Crystallography Open Database

Information card for entry 4027569

Preview

Coordinates	4027569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 N2 O6 P2
Calculated formula	C18 H30 N2 O6 P2
SMILES	CC1(COP(=O)(OC1)Cc1c(C)nc(CP2(=O)OCC(CO2)(C)C)c(C)n1)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	15.587 ± 0.002 Å
b	6.0979 ± 0.0008 Å
c	11.5256 ± 0.0015 Å
α	90°
β	103.146 ± 0.002°
γ	90°
Cell volume	1066.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0431
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4027569.cif
81653	2013-04-15	cif/ Adding structures of 4027569 via cif-deposit CGI script.	4027569.cif