Crystallography Open Database

Information card for entry 1557207

Preview

Coordinates	1557207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 N3 O2
Calculated formula	C19 H29 N3 O2
SMILES	[NH3+]C1CCCCC1.N(=C\c1ncccc1C(=O)[O-])/C1CCCCC1
Title of publication	n →π* interactions as a versatile tool for controlling dynamic imine chemistry in both organic and aqueous media
Authors of publication	Chen, Hang; Ye, Hebo; Hai, Yu; Zhang, Ling; You, Lei
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	10
Pages of publication	2707 - 2715
a	17.03 ± 0.02 Å
b	10.58 ± 0.01 Å
c	22.26 ± 0.04 Å
α	90°
β	103.23 ± 0.03°
γ	90°
Cell volume	3904 ± 9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1482
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2275
Weighted residual factors for all reflections included in the refinement	0.2777
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
257290 (current)	2020-10-06	cif/ Updating files of 1557206, 1557207 Original log message: Adding full bibliography for 1557206--1557207.cif.	1557207.cif
250215	2020-04-05	cif/ Updating files of 1557206, 1557207 Original log message: Adding full bibliography for 1557206--1557207.cif.	1557207.cif
247424	2020-02-01	cif/ Adding structures of 1557206, 1557207 via cif-deposit CGI script.	1557207.cif