Crystallography Open Database

Information card for entry 7157483

Preview

Coordinates	7157483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 N O3
Calculated formula	C11 H7 N O3
SMILES	OC1=C(c2ccc(C#N)cc2)COC1=O
Title of publication	Ni(ii)-Catalyzed vinylic C-H functionalization of 2-acetamido-3-arylacrylates to access isotetronic acids.
Authors of publication	Roy, Biswajit; Das, Eshani; Roy, Avijit; Mal, Dipakranjan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	19
Pages of publication	3697 - 3706
a	8.009 Å
b	9.607 Å
c	13.044 Å
α	94.77°
β	105.91°
γ	108.25°
Cell volume	900.812 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1975
Weighted residual factors for all reflections included in the refinement	0.2304
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7157483.cif
252913	2020-06-05	cif/ Updating files of 7157480, 7157481, 7157482, 7157483 Original log message: Adding full bibliography for 7157480--7157483.cif.	7157483.cif
251122	2020-04-24	cif/ Adding structures of 7157480, 7157481, 7157482, 7157483 via cif-deposit CGI script.	7157483.cif