Crystallography Open Database

Information card for entry 2242575

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Structure parameters

Chemical name	Calcium(II) bis[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-2-methylpropanoate] monohydrate
Formula	C28 H38 Ca N4 O12
Calculated formula	C28 H38 Ca N4 O12
SMILES	[Ca]12([O]=C(OCc3ccccc3)NCC(=O)NC(C)(C)C(=O)O1)([O]=C(OCc1ccccc1)NCC(=O)NC(C)(C)C(=O)O2)([OH2])[OH2]
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	14.996 ± 0.003 Å
b	5.574 ± 0.0011 Å
c	20.607 ± 0.004 Å
α	90°
β	112.55 ± 0.03°
γ	90°
Cell volume	1590.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.59038 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
223448 (current)	2019-11-07	cif/2 Fixing Z values and formulae	2242575.cif 2242575.hkl
209275	2018-07-26	cif/ hkl/ Adding structures of 2242575, 2242576 via cif-deposit CGI script.	2242575.cif 2242575.hkl