Crystallography Open Database

Information card for entry 4035311

Preview

Coordinates	4035311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N3 O2
Calculated formula	C17 H15 N3 O2
SMILES	OC1(n2nc3ccccc3c2/C(=N\OC)c2c1cccc2)C
Title of publication	Acid-Promoted Bicyclization of Diaryl Alkynes: Synthesis of 2 H-Indazoles with in Situ Generated Diazonium Salt as Nitrogen Source.
Authors of publication	Zhang, Cheng; Chang, Sailan; Dong, Shanliang; Qiu, Lihua; Xu, Xinfang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9125 - 9136
a	8.8381 ± 0.0008 Å
b	10.2546 ± 0.0011 Å
c	16.1701 ± 0.0019 Å
α	90°
β	99.358 ± 0.01°
γ	90°
Cell volume	1446 ± 0.3 Å³
Cell temperature	294.71 ± 0.1 K
Ambient diffraction temperature	294.71 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
226775 (current)	2019-11-11	cif/ Adding structures of 4035311 via cif-deposit CGI script.	4035311.cif