Crystallography Open Database

Information card for entry 4132123

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Structure parameters

Formula	C18 H23 N3 O2 Si
Calculated formula	C18 H23 N3 O2 Si
SMILES	[Si](C1=CC=C[C@H]([C@@H]1N1NC(=O)N(C1=O)C)c1ccccc1)(C)(C)C.[Si](C1=CC=C[C@@H]([C@H]1N1NC(=O)N(C1=O)C)c1ccccc1)(C)(C)C
Title of publication	Nickel-Catalyzed Dearomative trans-1,2-Carboamination.
Authors of publication	Hernandez, Lucas W.; Klöckner, Ulrich; Pospech, Jola; Hauss, Lilian; Sarlah, David
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	13
Pages of publication	4503 - 4507
a	11.5544 ± 0.0018 Å
b	6.1514 ± 0.0009 Å
c	25.784 ± 0.004 Å
α	90°
β	93.021 ± 0.008°
γ	90°
Cell volume	1830.1 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 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	0.0616
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132123.cif
242169	2019-11-26	cif/ Adding structures of 4132123 via cif-deposit CGI script.	4132123.cif