Crystallography Open Database

Information card for entry 7158395

Preview

Coordinates	7158395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O5
Calculated formula	C14 H13 N O5
SMILES	O=C(OC)CN1/C(=C/C(=O)OC)c2c(C1=O)cccc2
Title of publication	Pd-Catalyzed C(sp<sup>2</sup>)-H olefination: synthesis of <i>N</i>-alkylated isoindolinone scaffolds from aryl amides of amino acid esters.
Authors of publication	Gupta, Manish K.; Jena, Chinmay K.; Sharma, Nagendra K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	46
Pages of publication	10097 - 10104
a	11.9566 ± 0.0004 Å
b	13.9478 ± 0.0011 Å
c	8.1538 ± 0.0003 Å
α	90°
β	105.607 ± 0.003°
γ	90°
Cell volume	1309.66 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.042
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271219 (current)	2021-12-07	cif/ Updating files of 7158395 Original log message: Adding full bibliography for 7158395.cif.	7158395.cif
270321	2021-11-05	cif/ Adding structures of 7158395 via cif-deposit CGI script.	7158395.cif