Crystallography Open Database

Information card for entry 4126767

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Structure parameters

Common name	KH_LIT2_majucin
Formula	C15 H20 O8
Calculated formula	C15 H20 O8
SMILES	[C@@H]1([C@@]2([C@@]3(C)[C@](C(=O)OC3)([C@H]3C[C@@]2([C@H](C(=O)O3)O)[C@H](C)C1)O)O)O
Title of publication	Total Syntheses of (-)-Majucin and (-)-Jiadifenoxolane A, Complex Majucin-Type Illicium Sesquiterpenes.
Authors of publication	Condakes, Matthew L.; Hung, Kevin; Harwood, Stephen; Maimone, Thomas J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	6.9941 ± 0.0003 Å
b	12.1369 ± 0.0006 Å
c	16.1722 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1372.8 ± 0.11 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	0.031
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126767.cif
203593	2017-11-27	cif/ Adding structures of 4126767 via cif-deposit CGI script.	4126767.cif