Crystallography Open Database

Information card for entry 4123110

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Structure parameters

Formula	C14 H23 N O
Calculated formula	C14 H23 N O
SMILES	O1CC(NC2(C3CC4CC(C3)CC2C4)C1)C
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	13.9447 ± 0.0018 Å
b	20.027 ± 0.002 Å
c	10.2082 ± 0.0013 Å
α	90°
β	123.76 ± 0.004°
γ	90°
Cell volume	2370.1 ± 0.5 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4123110.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.	4123110.cif
128647	2014-12-13	cif/ Adding structures of 4123110 via cif-deposit CGI script.	4123110.cif