Crystallography Open Database

Information card for entry 4027500

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Structure parameters

Formula	C16 H26 N2 O3
Calculated formula	C16 H26 N2 O3
SMILES	C1(=O)[C@](c2ccc(cc2)C)(C)N([C@](C(C)C)(C)N1C)O.O
Title of publication	Fast Pd- and Pd/Cu-Catalyzed Direct C-H Arylation of Cyclic Nitrones. Application to the Synthesis of Enantiopure Quaternary α-Amino Esters
Authors of publication	Emilien Demory; Daniel Farran; Benoit Baptiste; Pierre Y. Chavant; Véronique Blandin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7901 - 7912
a	8.898 ± 0.0018 Å
b	11.057 ± 0.002 Å
c	16.775 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1650.4 ± 0.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.072
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027500.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027500.cif
81582	2013-04-15	cif/ Adding structures of 4027500 via cif-deposit CGI script.	4027500.cif