Crystallography Open Database

Information card for entry 4126766

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Structure parameters

Common name	MLC-VI-120
Chemical name	maimone98
Formula	C15 H18 O5
Calculated formula	C15 H18 O5
SMILES	[C@H]1(CC[C@@]23[C@@]4(COC(=O)C(=C4C[C@@]12CC(=O)O3)O)C)C
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	7.1443 ± 0.0003 Å
b	12.9075 ± 0.0005 Å
c	14.265 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1315.45 ± 0.09 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	0.03
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
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.	4126766.cif
204147	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4126766.cif
203592	2017-11-27	cif/ Adding structures of 4126766 via cif-deposit CGI script.	4126766.cif