Crystallography Open Database

Information card for entry 1564331

Preview

Coordinates	1564331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N3 O5
Calculated formula	C9 H13 N3 O5
SMILES	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)N=N#N)O)O)OCC#C)O
Title of publication	Single-crystal-to-single-crystal synthesis of a pseudostarch via topochemical azide-alkyne cycloaddition polymerization
Authors of publication	Ravi, Arthi; Shijad, Amina; Sureshan, Kana M.
Journal of publication	Chemical Science
Year of publication	2021
a	6.6496 ± 0.0005 Å
b	18.782 ± 0.002 Å
c	9.083 ± 0.0008 Å
α	90°
β	105.116 ± 0.005°
γ	90°
Cell volume	1095.15 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
267977 (current)	2021-08-07	cif/ Adding structures of 1564331, 1564332 via cif-deposit CGI script.	1564331.cif