Crystallography Open Database

Information card for entry 8100124

Preview

Coordinates	8100124.cif
External links	ChemSpider; PubChem

Structure parameters

Formula	C21 H34 O4
Calculated formula	C21 H34 O4
SMILES	O[C@@H]([C@@H]1C[C@]23[C@H]([C@@]4(C)[C@H](CC2)[C@](C(=O)O)(CCC4)C)CC[C@@H]1C3)OC
Title of publication	Crystal structure of ent-(16R,17R)-17-hydroxy-17-methoxykauran-19- oic acid, C~21~H~34~O~4~
Authors of publication	Nascimento, M. C. B. S.; Santos, G. L.; Malta, V. R. S.; De Simone, C. A.; Pereira, M. A.; Conserva, L. M.; Anselmo, A. M.; Braz-Filho, R.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	3
Pages of publication	285 - 286
a	8.4324 ± 0.0002 Å
b	10.7639 ± 0.0002 Å
c	21.1593 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1920.53 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8100124.cif
202018	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100124.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100124.cif
107141	2014-03-18	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100124.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100124.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100124.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100124.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100124.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100124.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100124.cif