Crystallography Open Database

Information card for entry 7226888

Preview

Coordinates	7226888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N3 O
Calculated formula	C16 H11 N3 O
SMILES	O=C(c1nnn2c1c1c(cccc1)C2)c1ccccc1
Title of publication	Catalyst-free synthesis of fused 1,2,3-triazole and isoindoline derivatives via an intramolecular azide‒alkene cascade reaction
Authors of publication	Xie, Yu-Yang; Wang, Ying-Chun; He, Yan; Hu, Da-Chao; Wang, Heng-Shan; Pan, Ying-Ming
Journal of publication	Green Chem.
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	656
a	4.958 ± 0.002 Å
b	21.437 ± 0.01 Å
c	12.165 ± 0.006 Å
α	90°
β	98.132 ± 0.007°
γ	90°
Cell volume	1280 ± 1 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0494
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	0.834
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
193863 (current)	2017-03-05	cif/ Updating files of 7226888 Original log message: Adding full bibliography for 7226888.cif.	7226888.cif
192220	2017-02-17	cif/7 Fixing Z values and formulae	7226888.cif
187542	2016-10-25	cif/ Adding structures of 7226888 via cif-deposit CGI script.	7226888.cif