Crystallography Open Database

Information card for entry 7230088

Preview

Coordinates	7230088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 N3 O4
Calculated formula	C11 H15 N3 O4
SMILES	[C@H]12[C@@H]([C@@H]([C@@H](CN=N#N)O2)OCC#C)OC(C)(C)O1
Title of publication	Three-way competition in a topochemical reaction: permutative azide‒alkyne cycloaddition reactions leading to a vast library of products in the crystal
Authors of publication	Hema, Kuntrapakam; Sureshan, Kana M.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	11
Pages of publication	1478
a	7.2124 ± 0.0006 Å
b	10.582 ± 0.0005 Å
c	17.2167 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1314.01 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0423
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
229145 (current)	2019-11-17	cif/ Updating files of 7230088, 7230089, 7230090 Original log message: Adding full bibliography for 7230088--7230090.cif.	7230088.cif
206285	2018-02-08	cif/ Adding structures of 7230088, 7230089, 7230090 via cif-deposit CGI script.	7230088.cif