Crystallography Open Database

Information card for entry 4027498

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Structure parameters

Formula	C13 H17 N O2
Calculated formula	C13 H17 N O2
SMILES	O(c1ccc(cc1)C1=N(=O)C(CC1)(C)C)C
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	20.131 ± 0.004 Å
b	5.594 ± 0.0011 Å
c	10.268 ± 0.002 Å
α	90°
β	93.24 ± 0.03°
γ	90°
Cell volume	1154.5 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
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	0.0925
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
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.	4027498.cif
178453	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 4/02/74.	4027498.cif
81580	2013-04-15	cif/ Adding structures of 4027498 via cif-deposit CGI script.	4027498.cif