Crystallography Open Database

Information card for entry 7159530

Preview

Coordinates	7159530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H36 Cl5 N4 O5
Calculated formula	C43 H36 Cl5 N4 O5
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	9.8337 ± 0.001 Å
b	10.0674 ± 0.001 Å
c	11.425 ± 0.0011 Å
α	70.975 ± 0.003°
β	81.134 ± 0.003°
γ	85.203 ± 0.003°
Cell volume	1055.84 ± 0.18 Å³
Cell temperature	272 K
Ambient diffraction temperature	272 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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