Crystallography Open Database

Information card for entry 1513447

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Structure parameters

Formula	C16 H18 N2 O3
Calculated formula	C16 H18 N2 O3
SMILES	O[C@@](C)(c1ncccc1)CNC(=O)[C@@H](O)c1ccccc1
Title of publication	Enantioselective addition of nitromethane to 2-acylpyridine N-oxides. Expanding the generation of quaternary stereocenters with the Henry reaction.
Authors of publication	Holmquist, Melireth; Blay, Gonzalo; Muñoz, M Carmen; Pedro, José R
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1204 - 1207
a	8.891 ± 0.0003 Å
b	9.473 ± 0.0002 Å
c	9.472 ± 0.0003 Å
α	90°
β	110.488 ± 0.001°
γ	90°
Cell volume	747.31 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513447.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513447.cif
104582	2014-03-11	cif/ Adding structures of 1513447 via cif-deposit CGI script.	1513447.cif