042(9) -0.0005(9)
  O36 0.0979(12) 0.0818(12) 0.0614(9) 0.0092(10) 0.0011(9) 0.0045(8)
  C36 0.0680(14) 0.0708(17) 0.0451(12) -0.0064(12) 0.0037(11) 0.0020(11)
  C33 0.0633(14) 0.0780(16) 0.0513(12) -0.0075(12) 0.0032(11) -0.0030(11)
  C34 0.0731(15) 0.0707(16) 0.0500(12) -0.0121(13) 0.0082(11) -0.0090(11)
  C2 0.0617(15) 0.0865(18) 0.0483(12) -0.0023(12) 0.0087(10) -0.0025(11)
  N1 0.0656(12) 0.1054(16) 0.0561(11) -0.0040(11) 0.0031(10) -0.0069(10)
  C31 0.0637(14) 0.0765(16) 0.0376(11) -0.0133(12) 0.0065(10) -0.0035(11)
  C32 0.0594(14) 0.0707(16) 0.0495(12) -0.0122(11) 0.0118(10) -0.0076(11)
  C30 0.0589(14) 0.0594(14) 0.0469(12) -0.0027(11) 0.0052(10) -0.0026(10)
  C4 0.0676(14) 0.0746(15) 0.0491(12) -0.0101(12) 0.0095(11) -0.0025(10)
  C5 0.0873(18) 0.0817(17) 0.0432(12) -0.0144(14) 0.0122(11) -0.0019(11)
  C40 0.0931(19) 0.0897(19) 0.0610(14) 0.0007(15) -0.0003(14) -0.0165(13)
  C6 0.0775(17) 0.0890(18) 0.0508(13) -0.0031(14) -0.0029(12) -0.0027(12)
  C50 0.104(2) 0.101(2) 0.0690(17) 0.0065(17) -0.0133(15) -0.0206(14)
  C320 0.0959(19) 0.0915(19) 0.0792(17) 0.0170(16) -0.0057(15) -0.0137(14)
  C60 0.134(3) 0.127(3) 0.0714(17) -0.010(2) -0.0006(17) -0.0137(18)
  C360 0.134(3) 0.119(3) 0.097(2) 0.049(2) -0.0041(18) -0.0084(18)
  C70 0.177(3) 0.154(3) 0.083(2) -0.028(3) 0.028(2) -0.015(2)
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
  O31 C30 . 1.348(2) yes
  O31 C31 . 1.399(2) yes
  O32 C32 . 1.361(2) yes
  O32 C320 . 1.413(2) yes
  O30 C30 . 1.199(2) yes
  C35 C34 . 1.384(3) no
  C35 C36 . 1.389(3) no
  C35 H35 . 0.9300 no
  C3 C2 . 1.373(3) no
  C3 C4 . 1.388(3) no
  C3 C30 . 1.478(3) no
  O36 C36 . 1.356(2) yes
  O36 C360 . 1.407(3) yes
  C36 C31 . 1.378(3) no
  C33 C32 . 1.392(3) no
  C33 C34 . 1.395(3) no
  C33 H33 . 0.9300 no
  C34 C40 . 1.473(3) no
  C2 N1 . 1.330(2) yes
  C2 H2 . 0.9300 no
  N1 C6 . 1.336(3) yes
  C31 C32 . 1.386(3) no
  C4 C5 . 1.383(3) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.357(3) no
  C5 H5 . 0.9300 no
  C40 C50 . 1.291(3) no
  C40 H40 . 0.9300 no
  C6 H6 . 0.9300 no
  C50 C60 . 1.523(3) no
  C50 H50 . 0.9300 no
  C320 H321 . 0.9600 no
  C320 H322 . 0.9600 no
  C320 H323 . 0.9600 no
  C60 C70 . 1.441(4) no
  C60 H61 . 0.9700 no
  C60 H62 . 0.9700 no
  C360 H361 . 0.9600 no
  C360 H362 . 0.9600 no
  C360 H363 . 0.9600 no
  C70 H71 . 0.9600 no
  C70 H72 . 0.9600 no
  C70 H73 . 0.9600 no