#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000924.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000924
loop_
_publ_author_name
'Prince, P.'
'Evans, K. L.'
'Fronczek, F. R.'
'Gandour, R. D.'
_publ_section_title
;
 Methyl 8-[(2,6-dimethoxyphenyl)ethynyl]-7-methoxy-2-naphthoate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              936
_journal_page_last               938
_journal_paper_doi               10.1107/S0108270191011277
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C23 H20 O5'
_chemical_formula_weight         376.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0784(8)
_cell_length_b                   12.1106(8)
_cell_length_c                   22.721(2)
_cell_volume                     1947.7(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.70
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             792
_cod_data_source_file            st0538.cif
_cod_data_source_block           st0538a
_cod_original_cell_volume        1947.7(5)
_cod_database_code               2000924
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .5428(2) .65710(10) .55794(5)
O2 1.05840(10) .58380(10) .67857(5)
O3 .3270(2) .82880(10) .69620(5)
O4 1.1419(2) .6153(2) .93953(5)
O5 1.1459(2) .57310(10) .84435(5)
C1 .7131(2) .60650(10) .56188(6)
C2 .7969(3) .5457(2) .51703(6)
C3 .9718(3) .4984(2) .52680(7)
C4 1.0656(2) .5092(2) .57902(8)
C5 .9822(2) .56920(10) .62434(6)
C6 .8041(2) .61800(10) .61616(5)
C7 .7180(2) .67460(10) .66471(5)
C8 .6499(2) .71580(10) .70694(5)
C9 .5614(2) .76040(10) .75789(6)
C10 .3907(2) .81710(10) .75205(6)
C11 .2956(2) .85760(10) .80202(8)
C12 .3697(2) .8423(2) .85671(7)
C13 .5425(2) .78690(10) .86500(3)
C14 .6222(3) .7717(2) .92149(6)
C15 .7881(3) .7192(2) .92882(6)
C16 .8888(2) .67740(10) .87949(6)
C17 .8159(2) .69010(10) .82375(5)
C18 .6422(2) .74550(10) .81502(5)
C19 1.0701(2) .62000(10) .89170(6)
C20 .4430(3) .6527(2) .50352(8)
C21 1.2475(2) .5493(2) .68799(9)
C22 .1435(3) .8723(2) .68750(10)
C23 1.3178(3) .5103(2) .85380(10)
H2 .729(3) .543(2) .4780(9)
H3 1.033(3) .451(2) .4920(10)
H4 1.190(3) .479(2) .5866(8)
H11 .177(3) .897(2) .7950(9)
H12 .295(3) .868(2) .8899(9)
H14 .543(3) .797(2) .9570(8)
H15 .851(3) .707(2) .9665(8)
H17 .879(2) .666(2) .7901(7)
H20a .507 .696 .475
H20b .437 .578 .490
H20c .319 .680 .509
H21a 1.298 .584 .722
H21b 1.249 .471 .693
H21c 1.322 .569 .655
H22a .106 .864 .648
H22b .057 .835 .712
H22c .144 .949 .697
H23a 1.420 .559 .862
H23b 1.301 .462 .886
H23c 1.345 .468 .820
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.365(2)
O1 C20 1.425(2)
O2 C5 1.357(2)
O2 C21 1.419(2)
O3 C10 1.354(2)
O3 C22 1.415(2)
O4 C19 1.201(2)
O5 C19 1.330(2)
O5 C23 1.451(2)
C1 C2 1.390(2)
C1 C6 1.398(2)
C2 C3 1.382(3)
C3 C4 1.366(2)
C4 C5 1.392(2)
C5 C6 1.405(2)
C6 C7 1.434(2)
C7 C8 1.184(2)
C8 C9 1.423(2)
C9 C10 1.396(2)
C9 C18 1.430(2)
C10 C11 1.408(2)
C11 C12 1.362(2)
C12 C13 1.407(2)
C13 C14 1.414(2)
C13 C18 1.428(2)
C14 C15 1.346(3)
C15 C16 1.421(2)
C16 C17 1.377(2)
C16 C19 1.486(2)
C17 C18 1.411(2)
C2 H2 1.01(2)
C3 H3 1.06(2)
C4 H4 0.97(2)
C11 H11 0.98(2)
C12 H12 0.97(2)
C14 H14 1.03(2)
C15 H15 0.97(2)
C17 H17 0.93(2)
