Crystallography Open Database

Information card for entry 2003829

2003828 << 2003829 >> 2003830

Preview

Coordinates	2003829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 O4
Calculated formula	C27 H40 O4
SMILES	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
Title of publication	Scalaradial, a Sesterterpenoid Metabolite from the Marine Sponge Cacospongia mollior
Authors of publication	Puliti, R.; Mattia, C. A.; Mazzarella, L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	8
Pages of publication	1703 - 1707
a	12.139 ± 0.003 Å
b	14.635 ± 0.003 Å
c	27.951 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4966 ± 2 Å³
Cell temperature	293 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
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.039
Goodness-of-fit parameter for significantly intense reflections	0.89
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175356 (current)	2016-02-01	cif/ (antanas@echidna.ibt.lt) Updating bibliography for entries 2003829, 5000256 and marking entry 5000256 as a duplicate of entry 2003829.	2003829.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2003829.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2003829.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.	2003829.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2003829.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/'	2003829.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2003829.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.	2003829.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)	2003829.cif