Crystallography Open Database

Information card for entry 7208680

7208679 << 7208680 >> 7208681

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Structure parameters

Formula	C21 H28 N4 O6
Calculated formula	C21 H28 N4 O6
SMILES	O(C(=O)c1cc(NC(=O)C(NC(=O)[C@H](NC(=O)OC(C)(C)C)CC#N)(C)C)ccc1)C
Title of publication	mABA inserted supramolecular triple helix formation in the solid state in synthetic tripeptides containing β-cyanoalanine and Aib as corner residues
Authors of publication	Konar, Anita Dutt
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6689
a	6.0152 ± 0.0011 Å
b	12.442 ± 0.002 Å
c	29.838 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2233.1 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1045
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	0.799
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7208680.cif
180417	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208680.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208680.cif
71451	2013-01-20	cif/ Adding structures of 7208680, 7208681 via cif-deposit CGI script.	7208680.cif