Crystallography Open Database

Information card for entry 4515642

Preview

Coordinates	4515642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.5 H15 Cl5 O3
Calculated formula	C25.5 H15 Cl5 O3
Title of publication	Enantioselective Synthesis of Biaryl Atropisomers via Pd/Norbornene-Catalyzed Three-Component Cross-Couplings
Authors of publication	Ding, Linlin; Sui, Xianwei; Gu, Zhenhua
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	6
Pages of publication	5630
a	11.39996 ± 0.00016 Å
b	31.0942 ± 0.0005 Å
c	19.9369 ± 0.0003 Å
α	90°
β	96.7204 ± 0.0015°
γ	90°
Cell volume	7018.53 ± 0.18 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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