Crystallography Open Database

Information card for entry 7213507

Preview

Coordinates	7213507.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	H-L-(αMe)Hyv-L-Val-OMe
Formula	C12 H23 N O4
Calculated formula	C12 H23 N O4
SMILES	O[C@](C(C)C)(C)C(=O)N[C@@H](C(C)C)C(=O)OC
Title of publication	(αMe)Hyv: chemo-enzymatic synthesis, and preparation and preferred conformation of model depsipeptidesElectronic supplementary information (ESI) available: analytical data. See http://www.rsc.org/suppdata/p2/b1/b107691b/
Authors of publication	Peggion, Cristina; Barazza, Alessandra; Formaggio, Fernando; Crisma, Marco; Toniolo, Claudio; Villa, Marzia; Tomasini, Claudia; Mayrhofer, Herbert; Pöchlauer, Peter; Kaptein, Bernard; Broxterman, Quirinus B.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	3
Pages of publication	644
a	5.9 ± 0.002 Å
b	10.151 ± 0.003 Å
c	12.088 ± 0.003 Å
α	90°
β	100.64 ± 0.03°
γ	90°
Cell volume	711.5 ± 0.4 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	0.0436
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
180466 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35.	7213507.cif
96327	2014-01-29	cif/ Adding structures of 7213507, 7213508, 7213509, 7213510 via cif-deposit CGI script.	7213507.cif