Crystallography Open Database

Information card for entry 1508557

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Structure parameters

Formula	C15 H28 O4
Calculated formula	C15 H28 O4
SMILES	O=C1CC([C@H]2[C@@](C1)(C)[C@H]([C@](O)(CC2)C)CO)(C)C.O
Title of publication	Sesquiterpenoids from the mangrove-derived endophytic fungus Diaporthe sp.
Authors of publication	Zang, Le Yun; Wei, Wei; Guo, Ye; Wang, Ting; Jiao, Rui Hua; Ng, Seik Weng; Tan, Ren Xiang; Ge, Hui Ming
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	10
Pages of publication	1744 - 1749
a	7.9289 ± 0.0002 Å
b	9.7894 ± 0.0002 Å
c	19.0738 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1480.49 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508557.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508557.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508557.cif
72055	2013-01-21	cif/ Adding structures of 1508557 via cif-deposit CGI script.	1508557.cif