Crystallography Open Database

Information card for entry 4128673

Preview

Coordinates	4128673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N2 O
Calculated formula	C13 H16 N2 O
SMILES	c12ccccc1cn(C1CCCCC1)n2=O
Title of publication	Accessing Multiple Classes of 2 H-Indazoles: Mechanistic Implications for the Cadogan and Davis-Beirut Reactions.
Authors of publication	Zhu, Jie S.; Li, Clarabella J.; Tsui, Ka Yi; Kraemer, Niklas; Son, Jung-Ho; Haddadin, Makhluf J.; Tantillo, Dean J.; Kurth, Mark J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	15
Pages of publication	6247 - 6253
a	10.5923 ± 0.0009 Å
b	11.7189 ± 0.001 Å
c	18.6587 ± 0.0017 Å
α	97.374 ± 0.002°
β	90.086 ± 0.002°
γ	99.864 ± 0.002°
Cell volume	2262.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.743
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
221754 (current)	2019-11-03	cif/ Adding structures of 4128673 via cif-deposit CGI script.	4128673.cif