Crystallography Open Database

Information card for entry 1502812

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Structure parameters

Formula	C18 H28 O3
Calculated formula	C18 H28 O3
SMILES	C1C(=O)C(=C([C@]2(CC[C@@H]3[C@@]([C@@H]12)(CC[C@](C3)(C)O)C)C)C)O
Title of publication	Dolabranes from the Chinese Mangrove,Ceriops tagal
Authors of publication	Hu, Wei-Min; Li, Min-Yi; Li, Jun; Xiao, Qiang; Feng, Gang; Wu, Jun
Journal of publication	Journal of Natural Products
Year of publication	2010
Journal volume	73
Journal issue	10
Pages of publication	1701
a	7.6054 ± 0.0003 Å
b	10.8888 ± 0.0004 Å
c	38.7397 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3208.2 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0427
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1502812.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.	1502812.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502812.cif
36771	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502812 via cif-deposit CGI script.	1502812.cif