Crystallography Open Database

Information card for entry 7115925

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Structure parameters

Formula	C26 H23 N3 O
Calculated formula	C26 H23 N3 O
SMILES	O=C(n1cccc1)[C@]([C@H](C(CC=C)(C#N)C#N)c1ccccc1)(C)c1ccccc1.O=C(n1cccc1)[C@@]([C@@H](C(CC=C)(C#N)C#N)c1ccccc1)(C)c1ccccc1
Title of publication	Multicomponent decarboxylative allylations
Authors of publication	Yamuna Ariyarathna; Jon A. Tunge
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14049
a	10.2923 ± 0.0005 Å
b	10.9894 ± 0.0005 Å
c	11.0415 ± 0.0005 Å
α	62.35 ± 0.002°
β	71.634 ± 0.002°
γ	88.285 ± 0.002°
Cell volume	1039.8 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115925.cif
180273	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115925.cif
128135	2014-12-04	cif/ Adding structures of 7115925 via cif-deposit CGI script.	7115925.cif