Crystallography Open Database

Information card for entry 1514352

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Structure parameters

Formula	C9 H8 N4 O
Calculated formula	C9 H8 N4 O
SMILES	O=C1Nc2ccccc2C1(N=N#N)C
Title of publication	Copper-Catalyzed Oxoazidation and Alkoxyazidation of Indoles.
Authors of publication	Yin, Hang; Wang, Teng; Jiao, Ning
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2302 - 2305
a	9.0114 ± 0.0006 Å
b	11.6358 ± 0.001 Å
c	10.5021 ± 0.0009 Å
α	90°
β	124.828 ± 0.002°
γ	90°
Cell volume	903.94 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514352.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514352.cif
112823	2014-05-04	cif/ Updating files of 1514352 Original log message: Adding full bibliography for 1514352.cif.	1514352.cif
109613	2014-04-17	cif/ Adding structures of 1514352 via cif-deposit CGI script.	1514352.cif