Crystallography Open Database

Information card for entry 4027570

Preview

Coordinates	4027570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 N O5 P
Calculated formula	C14 H22 N O5 P
SMILES	P1(=O)(OCC(CO1)(C)C)Cc1[nH]c(c(c1)C(=O)OCC)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	22.0358 ± 0.0019 Å
b	6.0237 ± 0.0005 Å
c	24.783 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3289.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1989
Weighted residual factors for all reflections included in the refinement	0.205
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
178454 (current)	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.	4027570.cif
81654	2013-04-15	cif/ Adding structures of 4027570 via cif-deposit CGI script.	4027570.cif