Crystallography Open Database

Information card for entry 1544826

Preview

Coordinates	1544826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O
Calculated formula	C17 H17 N O
SMILES	O=C(/C(=C/Nc1ccc(cc1)C)C)c1ccccc1
Title of publication	Organocatalytic activation of isocyanides: N-heterocyclic carbene-catalyzed enaminone synthesis from ketones.
Authors of publication	Kim, Jungwon; Hong, Soon Hyeok
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2401 - 2406
a	6.3989 ± 0.00008 Å
b	11.27072 ± 0.00015 Å
c	19.0731 ± 0.0003 Å
α	90°
β	92.0107 ± 0.0013°
γ	90°
Cell volume	1374.71 ± 0.03 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196370 (current)	2017-05-06	cif/ Updating files of 1544826 Original log message: Adding full bibliography for 1544826.cif.	1544826.cif
193749	2017-03-05	cif/ Updating files of 1544826 Original log message: Adding full bibliography for 1544826.cif.	1544826.cif
189287	2016-12-21	cif/ Adding structures of 1544826 via cif-deposit CGI script.	1544826.cif