Crystallography Open Database

Information card for entry 7117460

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Structure parameters

Chemical name	1-(Naphthalen-2-yl)-2-((2R,4R)-2-pentyl-1,3-dioxan-4-yl)ethanone
Formula	C21 H26 O3
Calculated formula	C21 H26 O3
SMILES	O1[C@@H](CC(=O)c2cc3c(cc2)cccc3)CCO[C@H]1CCCCC
Title of publication	A chiral phosphoric acid catalyst for asymmetric construction of 1,3-dioxanes
Authors of publication	Akira Matsumoto; Keisuke Asano; Seijiro Matsubara
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	11693
a	5.7682 ± 0.0002 Å
b	7.7444 ± 0.0003 Å
c	39.9505 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1784.64 ± 0.11 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0732
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117460.cif
142199	2015-07-10	cif/ Adding structures of 7117460 via cif-deposit CGI script.	7117460.cif