Crystallography Open Database

Information card for entry 4123252

Preview

Coordinates	4123252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O2
Calculated formula	C23 H20 N2 O2
SMILES	c1(=O)c(c(c2c(cccc2n1C)c1c(cccn1)C)c1ccccc1)CO
Title of publication	Rh-Catalyzed Decarbonylative Coupling with Alkynes via C-C Activation of Isatins.
Authors of publication	Zeng, Rong; Dong, Guangbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	4
Pages of publication	1408 - 1411
a	14.428 ± 0.009 Å
b	14.478 ± 0.009 Å
c	17.101 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	3572 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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