Crystallography Open Database

Information card for entry 4025392

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Structure parameters

Formula	C22 H13 Cl3 N4 O3
Calculated formula	C22 H13 Cl3 N4 O3
SMILES	O=C1N(C(=O)c2cccc3c2c1c(c1c3ccnc1)C(=O)c1cncnc1)C.C(Cl)(Cl)Cl
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	9.1223 ± 0.0002 Å
b	10.2911 ± 0.0002 Å
c	12.3139 ± 0.0002 Å
α	69.152 ± 0.001°
β	77.562 ± 0.001°
γ	70.655 ± 0.001°
Cell volume	1013.08 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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