Crystallography Open Database

Information card for entry 1573533

Preview

Coordinates	1573533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H9 N O S3
Calculated formula	C7 H9 N O S3
Title of publication	Novel enantiopure δ-thiolactones: synthesis, structural characterization, and reactivity studies.
Authors of publication	Rodríguez Saravia, Magdalena; Martínez, Verónica; Vairoletti, Franco; Macías, Mario; Davyt, Danilo; Hernández Dossi, Gonzalo; Mahler, Graciela
Journal of publication	RSC advances
Year of publication	2024
Journal volume	14
Journal issue	54
Pages of publication	40287 - 40298
a	11.4682 ± 0.0005 Å
b	5.3017 ± 0.0003 Å
c	15.1947 ± 0.0007 Å
α	90°
β	91.9 ± 0.002°
γ	90°
Cell volume	923.34 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297138 (current)	2025-01-06	cif/ Updating files of 1573533, 1573534 Original log message: Adding full bibliography for 1573533--1573534.cif.	1573533.cif
296964	2024-12-25	cif/ Adding structures of 1573533, 1573534 via cif-deposit CGI script.	1573533.cif