Crystallography Open Database

Information card for entry 4027564

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Structure parameters

Formula	C25 H30 N2 O2
Calculated formula	C25 H30 N2 O2
SMILES	O=c1cc[nH]c2c1c(/N=C1\C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)c(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	13.2473 ± 0.0003 Å
b	11.0985 ± 0.0002 Å
c	30.004 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4411.34 ± 0.16 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027564.cif
178454	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.	4027564.cif
81648	2013-04-15	cif/ Adding structures of 4027564 via cif-deposit CGI script.	4027564.cif