Crystallography Open Database

Information card for entry 4110660

Preview

Coordinates	4110660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N
Calculated formula	C13 H15 N
SMILES	N1([C@@H]2CC[C@H]1C=CC2)c1ccccc1.N1([C@H]2CC[C@@H]1C=CC2)c1ccccc1
Title of publication	Tropene Derivatives by Sequential Intermolecular and Transannular, Intramolecular Palladium-Catalyzed Hydroamination of Cycloheptatriene
Authors of publication	Norio Sakai; André Ridder; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8134 - 8135
a	9.1032 ± 0.0018 Å
b	14.528 ± 0.003 Å
c	15.888 ± 0.003 Å
α	90°
β	102.46 ± 0.03°
γ	90°
Cell volume	2051.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.191
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178877 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06.	4110660.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110660.cif
59476	2012-06-12	cif/ Adding structures of 4110660 via cif-deposit CGI script.	4110660.cif