Crystallography Open Database

Information card for entry 7247742

Preview

Coordinates	7247742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Br O S
Calculated formula	C24 H23 Br O S
SMILES	BrC1=C(SC23CC4CC(C2)CC(C4)C3)[C@]2(c3c1cccc3)C=CC=CC2=O
Title of publication	Chiral Brønsted acid-catalyzed asymmetric dearomative spirocyclization of alkynyl thioethers
Authors of publication	Fan, Xin-Yang; Li, Jia-Cheng; Zhou, Ji-Jia; Zhou, Bo; Ye, Long-Wu
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	24
Pages of publication	10638 - 10643
a	6.8294 ± 0.0001 Å
b	14.2435 ± 0.0002 Å
c	20.7154 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2015.08 ± 0.05 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0275
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
288815 (current)	2024-01-06	cif/ Updating files of 7247742 Original log message: Adding full bibliography for 7247742.cif.	7247742.cif
287633	2023-11-16	cif/ Adding structures of 7247742 via cif-deposit CGI script.	7247742.cif