Crystallography Open Database

Information card for entry 1555045

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Structure parameters

Formula	C12 H14 O3
Calculated formula	C12 H14 O3
SMILES	[C@H]12CCCC[C@]34[C@H](CC=C([C@@H]13)C(=O)O2)O4.[C@@H]12CCCC[C@@]34[C@@H](CC=C([C@H]13)C(=O)O2)O4
Title of publication	Stereoselective Total Syntheses of Guanacastepenes N and O.
Authors of publication	Peng, Shao-Zheng; Sha, Chin-Kang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3486 - 3489
a	12.324 ± 0.001 Å
b	7.8713 ± 0.0006 Å
c	10.6532 ± 0.0008 Å
α	90°
β	92.217 ± 0.001°
γ	90°
Cell volume	1032.65 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555045.cif
238293	2019-11-24	cif/ Adding structures of 1555045 via cif-deposit CGI script.	1555045.cif