Crystallography Open Database

Information card for entry 4027573

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Structure parameters

Formula	C31 H27 N O2
Calculated formula	C31 H27 N O2
SMILES	O=C(OCC)c1c(n(c(c1)/C=C/c1c2ccccc2cc2ccccc12)Cc1ccccc1)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	11.605 ± 0.003 Å
b	20.308 ± 0.005 Å
c	10.711 ± 0.003 Å
α	90°
β	106.598 ± 0.005°
γ	90°
Cell volume	2419.1 ± 1.1 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	0.2527
Residual factor for significantly intense reflections	0.1027
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027573.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.	4027573.cif
81657	2013-04-15	cif/ Adding structures of 4027573 via cif-deposit CGI script.	4027573.cif