Crystallography Open Database

Information card for entry 7128482

Preview

Coordinates	7128482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Cl N O3
Calculated formula	C11 H12 Cl N O3
SMILES	Clc1ccc(CN2C[C@H](O)COC2=O)cc1
Title of publication	Switchable synthesis of cyclic carbamates by carbon dioxide fixation at atmospheric pressure.
Authors of publication	Toda, Yasunori; Shishido, Minoru; Aoki, Tatsuya; Sukegawa, Kimiya; Suga, Hiroyuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	54
Pages of publication	6672 - 6675
a	9.0808 ± 0.0012 Å
b	10.5099 ± 0.0014 Å
c	11.796 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1125.8 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1527
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
268600 (current)	2021-09-06	cif/ Updating files of 7128482 Original log message: Adding full bibliography for 7128482.cif.	7128482.cif
266335	2021-06-10	cif/ Adding structures of 7128482 via cif-deposit CGI script.	7128482.cif