Crystallography Open Database

Information card for entry 2241356

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Structure parameters

Chemical name	(±)-(5<i>SR</i>,6<i>SR</i>)-6-Ethenyl-1-[(<i>RS</i>)-1-phenylethoxy]-1-azaspiro[4.5]decan-2-one
Formula	C19 H25 N O2
Calculated formula	C19 H25 N O2
SMILES	N1(C(=O)CC[C@@]21CCCC[C@H]2C=C)O[C@H](C)c1ccccc1.N1(C(=O)CC[C@]21CCCC[C@@H]2C=C)O[C@@H](C)c1ccccc1
Title of publication	Crystal structure of (±)-(5<i>SR</i>,6<i>SR</i>)-6-ethenyl-1-[(<i>RS</i>)-1-phenylethoxy]-1-azaspiro[4.5]decan-2-one
Authors of publication	Oishi, Takeshi; Yamamoto, Shio; Yokoyama, Takashi; Kobayashi, Akihiro; Sato, Takaaki; Chida, Noritaka
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	1528 - 1530
a	8.9032 ± 0.0005 Å
b	9.6307 ± 0.0005 Å
c	11.3401 ± 0.0006 Å
α	93.306 ± 0.002°
β	108.71 ± 0.002°
γ	114.929 ± 0.002°
Cell volume	813.83 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181914 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13.	2241356.cif 2241356.hkl
170527	2015-11-25	cif/ hkl/ Adding structures of 2241356 via cif-deposit CGI script.	2241356.cif 2241356.hkl