Crystallography Open Database

Information card for entry 7155828

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Structure parameters

Formula	C9 H9 N3 O2
Calculated formula	C9 H9 N3 O2
SMILES	O=C(c1ccc(OC)cc1)CN=N#N
Title of publication	Laser flash photolysis of nanocrystalline α-azido-p-methoxy-acetophenone
Authors of publication	Sarkar, Sujan K.; Gatlin, DeVonna M; Das, Anushree; Loftin, Breyinn; Krause, Jeanette; Abe, Manabu; Gudmundsdottir , Anna
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	3.8441 ± 0.0003 Å
b	14.0818 ± 0.0011 Å
c	8.2393 ± 0.0007 Å
α	90°
β	101.091 ± 0.005°
γ	90°
Cell volume	437.68 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155828.cif
199793	2017-08-16	cif/ Adding structures of 7155828, 7155829 via cif-deposit CGI script.	7155828.cif