Crystallography Open Database

Information card for entry 1570101

Preview

Coordinates	1570101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O4 S
Calculated formula	C16 H19 N O4 S
SMILES	S(=O)(=O)(N[C@H](CO)[C@@H](O)c1ccccc1)c1ccc(C)cc1
Title of publication	Parallel kinetic resolution of aziridines <i>via</i> chiral phosphoric acid-catalyzed apparent hydrolytic ring-opening.
Authors of publication	Liu, Juan; Du, Yi-Ying; He, Yu-Shi; Liang, Yan; Liu, Shang-Zhong; Li, Yi-Yi; Cao, Yi-Ming
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12152 - 12159
a	7.5487 ± 0.0001 Å
b	11.1741 ± 0.0002 Å
c	18.1225 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1528.63 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0444
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
288730 (current)	2024-01-06	cif/ Updating files of 1570101 Original log message: Adding full bibliography for 1570101.cif.	1570101.cif
286932	2023-10-13	cif/ Adding structures of 1570101 via cif-deposit CGI script.	1570101.cif