Crystallography Open Database

Information card for entry 1540559

Preview

Coordinates	1540559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N
Calculated formula	C15 H13 N
SMILES	[nH]1c2c(c3ccccc3)cccc2cc1C
Title of publication	Pyridazine N-Oxides as Precursors of Metallocarbenes: Rhodium-Catalyzed Transannulation with Pyrroles.
Authors of publication	Kanchupalli, Vinaykumar; Joseph, Desna; Katukojvala, Sreenivas
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5878 - 5881
a	6.8195 ± 0.0012 Å
b	8.3525 ± 0.0014 Å
c	20.053 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1142.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0858
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
170832 (current)	2015-12-06	cif/ Updating files of 1540559 Original log message: Adding full bibliography for 1540559.cif.	1540559.cif
170448	2015-11-22	cif/ Adding structures of 1540559 via cif-deposit CGI script.	1540559.cif