Crystallography Open Database

Information card for entry 4117760

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Structure parameters

Formula	C18 H21 N O3
Calculated formula	C18 H21 N O3
SMILES	O1C[C@@H](c2c3ccccc3n(c2C)C)[C@H](C(=O)C(C)C)C1=O.O1C[C@H](c2c3ccccc3n(c2C)C)[C@@H](C(=O)C(C)C)C1=O
Title of publication	Palladium-Catalyzed Dehydrogenative β'-Functionalization of β-Keto Esters with Indoles at Room Temperature
Authors of publication	Mikko V. Leskinen; Kai-Tai Yip; Arto Valkonen; Petri M. Pihko
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5750 - 5753
a	13.9405 ± 0.0004 Å
b	5.5449 ± 0.0001 Å
c	21.0383 ± 0.0006 Å
α	90°
β	107.817 ± 0.003°
γ	90°
Cell volume	1548.24 ± 0.07 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	4
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	0.0512
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54183 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117760.cif
178948	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77.	4117760.cif
74883	2013-03-04	cif/ Adding structures of 4117760 via cif-deposit CGI script.	4117760.cif