Crystallography Open Database

Information card for entry 4128501

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Structure parameters

Formula	C28 H25 Cl2 N7 O
Calculated formula	C28 H25 Cl2 N7 O
SMILES	c1c(c2ccccc2)nnn1[C@@H]1[C@@](c2c(cccc2)N1C(=O)C)(C)n1cc(c2ccccc2)nn1.C(Cl)Cl.c1c(c2ccccc2)nnn1[C@H]1[C@](c2c(cccc2)N1C(=O)C)(C)n1cc(c2ccccc2)nn1.C(Cl)Cl
Title of publication	Electrochemical Dearomative 2,3-Difunctionalization of Indoles.
Authors of publication	Wu, Ju; Dou, Yingchao; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	7
Pages of publication	2832 - 2837
a	15.6062 ± 0.0016 Å
b	9.7091 ± 0.001 Å
c	17.6166 ± 0.0016 Å
α	90°
β	105.033 ± 0.003°
γ	90°
Cell volume	2578 ± 0.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.1474
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4128501.cif
221586	2019-11-03	cif/ Adding structures of 4128501 via cif-deposit CGI script.	4128501.cif