Crystallography Open Database

Information card for entry 7224714

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Structure parameters

Chemical name	Piv-Gly-L-Pro-SAnt-NH-IBu
Formula	C22 H34 N4 O5 S
Calculated formula	C22 H34 N4 O5 S
SMILES	S(=O)(=O)(NCC(C)C)c1c(NC(=O)[C@H]2N(C(=O)CNC(=O)C(C)(C)C)CCC2)cccc1
Title of publication	Residue dependent hydrogen bonding preferences in orthanilic acid-based short peptide β-turn motifs
Authors of publication	Jedhe, Ganesh S.; Vijayadas, Kuruppanthara N.; Kotmale, Amol; Sangtani, Ekta; Shinde, Dinesh R.; Gonnade, Rajesh G.; Rajamohanan, Pattuparambil R.; Sanjayan, G. J.
Journal of publication	RSC Adv.
Year of publication	2016
a	11.074 ± 0.003 Å
b	9.322 ± 0.002 Å
c	12.53 ± 0.003 Å
α	90°
β	107.562 ± 0.014°
γ	90°
Cell volume	1233.2 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224714.cif
179725	2016-03-25	cif/ Adding structures of 7224713, 7224714, 7224715, 7224716, 7224717 via cif-deposit CGI script.	7224714.cif