Crystallography Open Database

Information card for entry 4025393

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Structure parameters

Formula	C22 H16 N4 O4
Calculated formula	C22 H15 N4 O4
SMILES	O=C1N(C(=O)c2c3c1c(c1cncnc1c3ccc2)C(=O)c1cnccc1)C.OC
Title of publication	Photoinduced Tandem Reactions of Isoquinoline-1,3,4-trione with Alkynes To Build Aza-polycycles
Authors of publication	Haitao Yu; Jinbo Li; Zhuangfei Kou; Xuewen Du; Yi wei; Hoong-Kun Fun; Jianhua Xu; Yan Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	2989 - 3001
a	8.531 ± 0.0017 Å
b	26.709 ± 0.005 Å
c	8.869 ± 0.0018 Å
α	90°
β	106.52 ± 0.03°
γ	90°
Cell volume	1937.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1902
Residual factor for significantly intense reflections	0.1211
Weighted residual factors for significantly intense reflections	0.2616
Weighted residual factors for all reflections included in the refinement	0.2912
Goodness-of-fit parameter for all reflections included in the refinement	1.427
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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