Crystallography Open Database

Information card for entry 7129307

Preview

Coordinates	7129307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N4 O3 S
Calculated formula	C16 H16 N4 O3 S
SMILES	S(=O)(=O)(N1c2c([C@H](N=N#N)[C@@H]1OC)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c([C@@H](N=N#N)[C@H]1OC)cccc2)c1ccc(cc1)C
Title of publication	cis-3-Azido-2-methoxyindolines as safe and stable precursors to overcome the instability of fleeting 3-azidoindoles
Authors of publication	Yamashiro, Toshiki; Abe, Takumi; Tanioka, Masaru; Kamino, Shinichiro; Sawada, Daisuke
Journal of publication	Chemical Communications
Year of publication	2021
a	18.1042 ± 0.0001 Å
b	8.5594 ± 0.0001 Å
c	21.0097 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3255.69 ± 0.04 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103.15 K
Number of distinct elements	5
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	0.0294
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270875 (current)	2021-11-26	cif/ Adding structures of 7129307 via cif-deposit CGI script.	7129307.cif