Crystallography Open Database

Information card for entry 7158082

Preview

Coordinates	7158082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Cl N O S
Calculated formula	C24 H16 Cl N O S
SMILES	Clc1cc(C#C[C@]2(N=C(SC2=O)c2ccccc2)Cc2ccccc2)ccc1
Title of publication	Asymmetric catalytic alkynylation of thiazolones and azlactones for synthesis of quaternary α-amino acid precursors.
Authors of publication	Meng, Beibei; Shi, Qian; Meng, Yuan; Chen, Jie; Cao, Weiguo; Wu, Xiaoyu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	23
Pages of publication	5087 - 5092
a	10.7761 ± 0.0005 Å
b	8.5009 ± 0.0004 Å
c	11.6925 ± 0.0005 Å
α	90°
β	112.539 ± 0.002°
γ	90°
Cell volume	989.3 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267251 (current)	2021-07-05	cif/ Updating files of 7158082 Original log message: Adding full bibliography for 7158082.cif.	7158082.cif
265252	2021-05-16	cif/ Adding structures of 7158082 via cif-deposit CGI script.	7158082.cif