Crystallography Open Database

Information card for entry 4516195

Preview

Coordinates	4516195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 N2 O3 S
Calculated formula	C23 H28 N2 O3 S
SMILES	c1(ccc2c(c1)C(C1(/C=C/c3ccc(cc3)N(C)C)N2CCO1)(C)C)S(=O)(=O)C
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	23.398 ± 0.003 Å
b	7.4277 ± 0.001 Å
c	12.2111 ± 0.0014 Å
α	90°
β	92.075 ± 0.004°
γ	90°
Cell volume	2120.8 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.1076
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
226181 (current)	2019-11-10	cif/ Adding structures of 4516195 via cif-deposit CGI script.	4516195.cif