Crystallography Open Database

Information card for entry 1504234

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Structure parameters

Formula	C18 H26 O3
Calculated formula	C18 H26 O3
SMILES	O1[C@@]23[C@]4([C@@H](CCC(=C2)C(C)C)C)[C@@H](C[C@H]([C@]3(O)C)C4)C1=O
Title of publication	Nanolobatolide, a new C18 metabolite from the Formosan soft coral Sinularia nanolobata.
Authors of publication	Tseng, Yen-Ju; Wen, Zhi-Hong; Dai, Chang-Feng; Chiang, Michael Y.; Sheu, Jyh-Horng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	5030 - 5032
a	6.7635 ± 0.0011 Å
b	13.1016 ± 0.0023 Å
c	9.4936 ± 0.0016 Å
α	90°
β	99.898 ± 0.014°
γ	90°
Cell volume	828.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504234.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.	1504234.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504234.cif
39525	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504234 via cif-deposit CGI script.	1504234.cif