Crystallography Open Database

Information card for entry 4126769

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Structure parameters

Common name	MC001
Formula	C15 H20 O6
Calculated formula	C15 H20 O6
SMILES	[C@H]1(C(=O)OC[C@]2(C)[C@@]1(C[C@@]13[C@H](C)CC[C@@]21OC(=O)C3)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	9.1952 ± 0.0003 Å
b	7.0323 ± 0.0002 Å
c	11.6867 ± 0.0004 Å
α	90°
β	110.96 ± 0.002°
γ	90°
Cell volume	705.7 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0355
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4126769.cif
203595	2017-11-27	cif/ Adding structures of 4126769 via cif-deposit CGI script.	4126769.cif