Crystallography Open Database

Information card for entry 2312134

Preview

Structure parameters

Chemical name	<i>N</i>-[(Benzyloxycarbonyl)alanyl]isoleucine
Formula	C17 H24 N2 O5
Calculated formula	C17 H24 N2 O5
SMILES	c1(ccccc1)COC(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](CC)C)C(=O)O
Title of publication	Z-Ala-Ile-OH, a dipeptide building block suitable for the formation of orthorhombic microtubes.
Authors of publication	Gessmann, Renate; Garcia-Saez, Isabel; Simatos, Georgios; Mitraki, Anna
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	7
Pages of publication	277 - 282
a	4.82 ± 0.001 Å
b	19.11 ± 0.004 Å
c	19.28 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1775.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0661
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.97625 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
284683 (current)	2023-06-29	cif/ hkl/ Adding structures of 2312134 via cif-deposit CGI script.	2312134.cif 2312134.hkl