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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/2/00/03/2000374.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_2000374
loop_
_publ_author_name
'Rodr\'iguez, M. L.'
'Brito B, I.'
'Gonz\'alez, A. G.'
'Almonacid, L. N.'
'P\'erez, C.'
'Trujillo, J. M.'
_publ_section_title
;
 Structure of a new C~13~-norisoprenoid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2192
_journal_page_last               2194
_journal_paper_doi               10.1107/S0108270192002610
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H24 O3'
_chemical_formula_weight         228.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7460(10)
_cell_length_b                   7.7120(10)
_cell_length_c                   12.620(10)
_cell_volume                     640.1(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.621
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_F_000             252
_cod_data_source_file            al0522.cif
_cod_data_source_block           al0522a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000374
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 -.1982(9) -.5003 -.6508(3) .032(2)
O2 .0070(8) -.0703(7) -.5691(3) .028(2)
O3 -1.0094(9) .2017(7) -.7241(3) .035(2)
C1 -.4152(13) -.1971(9) -.8074(4) .021(3)
C2 -.1972(13) -.2704(9) -.782840 .025(3)
C3 -.1067(12) -.3344(9) -.6679(5) .022(3)
C4 -.1433(13) -.2047(9) -.5812(5) .029(3)
C5 -.3649(12) -.1357(9) -.6027(4) .019(3)
C6 -.4316(13) -.0589(8) -.7186(4) .019(3)
C7 -.6367(12) .0220(10) -.7344(5) .023(3)
C8 -.6787(14) .1836(9) -.7695(5) .028(3)
C9 -.8777(13) .2747(9) -.7888(5) .028(3)
C10 -.9875(16) .2717(14) -.9067(6) .057(4)
C11 -.5746(14) -.3414(10) -.8118(5) .035(3)
C12 -.4543(14) -.1108(10) -.9185(5) .035(3)
C13 -.3887(15) -.0054(11) -.5159(5) .037(3)
H(O1) -.167 -.570 -.582 ?
H(O2) -.004 -.009 -.641 ?
H(O3) -.941 .211 -.645 ?
H2a -.102 -.175 -.799 ?
H2b -.190 -.368 -.835 ?
H3 .048 -.353 -.660 ?
H4 -.129 -.265 -.509 ?
H5 -.462 -.235 -.598 ?
H6 -.334 .035 -.729 ?
H7 -.758 -.049 -.717 ?
H8 -.557 .247 -.788 ?
H9 -.846 .398 -.764 ?
H10a -1.119 .336 -.921 ?
H10b -1.023 .144 -.932 ?
H10c -.899 .318 -.954 ?
H11a -.551 -.404 -.741 ?
H11b -.720 -.295 -.827 ?
H11c -.567 -.424 -.871 ?
H12a -.601 -.063 -.936 ?
H12b -.361 -.012 -.921 ?
H12c -.446 -.196 -.978 ?
H13a -.299 .094 -.513 ?
H13b -.536 .037 -.527 ?
H13c -.358 -.065 -.441 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 C4 C5 113.7(8)
C4 C5 C13 110.6(7)
C4 C5 C6 111.2(8)
C6 C5 C13 111.8(7)
C1 C6 C5 111.2(6)
C5 C6 C7 110.7(6)
C1 C6 C7 113.6(6)
C6 C7 C8 124.0(10)
C7 C8 C9 127.9(9)
O3 C9 C8 111.6(7)
C8 C9 C10 112.5(8)
O3 C9 C10 108.8(9)
C11 C1 C12 107.9(7)
C6 C1 C12 109.6(7)
C6 C1 C11 111.0(7)
C2 C1 C12 108.0(8)
C2 C1 C11 111.7(8)
C2 C1 C6 108.7(7)
C1 C2 C3 118.2(8)
O1 C3 C2 109.4(7)
C2 C3 C4 111.8(7)
O1 C3 C4 109.0(7)
O2 C4 C3 108.9(8)
C3 C4 C5 113.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C3 C4 1.546(10)
C4 C5 1.556(13)
C5 C6 1.553(9)
C5 C13 1.525(11)
C6 C7 1.494(13)
C7 C8 1.335(11)
C8 C9 1.490(13)
C9 C10 1.511(10)
O1 C3 1.460(9)
O2 C4 1.438(10)
O3 C9 1.452(11)
C1 C2 1.545(13)
C1 C6 1.572(10)
C1 C11 1.544(12)
C1 C12 1.524(9)
C2 C3 1.528(9)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10561345