Crystallography Open Database

Information card for entry 1545799

Preview

Coordinates	1545799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O
Calculated formula	C13 H13 N O
SMILES	O=C1N2CC=CC(C2)c2c(C1)cccc2
Title of publication	σ N-C Bond Difunctionalization in Bridged Twisted Amides: Sew-and-Cut Activation Approach to Functionalized Isoquinolines.
Authors of publication	Hu, Feng; Nareddy, Pradeep; Lalancette, Roger; Jordan, Frank; Szostak, Michal
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2386 - 2389
a	11.2899 ± 0.0006 Å
b	10.188 ± 0.0005 Å
c	8.5203 ± 0.0005 Å
α	90°
β	93.637 ± 0.003°
γ	90°
Cell volume	978.04 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0436
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
197495 (current)	2017-06-05	cif/ Updating files of 1545799 Original log message: Adding full bibliography for 1545799.cif.	1545799.cif
195731	2017-04-25	cif/ Adding structures of 1545799 via cif-deposit CGI script.	1545799.cif