Crystallography Open Database

Information card for entry 7159529

Preview

Coordinates	7159529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N3 O4 S
Calculated formula	C25 H21 N3 O4 S
Title of publication	Squaramide-catalyzed asymmetric regioselective allylic alkylation of 4-aminopyrazolones with Morita-Baylis-Hillman carbonates.
Authors of publication	Xue, Aiqi; Wei, Shiqiang; Wei, Xingfu; Huang, Yue; Qu, Jingping; Wang, Baomin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	35
Pages of publication	7173 - 7179
a	11.7405 ± 0.0007 Å
b	11.7405 ± 0.0007 Å
c	16.9107 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2331 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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