Crystallography Open Database

Information card for entry 1553779

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Structure parameters

Formula	C21 H16 N2 O3
Calculated formula	C21 H16 N2 O3
SMILES	O=C(c1c2n(nc1)c(cc1c2cccc1)COC(=O)C)c1ccccc1
Title of publication	Synthesis of pyrazolo[5,1-a]isoquinolines through copper-catalyzed regioselective bicyclization of N-propargylic sulfonylhydrazones
Authors of publication	Tang, Hai-Tao; Zeng, Jia-Hao; Chen, Jun-Jia; Zhou, Yun-Bing; Li, Ren-Hao; Zhan, Zhuang-Ping
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	8
Pages of publication	1513
a	11.0348 ± 0.0007 Å
b	21.2718 ± 0.0012 Å
c	7.2221 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1695.2 ± 0.2 Å³
Cell temperature	184.3 ± 0.3 K
Ambient diffraction temperature	184.3 ± 0.3 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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