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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000626.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_2000626
loop_
_publ_author_name
'Sicheri, F. V.'
'Derry, W. B.'
'Gupta, R. S.'
'Yang, D. S.-C.'
_publ_section_title
;
 Structure of
 5-(2-hydroxyethoxy)-6-[1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1687
_journal_page_last               1689
_journal_paper_doi               10.1107/S0108270192001197
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H20 O5'
_chemical_formula_weight         316.35
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.800(2)
_cell_length_b                   20.071(2)
_cell_length_c                   9.4290(10)
_cell_volume                     3179.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.753
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      1.36(7)
_exptl_crystal_F_000             1344
_cod_data_source_file            br0013.cif
_cod_data_source_block           br0013a
_cod_original_cell_volume        3179.4(5)
_cod_database_code               2000626
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(19) .28860(10) .19862(9) .4709(2)
O(20) .18030(10) .14490(10) .3721(2)
O(21) .39970(10) -.01110(10) .6424(2)
O(22) .4847(2) -.05950(10) .8882(3)
O(23) .51320(10) -.22160(10) .2186(2)
C(1) .2230(2) .2055(2) .3763(4)
C(2) .2320(2) .09840(10) .4315(3)
C(3) .2230(2) .03080(10) .4399(3)
C(4) .28130(10) -.00590(10) .5117(3)
C(5) .34610(10) .02790(10) .5719(3)
C(6) .3543(2) .09740(10) .5621(3)
C(7) .2960(2) .13050(10) .4906(3)
C(8) .4703(2) .01930(10) .6955(3)
C(9) .5187(2) -.0338(2) .7651(4)
C(10) .2762(2) -.08130(10) .5285(3)
C(11) .1944(2) -.1104(2) .4910(4)
C(12) .3409(2) -.11790(10) .4468(3)
C(13) .3952(2) -.15850(10) .5161(3)
C(14) .4526(2) -.19460(10) .4441(3)
C(15) .4568(2) -.18970(10) .2992(3)
C(16) .4039(2) -.14900(10) .2261(3)
C(17) .3463(2) -.11370(10) .2995(3)
C(18) .5607(2) -.2709(2) .2861(4)
H(1A) .24 .22 .28
H(1B) .19 .24 .41
H(3) .18 .01 .40
H(6) .40 .12 .60
H(8A) .50 .04 .62
H(8B) .46 .05 .76
H(9A) .53 -.07 .70
H(9B) .57 -.02 .79
H(10) .28 -.09 .63
H(11A) .19 -.16 .51
H(11B) .18 -.10 .39
H(11C) .15 -.09 .54
H(13) .39 -.16 .62
H(14) .49 -.22 .49
H(16) .41 -.15 .13
H(17) .31 -.09 .25
H(18SA) .59 -.29 .22
H(18B) .59 -.25 .35
H(18C) .53 -.30 .33
H(22) .47 -.02 .95
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) O(19) C(7) 104.4(2)
C(1) O(20) C(2) 104.3(2)
C(5) O(21) C(8) 118.4(2)
C(15) O(23) C(18) 1117.6(2)
O(19) C(1) O(20) 109.1(2)
O(20) C(2) C(3) 128.2(2)
O(20) C(2) C(7) 109.8(2)
C(3) C(2) C(7) 121.9(2)
C(2) C(3) C(4) 118.2(2)
C(3) C(4) C(5) 119.0(2)
C(3) C(4) C(10) 122.2(2)
C(5) C(4) C(10) 118.8(2)
O(21) C(5) C(4) 115.6(2)
O(21) C(5) C(6) 122.4(2)
C(4) C(5) C(6) 122.0(2)
C(5) C(6) C(7) 116.4(2)
O(19) C(7) C(2) 109.8(2)
O(19) C(7) C(6) 127.7(2)
C(2) C(7) C(6) 122.5(2)
O(21) C(8) C(9) 107.7(2)
O(22) C(9) C(8) 114.0(3)
C(4) C(10) C(11) 113.9(2)
C(4) C(10) C(12) 112.7(2)
C(11) C(10) C(12) 109.8(2)
C(10) C(12) C(13) 121.0(2)
C(10) C(12) C(17) 121.4(2)
C(13) C(12) C(17) 117.6(2)
C(12) C(13) C(14) 122.3(2)
C(13) C(14) C(15) 119.2(3)
O(23) C(15) C(14) 123.6(2)
O(23) C(15) C(16) 116.2(2)
C(14) C(15) C(16) 120.2(3)
C(15) C(16) C(17) 120.0(3)
C(12) C(17) C(16) 120.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(19) C(1) 1.424(4)
O(19) C(7) 1.386(3)
O(20) C(1) 1.414(4)
O(20) C(2) 1.393(3)
O(21) C(5) 1.366(3)
O(21) C(8) 1.424(3)
O(22) C(9) 1.393(4)
O(23) C(15) 1.373(3)
O(23) C(18) 1.421(4)
C(2) C(3) 1.368(4)
C(2) C(7) 1.371(4)
C(3) C(4) 1.400(4)
C(4) C(5) 1.402(4)
C(4) C(10) 1.524(4)
C(5) C(6) 1.405(4)
C(6) C(7) 1.362(4)
C(8) C(9) 1.492(4)
C(10) C(11) 1.535(4)
C(10) C(12) 1.522(4)
C(12) C(13) 1.386(4)
C(12) C(17) 1.395(4)
C(13) C(14) 1.384(4)
C(14) C(15) 1.372(4)
C(15) C(16) 1.391(4)
C(16) C(17) 1.385(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 7033100