Crystallography Open Database

Information card for entry 7245755

Preview

Coordinates	7245755.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ac-b-cyclopropyl-(R,S)-Ala-OH], 2-(cyclopropylmethyl)-2-acetamidopropanedioic acid hydrate
Formula	C9 H15 N O6
Calculated formula	C9 H15 N O6
SMILES	OC(=O)C(NC(=O)C)(C(=O)O)CC1CC1.O
Title of publication	Supramolecular synthon hierarchy in cyclopropyl-containing peptide-derived compounds
Authors of publication	Bojarska, Joanna; Wolf, Wojciech M.; Fruziński, Andrzej; Kaczmarek, Krzysztof; Lesnikowski, Zbigniew J.; Kraj, Agata; Zielenkiewicz, Piotr; Madura, Izabela Dorota; Borowiecki, Paweł; Remko, Milan; Breza, Martin
Journal of publication	CrystEngComm
Year of publication	2022
a	13.7292 ± 0.0001 Å
b	10.9084 ± 0.0001 Å
c	14.8292 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2220.87 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0306
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278944 (current)	2022-11-05	cif/ Adding structures of 7245752, 7245753, 7245754, 7245755, 7245756 via cif-deposit CGI script.	7245755.cif