Crystallography Open Database

Information card for entry 1552767

Preview

Coordinates	1552767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N3 O P
Calculated formula	C19 H18 N3 O P
SMILES	[P@@](=O)(c1c(cccc1)C)(C#C)c1nnn(c1)Cc1ccc(cc1)C
Title of publication	Enantioselective synthesis of <i>P</i>-chiral tertiary phosphine oxides with an ethynyl group <i>via</i> Cu(i)-catalyzed azide-alkyne cycloaddition.
Authors of publication	Zhu, Ren-Yi; Chen, Long; Hu, Xiao-Si; Zhou, Feng; Zhou, Jian
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	1
Pages of publication	97 - 106
a	9.0625 ± 0.0007 Å
b	10.9721 ± 0.0008 Å
c	18.2236 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1812.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
248867 (current)	2020-03-05	cif/ Updating files of 1552766, 1552767, 1552768, 1552769, 1552770, 1552771, 1552772 Original log message: Adding full bibliography for 1552766--1552772.cif.	1552767.cif
247630	2020-02-04	cif/ Updating files of 1552766, 1552767, 1552768, 1552769, 1552770, 1552771, 1552772 Original log message: Adding full bibliography for 1552766--1552772.cif.	1552767.cif
223436	2019-11-07	cif/ Adding structures of 1552766, 1552767, 1552768, 1552769, 1552770, 1552771, 1552772 via cif-deposit CGI script.	1552767.cif