Crystallography Open Database

Information card for entry 7158279

Preview

Coordinates	7158279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N O2
Calculated formula	C13 H11 N O2
SMILES	O=C([O-])c1ccccc1c1[nH+]c(ccc1)C
Title of publication	Efficient synthesis of isoindolones by intramolecular cyclisation of pyridinylbenzoic acids.
Authors of publication	Solea, Atena B.; Wang, Sining; Xue, Xiao-Song; Crochet, Aurelien; Fromm, Katharina M.; Houk, Kendall N.; Mamula, Olimpia; Allemann, Christophe
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8025 - 8029
a	13.0488 ± 0.0006 Å
b	7.7427 ± 0.0005 Å
c	10.6551 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1076.52 ± 0.1 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
269773 (current)	2021-10-06	cif/ Updating files of 7158278, 7158279, 7158280 Original log message: Adding full bibliography for 7158278--7158280.cif.	7158279.cif
268458	2021-09-04	cif/ Adding structures of 7158278, 7158279, 7158280 via cif-deposit CGI script.	7158279.cif