Crystallography Open Database

Information card for entry 4126802

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Structure parameters

Formula	C21.5 H26 Cl N3 O3
Calculated formula	C21.5 H26 Cl N3 O3
SMILES	ClCCl.O=C1N(NC(=O)N1C)[C@H]1C=C[C@H](c2ccccc12)[C@@H]1C(=O)CCCCCC1.O=C1N(NC(=O)N1C)[C@@H]1C=C[C@@H](c2ccccc12)[C@H]1C(=O)CCCCCC1
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	23.3397 ± 0.0005 Å
b	10.484 ± 0.0002 Å
c	17.3377 ± 0.0004 Å
α	90°
β	110.173 ± 0.001°
γ	90°
Cell volume	3982.17 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0671
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4126802.cif
254431	2020-07-21	cif/4 Fixing Z values and formulae	4126802.cif
204007	2017-12-06	cif/ Adding structures of 4126802 via cif-deposit CGI script.	4126802.cif