Crystallography Open Database

Information card for entry 4028136

Preview

Coordinates	4028136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N3 O3 S
Calculated formula	C27 H27 N3 O3 S
SMILES	c12ccccc1N(C)c1ccccc1N2c1ccccc1[NH2+]C.c1(ccc(cc1)C)S(=O)(=O)[O-]
Title of publication	Apparent Alkyl Transfer and Phenazine Formation via an Aryne Intermediate
Authors of publication	Andria M. Panagopoulos; Doug Steinman; Alexandra Goncharenko; Kyle Geary; Carlene Schleisman; Elizabeth Spaargaren; Matthias Zeller; Daniel P. Becker
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3532 - 3540
a	12.9118 ± 0.0008 Å
b	10.1696 ± 0.0007 Å
c	17.7957 ± 0.0012 Å
α	90°
β	92.797 ± 0.001°
γ	90°
Cell volume	2333.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178460 (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 4/02/81.	4028136.cif
94191	2014-01-22	cif/ Adding structures of 4028136 via cif-deposit CGI script.	4028136.cif