Crystallography Open Database

Information card for entry 7155910

Preview

Coordinates	7155910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H21 N O S
Calculated formula	C33 H21 N O S
SMILES	s1ccc2c1c(=O)n1c(c2c2ccccc2)c2ccccc2c(c2ccccc2)c1c1ccccc1
Title of publication	Ru-catalysed synthesis of fused heterocycle-pyridinones and -pyrones
Authors of publication	Urriolabeitia, Esteban Pablo; Ruiz, Sara; Carrera, Clara; Villuendas, Pedro
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	22.0506 ± 0.0011 Å
b	10.8562 ± 0.0004 Å
c	22.7711 ± 0.0009 Å
α	90°
β	114.574 ± 0.006°
γ	90°
Cell volume	4957.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1554
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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