Crystallography Open Database

Information card for entry 4128674

Preview

Coordinates	4128674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O
Calculated formula	C10 H12 N2 O
SMILES	c1c2ccccc2n(n1C(C)C)=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	6.1799 ± 0.0009 Å
b	8.3702 ± 0.0013 Å
c	9.1069 ± 0.0014 Å
α	90°
β	106.537 ± 0.002°
γ	90°
Cell volume	451.59 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.262
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
221755 (current)	2019-11-03	cif/ Adding structures of 4128674 via cif-deposit CGI script.	4128674.cif