Crystallography Open Database

Information card for entry 1573996

Preview

Coordinates	1573996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O3 S
Calculated formula	C23 H20 N2 O3 S
SMILES	S(=O)(=O)(c1ccccc1)c1n(N2[C@H](c3ccccc3[C@H]2O)C)c2c(cccc2)c1
Title of publication	Atroposelective [4+1] annulation for the synthesis of isotopic isoindolinones bearing both central and axial chirality.
Authors of publication	Gu, Jun; Zhang, Li-Hong; Zhuang, Hong-Feng; He, Ying
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	13
Pages of publication	5735 - 5744
a	8.843 ± 0.0001 Å
b	12.33 ± 0.0002 Å
c	18.0497 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1968.03 ± 0.04 Å³
Cell temperature	193.15 K
Ambient diffraction temperature	193.15 K
Number of distinct elements	5
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	0.0255
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
298802 (current)	2025-04-05	cif/ Updating files of 1573995, 1573996, 1573997, 1573998 Original log message: Adding full bibliography for 1573995--1573998.cif.	1573996.cif
297885	2025-02-27	cif/ Adding structures of 1573995, 1573996, 1573997, 1573998 via cif-deposit CGI script.	1573996.cif