Crystallography Open Database

Information card for entry 4027572

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Structure parameters

Formula	C11 H15 N O3
Calculated formula	C11 H15 N O3
SMILES	O=C(c1c(c([nH]c1C)C(=O)OCC)C)C
Title of publication	Vinyl Azides Derived from Allenes: Thermolysis Leading to Multisubstituted 1,4-Pyrazines and Mn(III)-Catalyzed Photochemical Reaction Leading to Pyrroles
Authors of publication	K. V. Sajna; K. C. Kumara Swamy
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8712 - 8722
a	8.0841 ± 0.0011 Å
b	6.8413 ± 0.0009 Å
c	20.348 ± 0.003 Å
α	90°
β	103.655 ± 0.005°
γ	90°
Cell volume	1093.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0787
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027572.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027572.cif
81656	2013-04-15	cif/ Adding structures of 4027572 via cif-deposit CGI script.	4027572.cif