Crystallography Open Database

Information card for entry 4516194

Preview

Coordinates	4516194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N3 O3
Calculated formula	C22 H25 N3 O3
SMILES	c1(ccc2c(c1)C(C1(/C=C/c3ccc(cc3)N(C)C)N2CCO1)(C)C)N(=O)=O
Title of publication	Oxazolidine Transient Bases as Molecular Platforms for Testing Dynamic CO<sub>2</sub> Capture in Biochemical Systems.
Authors of publication	Sheng, Lan; Chen, Qiaonan; Wang, Chunyu; Chen, Hongwei; Zhang, Ting; Qin, Tianyou; Li, Minjie; Zhang, Jinyan; Ma, Jing; Zhang, Sean Xiao-An
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	2883 - 2894
a	21.333 ± 0.013 Å
b	7.865 ± 0.005 Å
c	11.834 ± 0.008 Å
α	90°
β	100.552 ± 0.014°
γ	90°
Cell volume	1952 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1497
Residual factor for significantly intense reflections	0.1103
Weighted residual factors for significantly intense reflections	0.3092
Weighted residual factors for all reflections included in the refinement	0.3416
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
226180 (current)	2019-11-10	cif/ Adding structures of 4516194 via cif-deposit CGI script.	4516194.cif