Crystallography Open Database

Information card for entry 4126798

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Structure parameters

Formula	C22 H21 N3 O4
Calculated formula	C22 H21 N3 O4
SMILES	O=C1NN([C@H]2c3ccccc3[C@H](C=C2)CC(=O)c2ccc(OC)cc2)C(=O)N1C.O=C1NN([C@@H]2c3ccccc3[C@@H](C=C2)CC(=O)c2ccc(OC)cc2)C(=O)N1C
Title of publication	Palladium-Catalyzed Dearomative syn-1,4-Carboamination.
Authors of publication	Okumura, Mikiko; Shved, Alexander S.; Sarlah, David
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	12.859 ± 0.0004 Å
b	10.0892 ± 0.0003 Å
c	15.2092 ± 0.0004 Å
α	90°
β	102.156 ± 0.0009°
γ	90°
Cell volume	1928.95 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.02 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	0.0391
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
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.	4126798.cif
204002	2017-12-06	cif/ Adding structures of 4126798 via cif-deposit CGI script.	4126798.cif