Crystallography Open Database

Information card for entry 7128942

Preview

Coordinates	7128942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Cl N3 O2 S
Calculated formula	C15 H12 Cl N3 O2 S
SMILES	S(=O)(=O)(/C(=C/N=N#N)c1ccc(Cl)cc1)c1ccc(cc1)C
Title of publication	The azidosulfonylation of terminal alkynes leading to β-azidovinyl sulfones.
Authors of publication	Zheng, Long; Wang, Zhanjing; Li, Chen; Wu, Yong; Liu, Zhaohong; Ning, Yongquan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	77
Pages of publication	9874 - 9877
a	16.0974 ± 0.001 Å
b	11.1555 ± 0.0008 Å
c	17.8712 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3209.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269628 (current)	2021-10-06	cif/ Updating files of 7128942 Original log message: Adding full bibliography for 7128942.cif.	7128942.cif
269033	2021-09-08	cif/ Adding structures of 7128942 via cif-deposit CGI script.	7128942.cif