Crystallography Open Database

Information card for entry 4035308

Preview

Coordinates	4035308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O2
Calculated formula	C22 H16 N2 O2
SMILES	O=C1c2c(C(O)(n3nc4c(c13)cccc4)Cc1ccccc1)cccc2
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	14.5199 ± 0.0016 Å
b	8.9603 ± 0.0009 Å
c	26.373 ± 0.002 Å
α	90°
β	95.697 ± 0.01°
γ	90°
Cell volume	3414.2 ± 0.6 Å³
Cell temperature	294.99 ± 0.1 K
Ambient diffraction temperature	294.99 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1436
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
226772 (current)	2019-11-11	cif/ Adding structures of 4035308 via cif-deposit CGI script.	4035308.cif