Crystallography Open Database

Information card for entry 4027565

Preview

Coordinates	4027565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N O
Calculated formula	C11 H11 N O
SMILES	O=C1C=CNc2c1cc(cc2C)C
Title of publication	Synthesis and Structural Investigation of an "Oxazinoquinolinespirohexadienone" That Only Exists as Its Long-Wavelength Ring-Opened Quinonimine Isomer
Authors of publication	Benjamin J. Pollock; Christos A. Sikes; Ryan P. Ter Louw; Scott R. Hawken; Amy L. Speelman; Eugene J. Lynch; Daniel J. Stanford; Kraig A. Wheeler; Jason G. Gillmore
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8689 - 8695
a	8.2964 ± 0.0002 Å
b	11.3994 ± 0.0003 Å
c	9.5886 ± 0.0003 Å
α	90°
β	90.87 ± 0.001°
γ	90°
Cell volume	906.73 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0373
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178454 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027565.cif
81649	2013-04-15	cif/ Adding structures of 4027565 via cif-deposit CGI script.	4027565.cif