Crystallography Open Database

Information card for entry 7234858

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Coordinates	7234858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O S
Calculated formula	C28 H26 N2 O S
Title of publication	Combined inorganic base promoted N-addition/[2,3]-sigmatropic rearrangement to construct homoallyl sulfur-containing pyrazolones
Authors of publication	Shen, Shou-Jie; Du, Xiao-Li; Xu, Xiao-Li; Wu, Yue-Hua; Zhao, Ming-gang; Liang, Jin-Yan
Journal of publication	RSC Advances
Year of publication	2019
Journal volume	9
Journal issue	60
Pages of publication	34912
a	12.3067 ± 0.0003 Å
b	18.4393 ± 0.0004 Å
c	21.0597 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4779.01 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.186
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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