Crystallography Open Database

Information card for entry 4126768

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Structure parameters

Common name	mc002
Formula	C15 H20 O6
Calculated formula	C15 H20 O6
SMILES	C1(=O)C[C@@]23[C@@](CC[C@H]2C)([C@]2(C)COC(=O)[C@@]2([C@@H](C3)O)O)O1
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	8.8553 ± 0.0009 Å
b	8.9979 ± 0.0009 Å
c	17.3614 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1383.3 ± 0.2 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	0.0319
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4126768.cif
203594	2017-11-27	cif/ Adding structures of 4126768 via cif-deposit CGI script.	4126768.cif