Crystallography Open Database

Information card for entry 1512115

Preview

Coordinates	1512115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O2
Calculated formula	C18 H15 N O2
SMILES	Nc1c(cc(c2ccccc2)c2c1cccc2)C(=O)OC
Title of publication	Hypervalent Iodine(III)-Mediated Benzannulation of Enamines with Alkynes for the Synthesis of Polysubstituted Naphthalene Derivatives.
Authors of publication	Gao, Peng; Liu, Jinjian; Wei, Yunyang
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2872 - 2875
a	14.488 ± 0.003 Å
b	7.515 ± 0.0015 Å
c	13.547 ± 0.003 Å
α	90°
β	105.95 ± 0.03°
γ	90°
Cell volume	1418.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1335
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1512115.cif
87245	2013-07-14	cif/ Adding structures of 1512115 via cif-deposit CGI script.	1512115.cif