Crystallography Open Database

Information card for entry 7129826

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Coordinates	7129826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H27 N O2 S
Calculated formula	C33 H27 N O2 S
Title of publication	Organocatalytic inverse-electron-demand Diels–Alder reaction between 5-alkenyl thiazolones and β,γ-unsaturated carbonyl compounds
Authors of publication	Yang, Kai-Xuan; Ji, Dong-Sheng; Zheng, Haixue; Gu, Yucheng; Xu, Peng-Fei
Journal of publication	Chemical Communications
Year of publication	2022
a	12.0118 ± 0.0002 Å
b	12.7811 ± 0.0002 Å
c	16.952 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2602.54 ± 0.08 Å³
Cell temperature	302.76 ± 0.1 K
Ambient diffraction temperature	302.76 ± 0.1 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	0.0397
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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