Crystallography Open Database

Information card for entry 4509676

Preview

Coordinates	4509676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N3 O3
Calculated formula	C22 H23 N3 O3
SMILES	n1(nnc(c1)c1ccccc1OCC(C)C)c1cc(OC)c(cc1OC)C#C
Title of publication	Intramolecular Six-Membered and Three-Center C−H···O Hydrogen Bonding in 1,4-Diphenyl-1,2,3-Triazoles
Authors of publication	Zhu, Yuan-Yuan; Wang, Gui-Tao; Wang, Ren-Xiao; Li, Zhan-Ting
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4778
a	10.5118 ± 0.0011 Å
b	11.2359 ± 0.0012 Å
c	17.9193 ± 0.0019 Å
α	102.714 ± 0.002°
β	94.13 ± 0.002°
γ	99.117 ± 0.002°
Cell volume	2025.9 ± 0.4 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	0.1124
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	0.84
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
179632 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/96.	4509676.cif
97435	2014-01-29	cif/ Adding structures of 4509670, 4509671, 4509672, 4509673, 4509674, 4509675, 4509676, 4509677 via cif-deposit CGI script.	4509676.cif