Crystallography Open Database

Information card for entry 7218136

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Structure parameters

Formula	C17 H20 N2
Calculated formula	C17 H20 N2
SMILES	c1(ccc(cc1)N(C)C)/C=N/[C@H](c1ccccc1)C
Title of publication	One-pot Solvent-Free Reductive Amination with a Solid Ammonium Carbamate Salt from CO2 and Amine
Authors of publication	Kang, Philjun; Lee, Kyu Myung; Lee, Won Koo; Lee, Kyu Hyung; Lee, Byeongno; Cho, Jaeheung; Hur, Nam
Journal of publication	RSC Adv.
Year of publication	2014
a	8.5299 ± 0.0003 Å
b	6.0689 ± 0.0002 Å
c	13.7293 ± 0.0005 Å
α	90°
β	91.554 ± 0.002°
γ	90°
Cell volume	710.46 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	0.641
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218136.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218136.cif
123922	2014-09-17	cif/ Adding structures of 7218136 via cif-deposit CGI script.	7218136.cif