Crystallography Open Database

Information card for entry 7111760

Preview

Coordinates	7111760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O2
Calculated formula	C20 H16 N2 O2
SMILES	n12c(c3c(cc2c2ccccc2)cccc3)c(C(=O)OCC)cn1
Title of publication	Silver triflate-catalyzed three-component reaction of 2-alkynylbenzaldehyde, sulfonohydrazide, and α,β-unsaturated carbonyl compound
Authors of publication	Ye, Shengqing; Yang, Xiaodi; Wu, Jie
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5238 - 5240
a	18.132 ± 0.003 Å
b	24.803 ± 0.004 Å
c	7.2352 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3253.9 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111760.cif
96768	2014-01-29	cif/ Adding structures of 7111760 via cif-deposit CGI script.	7111760.cif