Crystallography Open Database

Information card for entry 4107750

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Structure parameters

Formula	C19 H21 N O3
Calculated formula	C19 H21 N O3
SMILES	c1c2c(C(=O)N3[C@H](C(=O)OC3(C)C)C(C)C)cccc2ccc1
Title of publication	Tertiary Aromatic Amide for Memory of Chirality: Access to Enantioenriched α-Substituted Valine
Authors of publication	Mathieu Branca; Didier Gori; Régis Guillot; Valérie Alezra; Cyrille Kouklovsky
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5864 - 5865
a	11.7576 ± 0.0007 Å
b	12.0196 ± 0.0007 Å
c	24.3109 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3435.7 ± 0.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0592
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4107750.cif
178823	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/77.	4107750.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107750.cif
55899	2012-05-07	cif/ Adding structures of 4107750 via cif-deposit CGI script.	4107750.cif