Crystallography Open Database

Information card for entry 1503923

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Structure parameters

Formula	C11 H10 N2 O3
Calculated formula	C11 H10 N2 O3
SMILES	O=N(=O)c1ccc(cc1)C1(N=C1C)C(=O)C
Title of publication	Simple conversion of enamines to 2H-azirines and their rearrangements under thermal conditions.
Authors of publication	Li, Xiaoxun; Du, Yunfei; Liang, Zhidan; Li, Xiangke; Pan, Yan; Zhao, Kang
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2643 - 2646
a	6.9189 ± 0.0014 Å
b	7.062 ± 0.0014 Å
c	11.947 ± 0.002 Å
α	74.48 ± 0.03°
β	74.71 ± 0.03°
γ	66.39 ± 0.03°
Cell volume	507.2 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503923.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.	1503923.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503923.cif
39194	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503923 via cif-deposit CGI script.	1503923.cif