Crystallography Open Database

Information card for entry 7245753

Preview

Coordinates	7245753.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(cyclopropylmethyl)-2-acetamidopropanedioic acid
Formula	C9 H13 N O5
Calculated formula	C9 H13 N O5
SMILES	O=C(O)C(NC(=O)C)(C(=O)O)CC1CC1
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	7.49868 ± 0.00019 Å
b	8.0934 ± 0.0002 Å
c	9.4854 ± 0.0002 Å
α	83.844 ± 0.002°
β	73.807 ± 0.002°
γ	69.194 ± 0.003°
Cell volume	516.76 ± 0.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	7245753.cif