Crystallography Open Database

Information card for entry 1569597

Preview

Coordinates	1569597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 N O3 S2
Calculated formula	C11 H9 N O3 S2
SMILES	S(N1C(=O)c2c(C1=O)cccc2)C(=S)OCC
Title of publication	Synthetic exploration of electrophilic xanthylation via powerful N-xanthylphthalimides
Authors of publication	Wang, Shuo; Yang, Liuqing; Liang, Fangcan; Zhong, Yu; Liu, Xueru; Wang, Qingling; Zhu, Dianhu
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	34
Pages of publication	9197 - 9206
a	10.3474 ± 0.0008 Å
b	14.353 ± 0.001 Å
c	8.148 ± 0.0006 Å
α	90°
β	99.271 ± 0.004°
γ	90°
Cell volume	1194.3 ± 0.15 Å³
Cell temperature	260 K
Ambient diffraction temperature	260 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286071 (current)	2023-09-05	cif/ Updating files of 1569597 Original log message: Adding full bibliography for 1569597.cif.	1569597.cif
285408	2023-08-02	cif/ Adding structures of 1569597 via cif-deposit CGI script.	1569597.cif