Crystallography Open Database

Information card for entry 1576042

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Coordinates	1576042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N O6 S
Calculated formula	C30 H25 N O6 S
Title of publication	Palladium-catalysed asymmetric annulations of Morita-Baylis-Hillman carbonates with allenes or alkenes via migratory insertion
Authors of publication	Huang, Jin-Yu; Qin, Xin-Ting; Rao, Han-Wen; Chen, Zhi-Chao; Zhu, Lei; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
Journal of publication	Chemical Science
Year of publication	2025
a	16.834 ± 0.005 Å
b	16.834 ± 0.005 Å
c	8.235 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2021 ± 1.1 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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