Crystallography Open Database

Information card for entry 7113957

Preview

Coordinates	7113957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl N O4 S2
Calculated formula	C27 H22 Cl N O4 S2
SMILES	S1C(=C2C(=O)N(c3ccc(cc3)C)C(=O)C3=C2CC(C(=C3)C(=O)OC)c2ccc(Cl)cc2)SCC1
Title of publication	Base-catalyzed bicyclization of dialkyl glutaconates with cinnamoylacetamides: a synthetic strategy for isoquinolinedione derivatives
Authors of publication	Lei Li; Yu-Long Zhao; He Wang; Yi-Jin Li; Xianxiu Xu; Qun Liu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	6458
a	12.384 ± 0.0011 Å
b	9.8375 ± 0.0008 Å
c	23.186 ± 0.0015 Å
α	90°
β	94.29 ± 0.007°
γ	90°
Cell volume	2816.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2511
Weighted residual factors for all reflections included in the refinement	0.2812
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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