Crystallography Open Database

Information card for entry 1558319

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Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O=C1O[C@](C)([C@@H]2[C@@H](/C=C/C(=O)C)C(C)(C2)C)CC1
Title of publication	A Concise Bioinspired Semisynthesis of Rumphellaones A-C and Their C-8 Epimers from β-Caryophyllene.
Authors of publication	Stakanovs, Georgijs; Mishnev, Anatoly; Rasina, Dace; Jirgensons, Aigars
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	6
Pages of publication	2004 - 2009
a	5.8085 ± 0.0003 Å
b	7.3835 ± 0.0004 Å
c	33.4086 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1432.8 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0312
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558319.cif
253727	2020-07-04	cif/ Updating files of 1558318, 1558319 Original log message: Adding full bibliography for 1558318--1558319.cif.	1558319.cif
253182	2020-06-17	cif/ Adding structures of 1558319 via cif-deposit CGI script.	1558319.cif