Crystallography Open Database

Information card for entry 1518293

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Structure parameters

Formula	C17 H26 O3
Calculated formula	C17 H26 O3
SMILES	O[C@]1([C@H]2[C@H](OC(=O)C)C[C@@H]([C@@]32CC=C([C@H](C1)C3)C)C)C
Title of publication	Penicibilaenes A and B, Sesquiterpenes with a Tricyclo[6.3.1.0(1,5)]dodecane Skeleton from the Marine Isolate of Penicillium bilaiae MA-267.
Authors of publication	Meng, Ling-Hong; Li, Xiao-Ming; Liu, Yang; Wang, Bin-Gui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6052
a	6.9819 ± 0.0007 Å
b	7.4115 ± 0.0006 Å
c	15.405 ± 0.0011 Å
α	90°
β	93.279 ± 0.006°
γ	90°
Cell volume	795.85 ± 0.12 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	0.1264
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518293.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.	1518293.cif
131546	2015-02-08	cif/ Updating files of 1518292, 1518293 Original log message: Adding full bibliography for 1518292--1518293.cif.	1518293.cif
127764	2014-11-21	cif/ Adding structures of 1518293 via cif-deposit CGI script.	1518293.cif