Crystallography Open Database

Information card for entry 2215891

Preview

Structure parameters

Chemical name	4-[(1,3-Dioxoisochroman-4-ylidene)hydroxymethyl]benzonitrile
Formula	C17 H9 N O4
Calculated formula	C17 H9 N O4
SMILES	O1C(=O)c2c(cccc2)/C(=C(/O)c2ccc(cc2)C#N)C1=O
Title of publication	4-[(1,3-Dioxoisochroman-4-ylidene)hydroxymethyl]benzonitrile
Authors of publication	Kakou-Yao, Rita; Djande, Abdoulaye; Kabore, Leopold; Saba, Adama; Aycard, Jean Pierre
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	11
Pages of publication	o4275 - o4275
a	9.9944 ± 0.0003 Å
b	9.3091 ± 0.0003 Å
c	14.3752 ± 0.0005 Å
α	90°
β	97.245 ± 0.001°
γ	90°
Cell volume	1326.77 ± 0.07 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.0924
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for all reflections	4.7335
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	0.9095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2215891.html