Crystallography Open Database

Information card for entry 7242405

Preview

Coordinates	7242405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br N3 O2 S
Calculated formula	C18 H16 Br N3 O2 S
SMILES	Brc1ccc(S(=O)(=O)/N=C2\NCCC32C(=Nc2ccccc32)C)cc1
Title of publication	Convenient synthesis of spiroindolenines from tryptamine-derived isocyanides and organic azides by cobalt catalysis in pure water
Authors of publication	Jiang, Shuai; Cao, Wen-Bin; Li, Hai-Yan; Xu, Xiao-Ping; Ji, Shun-Jun
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	7
Pages of publication	2619 - 2623
a	15.138 ± 0.003 Å
b	10.099 ± 0.002 Å
c	22.516 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3442.2 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1204
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1881
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7242405.cif
264912	2021-05-05	cif/ Updating files of 7242405 Original log message: Adding full bibliography for 7242405.cif.	7242405.cif
263018	2021-03-13	cif/ Adding structures of 7242405 via cif-deposit CGI script.	7242405.cif