Crystallography Open Database

Information card for entry 4035310

Preview

Coordinates	4035310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O3
Calculated formula	C22 H16 N2 O3
SMILES	O=C(c1n[nH]c2ccccc12)c1ccccc1C(=O)c1ccc(OC)cc1
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	11.5098 ± 0.0011 Å
b	7.8907 ± 0.0008 Å
c	18.8395 ± 0.0017 Å
α	90°
β	93.993 ± 0.009°
γ	90°
Cell volume	1706.9 ± 0.3 Å³
Cell temperature	295.66 ± 0.1 K
Ambient diffraction temperature	295.66 ± 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	0.1315
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
226774 (current)	2019-11-11	cif/ Adding structures of 4035310 via cif-deposit CGI script.	4035310.cif