Crystallography Open Database

Information card for entry 1567835

Preview

Coordinates	1567835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N3 O6
Calculated formula	C21 H27 N3 O6
Title of publication	Photochemical synthesis of 1,2,4-triazoles <i>via</i> addition reaction of triplet intermediates to diazoalkanes and azomethine ylide intermediates.
Authors of publication	Cai, Bao-Gui; Bao, Ye-Peng; Pei, Chao; Li, Qian; Li, Lei; Koenigs, Rene M.; Xuan, Jun
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	44
Pages of publication	13141 - 13146
a	9.497 ± 0.0007 Å
b	14.1349 ± 0.001 Å
c	16.2663 ± 0.0011 Å
α	77.872 ± 0.006°
β	89.269 ± 0.006°
γ	87.51 ± 0.006°
Cell volume	2132.8 ± 0.3 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 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	0.0967
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280162 (current)	2023-01-06	cif/ Updating files of 1567835 Original log message: Adding full bibliography for 1567835.cif.	1567835.cif
278753	2022-10-25	cif/ Adding structures of 1567835 via cif-deposit CGI script.	1567835.cif