Crystallography Open Database

Information card for entry 4126800

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Structure parameters

Formula	C20 H23 N3 O3
Calculated formula	C20 H23 N3 O3
SMILES	O=C1N(NC(=O)N1C)[C@@H]1C=C[C@@H](c2ccccc12)[C@H]1C(=O)CCCCC1.O=C1N(NC(=O)N1C)[C@H]1C=C[C@H](c2ccccc12)[C@@H]1C(=O)CCCCC1
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	14.6098 ± 0.0004 Å
b	9.8496 ± 0.0003 Å
c	12.5608 ± 0.0004 Å
α	90°
β	100.906 ± 0.001°
γ	90°
Cell volume	1774.86 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 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	0.047
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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.	4126800.cif
204005	2017-12-06	cif/ Adding structures of 4126800 via cif-deposit CGI script.	4126800.cif