Crystallography Open Database

Information card for entry 1515255

Preview

Coordinates	1515255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 N O2
Calculated formula	C8 H12 N O2
SMILES	O=[N]1[C@H]2CCC[C@@H]1CC(=O)C2
Title of publication	Catalytic aerobic production of imines en route to mild, green, and concise derivatizations of amines
Authors of publication	Sonobe, Toshiaki; Oisaki, Kounosuke; Kanai, Motomu
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	11
Pages of publication	3249
a	7.3754 ± 0.0002 Å
b	11.0558 ± 0.0003 Å
c	9.6355 ± 0.0003 Å
α	90°
β	105.863 ± 0.0017°
γ	90°
Cell volume	755.77 ± 0.04 Å³
Cell temperature	111 ± 2 K
Ambient diffraction temperature	111 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515255.cif
110915	2014-04-20	cif/ Adding structures of 1515255 via cif-deposit CGI script.	1515255.cif