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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/2/00/05/2000561.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_2000561
loop_
_publ_author_name
'Bocelli, G.'
'Cantoni, A.'
_publ_section_title
;
 2-Menthyl (2-hydroxyphenyl)glycolate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1880
_journal_page_last               1881
_journal_paper_doi               10.1107/S0108270192002324
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H26 O4'
_chemical_formula_weight         306.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.686(2)
_cell_length_b                   5.874(2)
_cell_length_c                   11.030(3)
_cell_volume                     880.8(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.614
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_F_000             332
_cod_data_source_file            pa0237.cif
_cod_data_source_block           pa0237a
_cod_original_cell_volume        880.8
_cod_database_code               2000561
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .8482(2) -.1551(7) .6177(3) .1034(10)
O2 .96010(10) .1923 .5682(2) .0745(7)
O3 .9231(2) .0367(7) .3375(2) .0881(8)
O4 .81250(10) .3124(6) .29030(10) .0575(5)
C1 .7810(2) .2103(6) .5457(2) .0537(6)
C2 .7721(2) -.0004(7) .6014(3) .0692(9)
C3 .6831(3) -.0662(8) .6406(4) .0875(13)
C4 .6029(2) .0746(9) .6236(3) .0843(11)
C5 .6104(2) .2839(10) .5696(3) .0843(12)
C6 .6995(2) .3509(8) .5309(2) .0683(9)
C7 .8756(2) .2847(7) .4972(2) .0565(6)
C8 .87470(10) .1962(6) .3670(2) .0537(6)
C9 .7993(2) .2398(7) .1623(2) .0536(7)
C10 .6903(2) .2573(6) .1175(2) .0537(7)
C11 .6778(2) .1952(8) -.0186(3) .0677(10)
C12 .7393(2) .3473(10) -.0911(2) .0781(11)
C13 .8485(2) .3342(10) -.0444(3) .0771(12)
C14 .8618(2) .3913(8) .0915(2) .0666(9)
C15 .9098(3) .4881(7) -.1161(4) .132(3)
C16 .6240(2) .1290(7) .1976(3) .0649(8)
C17 .6439(4) -.1260(9) .2041(6) .1033(18)
C18 .5153(2) .1698(10) .1550(4) .0894(14)
H101 .914(3) -.081(10) .619(4) .144(13)
H102 .977(5) .321(16) .600(6) .174(16)
H3 .675(3) -.236(7) .672(3) .077(9)
H4 .543(3) .009(9) .657(3) .087(10)
H5 .549(3) .403(9) .553(4) .101(12)
H6 .709(3) .497(9) .485(3) .083(10)
H7 .875(2) .446(6) .500(3) .055(7)
H9 .816(2) .091(6) .158(3) .052(7)
H10 .670(3) .435(7) .116(3) .75(10)
H11A .696(3) .076(8) -.023(3) .63(10)
H11B .608(3) .201(8) -.050(3) .83(10)
H12A .724(4) .529(13) -.084(5) .116(16)
H12B .734(3) .302(9) -.172(4) .883(11)
H13 .866(2) .194(7) -.047(3) .59(9)
H14A .840(3) .547(9) .118(4) .91(12)
H14B .933(2) .357(7) .118(3) .70(8)
H15A .974(4) .530(11) -.081(4) .107(14)
H15B .882(4) .426(14) -.197(6) .160(15)
H15C .880(6) .674(15) -.090(8) .198(15)
H16 .645(3) .196(8) .282(3) .75(10)
H17A .705(3) -.174(9) .228(3) .91(11)
H17B .597(3) -.212(11) .266(5) .120(15)
H17C .634(5) -.203(15) .144(6) .144(15)
H18A .494(3) .104(8) .074(3) .82(10)
H18B .484(4) .100(12) .232(5) .123(15)
H18C .506(4) .373(15) .157(5) .120(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C2 1.378(5)
O2 C7 1.427(3)
O3 C8 1.213(5)
O4 C8 1.319(3)
O4 C9 1.466(3)
C1 C2 1.393(5)
C1 C6 1.382(5)
C1 C7 1.521(4)
C2 C3 1.393(5)
C3 C4 1.370(6)
C4 C5 1.375(7)
C5 C6 1.394(4)
C7 C8 1.526(4)
C9 C10 1.520(4)
C9 C14 1.512(5)
C10 C11 1.535(4)
C10 C16 1.535(5)
C11 C12 1.517(6)
C12 C13 1.526(4)
C13 C14 1.526(4)
C13 C15 1.516(8)
C16 C17 1.523(7)
C16 C18 1.526(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15363141