Crystallography Open Database

Information card for entry 1534102

Preview

Coordinates	1534102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N3
Calculated formula	C15 H17 N3
SMILES	c1(ccccc1/N=C1\CCC2CN1CCC2)C#N
Title of publication	Total Synthesis of (±)-Eucophylline. A Free-Radical Approach to the Synthesis of the Azabicyclo[3.3.1]nonane Skeleton.
Authors of publication	Hassan, Haitham; Mohammed, Shireen; Robert, Frédéric; Landais, Yannick
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4518 - 4521
a	9.507 ± 0.002 Å
b	9.4923 ± 0.0013 Å
c	14.387 ± 0.002 Å
α	90°
β	90.344 ± 0.013°
γ	90°
Cell volume	1298.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0441
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1534102.cif
160456	2015-10-06	cif/ Adding structures of 1534102 via cif-deposit CGI script.	1534102.cif