Crystallography Open Database

Information card for entry 7158280

Preview

Coordinates	7158280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O
Calculated formula	C19 H17 N O
SMILES	O=C1N2C(c3c1cccc3)=CC=C1[C@H]3C[C@@H](C=C21)C3(C)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	7.0872 ± 0.0008 Å
b	12.3506 ± 0.0016 Å
c	16.599 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1452.9 ± 0.3 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1384
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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.	7158280.cif
268458	2021-09-04	cif/ Adding structures of 7158278, 7158279, 7158280 via cif-deposit CGI script.	7158280.cif