Crystallography Open Database

Information card for entry 1547480

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Structure parameters

Formula	C18 H22 O4
Calculated formula	C18 H22 O4
SMILES	O=C1C[C@@]2([C@H](C1)[C@]13CC(=O)C=C[C@H]1[C@@]3(CC12OCCO1)C)C
Title of publication	Enantioselective Synthesis of the 5-6-7 Carbocyclic Core of the Gagunin Diterpenoids
Authors of publication	Shibuya, Grant M.; Enquist, John A., Jr.; Stoltz, Brian M.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Pages of publication	3480 - 3483
a	7.1115 ± 0.0003 Å
b	8.2413 ± 0.0004 Å
c	26.074 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1528.15 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0605
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	2.066
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547480.cif
201510	2017-09-29	cif/ Adding structures of 1547480 via cif-deposit CGI script.	1547480.cif