Crystallography Open Database

Information card for entry 4123109

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Structure parameters

Chemical name	2-methyl-9-phenyl-4-oxa-1-azaspiro[5.5]undecane chloride
Formula	C18 H26 Cl7 N O
Calculated formula	C18 H26 Cl7 N O
Title of publication	One-Step Synthesis of Saturated Spirocyclic N-Heterocycles with Stannyl Amine Protocol (SnAP) Reagents and Ketones.
Authors of publication	Siau, Woon-Yew; Bode, Jeffrey W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141209160958008
a	9.023 ± 0.0008 Å
b	10.7212 ± 0.001 Å
c	13.903 ± 0.0013 Å
α	103.245 ± 0.002°
β	94.106 ± 0.002°
γ	110.337 ± 0.002°
Cell volume	1210.59 ± 0.19 Å³
Cell temperature	223.2 ± 0.2 K
Ambient diffraction temperature	223.2 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123109.cif
179033	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31.	4123109.cif
128646	2014-12-13	cif/ Adding structures of 4123109 via cif-deposit CGI script.	4123109.cif