Crystallography Open Database

Information card for entry 4127281

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Structure parameters

Formula	C15 H20 N2 O3
Calculated formula	C15 H20 N2 O3
SMILES	O=C(N1CCc2ccccc12)[C@H](C)[C@@H](N(=O)=O)C(C)C
Title of publication	Nickel-Catalyzed Asymmetric C-Alkylation of Nitroalkanes: Synthesis of Enantioenriched β-Nitroamides.
Authors of publication	Devannah, Vijayarajan; Sharma, Rajgopal; Watson, Donald A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	21
Pages of publication	8436 - 8440
a	9.4957 ± 0.0003 Å
b	12.3869 ± 0.0004 Å
c	12.5187 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1472.48 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4127281.cif
223212	2019-11-04	cif/ Updating files of 4127279, 4127280, 4127281 Original log message: Adding full bibliography for 4127279--4127281.cif.	4127281.cif
215331	2019-05-21	cif/ Adding structures of 4127281 via cif-deposit CGI script.	4127281.cif