Crystallography Open Database

Information card for entry 4126796

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Structure parameters

Formula	C23 H23 N3 O4
Calculated formula	C23 H23 N3 O4
SMILES	O=C1N(NC(=O)n1C)[C@H]1c2ccccc2[C@H](C=C1)[C@@H](C(=O)OCC)c1ccccc1.O=C1N(NC(=O)n1C)[C@@H]1c2ccccc2[C@@H](C=C1)[C@H](C(=O)OCC)c1ccccc1
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	27.252 ± 0.0006 Å
b	9.6333 ± 0.0002 Å
c	16.9545 ± 0.0004 Å
α	90°
β	116.892 ± 0.001°
γ	90°
Cell volume	3969.68 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4126796.cif
204000	2017-12-06	cif/ Adding structures of 4126796 via cif-deposit CGI script.	4126796.cif