Crystallography Open Database

Information card for entry 2022397

2022396 << 2022397 >> 2022398

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Structure parameters

Chemical name	1-Chloro-2-(2,6-diisopropylphenyl)-4,4-dimethyl-2-azaspiro[5.5]undecane-3,5-dione
Formula	C24 H34 Cl N O2
Calculated formula	C24 H34 Cl N O2
SMILES	ClC1N(c2c(cccc2C(C)C)C(C)C)C(=O)C(C(=O)C21CCCCC2)(C)C
Title of publication	Synthesis, crystal structure determination, and spectroscopic analyses of 1-chloro-2-(2,6-diisopropylphenyl)-4,4-dimethyl-2-azaspiro[5.5]undecane-3,5-dione: an unyielding precursor to a cyclic (alkyl)(amido)carbene
Authors of publication	Hudnall, Todd W.; Reinheimer, Eric W.; Dorsey, Christopher L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	7
a	13.4563 ± 0.0012 Å
b	10.7847 ± 0.0009 Å
c	15.5656 ± 0.0013 Å
α	90°
β	104.341 ± 0.009°
γ	90°
Cell volume	2188.5 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0826
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
266714 (current)	2021-06-26	cif/ hkl/ Adding structures of 2022397 via cif-deposit CGI script.	2022397.cif 2022397.hkl