Crystallography Open Database

Information card for entry 2243885

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Structure parameters

Chemical name	2-(2,6-Diisopropylbenzene)-<i>N</i>,<i>N</i>-diethyl-3,3-dimethyl-2-azaspiro[4.5]decan-1-amine
Formula	C27 H46 N2
Calculated formula	C27 H46 N2
SMILES	N1(C(N(CC)CC)C2(CC1(C)C)CCCCC2)c1c(cccc1C(C)C)C(C)C
Title of publication	Crystal structure of 2-(2,6-diisopropylphenyl)-<i>N</i>,<i>N</i>-diethyl-3,3-dimethyl-2-azaspiro[4.5]decan-1-amine: a diethylamine adduct of a cyclic(alkyl)(amino)carbene (CAAC)
Authors of publication	Naumann, Roxanne A.; Ziller, Joseph W.; Liberman-Martin, Allegra L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	9
a	12.3319 ± 0.0011 Å
b	14.4082 ± 0.0013 Å
c	13.6155 ± 0.0012 Å
α	90°
β	96.4589 ± 0.0016°
γ	90°
Cell volume	2403.9 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
267988 (current)	2021-08-07	cif/ hkl/ Adding structures of 2243885 via cif-deposit CGI script.	2243885.cif 2243885.hkl