Crystallography Open Database

Information card for entry 4027571

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Structure parameters

Formula	C13 H22 N O5 P
Calculated formula	C13 H22 N O5 P
SMILES	P1(=O)(OCC(CO1)(C)C)Cc1[nH]c(c(c1)C(=O)C)C.O
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	5.5991 ± 0.0008 Å
b	10.837 ± 0.0015 Å
c	13.4812 ± 0.0018 Å
α	104.942 ± 0.012°
β	99.962 ± 0.011°
γ	96.168 ± 0.011°
Cell volume	768.43 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4027571.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.	4027571.cif
81655	2013-04-15	cif/ Adding structures of 4027571 via cif-deposit CGI script.	4027571.cif