Crystallography Open Database

Information card for entry 7211371

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Structure parameters

Formula	C27 H35 N3 O6
Calculated formula	C27 H35 N3 O6
SMILES	O(C(C)(C)C)C(=O)N([C@@H](C(=O)NC(C)(C)C(=O)Nc1cccc(c1)C(=O)OC)Cc1ccccc1)C
Title of publication	The unique crystallographic signature of a β-turn mimic nucleated by N-methylated phenylalanine and Aib as corner residue: conformational and self-assembly studies
Authors of publication	Konar, Anita Dutt
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	48
Pages of publication	10569
a	12.575 ± 0.004 Å
b	10.973 ± 0.003 Å
c	13.526 ± 0.005 Å
α	90°
β	105.577 ± 0.009°
γ	90°
Cell volume	1797.8 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1863
Residual factor for significantly intense reflections	0.0993
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2947
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7211371.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7211371.cif
91452	2013-12-13	cif/ Adding structures of 7211370, 7211371 via cif-deposit CGI script.	7211371.cif