Crystallography Open Database

Information card for entry 1516965

Preview

Coordinates	1516965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N2
Calculated formula	C28 H24 N2
SMILES	N(=C(N(/C=C/c1ccccc1)c1ccc(cc1)C)\c1ccccc1)\c1ccccc1
Title of publication	Synthesis of N-Styrenyl Amidines from α,β-Unsaturated Nitrones and Isocyanates through CO2 Elimination and Styrenyl Migration.
Authors of publication	Mo, Dong-Liang; Pecak, Wiktoria H.; Zhao, Meng; Wink, Donald J.; Anderson, Laura L.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3696
a	9.5166 ± 0.0009 Å
b	15.4363 ± 0.0015 Å
c	15.1805 ± 0.0015 Å
α	90°
β	96.671 ± 0.002°
γ	90°
Cell volume	2214.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0757
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516965.cif
121362	2014-08-05	cif/ Updating files of 1516965 Original log message: Adding full bibliography for 1516965.cif.	1516965.cif
119794	2014-07-09	cif/ Adding structures of 1516965 via cif-deposit CGI script.	1516965.cif