Crystallography Open Database

Information card for entry 7155698

Preview

Coordinates	7155698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O2.5
Calculated formula	C23 H22.5 N2 O2.5
SMILES	O=C(N)CCn1c(c(c2ccccc2)c2c1cccc2)c1ccccc1.O.O
Title of publication	Rhodium-Catalyzed Redox-Neutral Coupling of Phenidones with Alkynes
Authors of publication	Fan, Zhoulong; Lu, Heng; Li, Wei; Geng, Kaijun; Zhang, Ao
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	24.0516 ± 0.0014 Å
b	8.6236 ± 0.0005 Å
c	20.5558 ± 0.001 Å
α	90°
β	106.207 ± 0.003°
γ	90°
Cell volume	4094.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.1177
Weighted residual factors for significantly intense reflections	0.3849
Weighted residual factors for all reflections included in the refinement	0.4122
Goodness-of-fit parameter for all reflections included in the refinement	1.768
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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