Crystallography Open Database

Information card for entry 4035306

Preview

Coordinates	4035306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O3
Calculated formula	C16 H12 N2 O3
SMILES	COC(=O)c1ccccc1C(=O)c1c2ccccc2[nH]n1
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	7.3093 ± 0.0015 Å
b	8.79 ± 0.0018 Å
c	10.723 ± 0.002 Å
α	104.2 ± 0.03°
β	97.61 ± 0.03°
γ	94.71 ± 0.03°
Cell volume	657.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.057
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	2.94
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
226770 (current)	2019-11-11	cif/ Adding structures of 4035306 via cif-deposit CGI script.	4035306.cif