Crystallography Open Database

Information card for entry 7155830

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Structure parameters

Formula	C31 H58 O3 Si2
Calculated formula	C31 H58 O3 Si2
SMILES	[C@H]1([C@@H](C(=C[C@@]2([C@@H](C[C@H]([C@@H]([C@@H]12)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)C)C)C(=C(C)C)C)C=O
Title of publication	Synthesis of the Octahydronaphthalene Core of Nahuoic Acid A via a B(C6F5)3-Catalyzed Intramolecular Diels-Alder (IMDA) Reaction
Authors of publication	Guillade, Lucía; Gónzalez Pérez, Adán B; R. de LERA, Angel
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	7.4726 ± 0.0006 Å
b	20.1154 ± 0.0016 Å
c	23.4601 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3526.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0863
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1881
Weighted residual factors for all reflections included in the refinement	0.2039
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155830.cif
199835	2017-08-18	cif/ Adding structures of 7155830, 7155831 via cif-deposit CGI script.	7155830.cif