Crystallography Open Database

Information card for entry 7117716

Preview

Coordinates	7117716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O4
Calculated formula	C15 H19 N O4
SMILES	c1cccc2CCC(C(=O)c12)N(C(=O)OC(C)(C)C)O
Title of publication	The Mukaiyama aldol reaction of in situ generated nitrosocarbonyl compounds: selective C-N bond formation and N-O bond cleavage in one-pot for alpha-amination of ketones
Authors of publication	Isai Ramakrishna; Gowri Sankar Grandhi; Harekrishna Sahoo; Mahiuddin Baidya
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13976
a	11.5083 ± 0.0008 Å
b	13.3657 ± 0.0009 Å
c	9.5834 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1474.08 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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