Crystallography Open Database

Information card for entry 4030669

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Structure parameters

Formula	C9 H12 N2 O
Calculated formula	C9 H12 N2 O
SMILES	C(C#N)N1[C@@H]2CC(=O)C[C@H]1CC2
Title of publication	Potassium Thiocyanate as Source of Cyanide for the Oxidative α-Cyanation of Tertiary Amines.
Authors of publication	Wagner, Alexander; Ofial, Armin R.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	5
Pages of publication	2848 - 2854
a	6.6807 ± 0.0005 Å
b	7.3529 ± 0.0006 Å
c	17.0246 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	836.29 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030669.cif
178485	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030669.cif
134837	2015-04-04	cif/ Updating files of 4030669 Original log message: Adding full bibliography for 4030669.cif.	4030669.cif
131725	2015-02-12	cif/ Adding structures of 4030669 via cif-deposit CGI script.	4030669.cif