Crystallography Open Database

Information card for entry 7115020

Preview

Structure parameters

Formula	C11 H11 N O
Calculated formula	C11 H11 N O
SMILES	O1N=C(C)/C(=C/c2ccccc2)C1
Title of publication	A novel route to substituted 4-methylene-4,5-dihydroisoxazoles mediated by hafnium(iv) chloride
Authors of publication	Dunn, Peter J.; Higginson, Paul; Sridharan, Visuvanthar; Graham, Alison B.; Grigg, Ronald; Thornton-Pett, Mark
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	19
Pages of publication	1968
a	12.3331 ± 0.0002 Å
b	7.3853 ± 0.0002 Å
c	20.023 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1823.77 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0634
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115020.cif
180264	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115020.cif
118484	2014-06-30	cif/ Adding structures of 7115020 via cif-deposit CGI script.	7115020.cif