Crystallography Open Database

Information card for entry 2242576

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Structure parameters

Chemical name	2-(2-{[(Benzyloxy)carbonyl]amino}acetamido)-2-methylpropanoic acid
Formula	C14 H18 N2 O5
Calculated formula	C14 H18 N2 O5
SMILES	c1(ccccc1)COC(=O)NCC(=O)NC(C)(C)C(=O)O
Title of publication	Crystal structures of <i>Z</i>–Gly–Aib–O^{-^}·0.5Ca^2+^·H~2~O and <i>Z</i>–Gly–Aib–OH
Authors of publication	Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	8
Pages of publication	1173 - 1177
a	9.526 ± 0.0019 Å
b	28.608 ± 0.006 Å
c	10.27 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2798.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0903
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	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242576.cif 2242576.hkl
209275	2018-07-26	cif/ hkl/ Adding structures of 2242575, 2242576 via cif-deposit CGI script.	2242576.cif 2242576.hkl