Crystallography Open Database

Information card for entry 2105592

Preview

Coordinates	2105592.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-tert-butyloxycarbonyl-L-phenylalanyl-L-leucine benzyl ester
Formula	C27 H36 N2 O5
Calculated formula	C27 H36 N2 O5
SMILES	CC(C[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C
Title of publication	Structure and molecular modelling of protected dipeptide fragment (Boc‒Phe‒Leu‒OBzl) of enkephalin
Authors of publication	Antolić, S.; Teichert, M.; Sheldrick, G.; Kojić-Prodić, B.; Čudić, M.; Horvat, Š.
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	6
Pages of publication	975 - 984
a	13.706 ± 0.003 Å
b	22.8 ± 0.005 Å
c	30.674 ± 0.006 Å
α	90°
β	97.15 ± 0.03°
γ	90°
Cell volume	9511 ± 4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0569
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105592.cif
90928	2013-11-21	cif/ Adding structures of 2105592 via cif-deposit CGI script.	2105592.cif