Crystallography Open Database

Information card for entry 4034981

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Structure parameters

Formula	C20 H14 Cl N3 O
Calculated formula	C20 H14 Cl N3 O
SMILES	Clc1cc2c(=O)n3CC=Cc4c5ccccc5n(C)c4c3nc2cc1
Title of publication	Gold-Catalyzed Selective 6-exo-dig and 7-endo-dig Cyclizations of Alkyn-Tethered Indoles To Prepare Rutaecarpine Derivatives.
Authors of publication	Kong, Xiang-Fei; Zhan, Feng; He, Guo-Xue; Pan, Cheng-Xue; Gu, Chen-Xi; Lu, Ke; Mo, Dong-Liang; Su, Gui-Fa
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	2006 - 2017
a	7.489 ± 0.004 Å
b	11.278 ± 0.005 Å
c	19.529 ± 0.009 Å
α	80.568 ± 0.007°
β	88.97 ± 0.007°
γ	79.02 ± 0.007°
Cell volume	1597.2 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0465
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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