Crystallography Open Database

Information card for entry 1545067

Preview

Coordinates	1545067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl N3 O
Calculated formula	C16 H18 Cl N3 O
SMILES	[C@@](c1ccc(cc1)Cl)(c1cnccc1)(C)N(C(=O)NC)C
Title of publication	Stereospecific Intramolecular Arylation of 2- and 3-Pyridyl Substituted Alkylamines via Configurationally Stable α-Pyridyl Organolithiums.
Authors of publication	Maury, Julien; Zawodny, Wojciech; Clayden, Jonathan
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	472 - 475
a	8.5445 ± 0.0001 Å
b	9.1514 ± 0.0002 Å
c	19.7296 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1542.74 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191393 (current)	2017-02-04	cif/ Updating files of 1545067 Original log message: Adding full bibliography for 1545067.cif.	1545067.cif
190681	2017-01-19	cif/ Adding structures of 1545067 via cif-deposit CGI script.	1545067.cif