Crystallography Open Database

Information card for entry 7245756

Preview

Coordinates	7245756.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-acetamido-3-cyclopropylpropanoic acid
Formula	C8 H13 N O3
Calculated formula	C8 H13 N O3
SMILES	O=C(NC(C(=O)O)CC1CC1)C
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	14.6622 ± 0.0001 Å
b	11.4293 ± 0.0001 Å
c	21.6168 ± 0.0001 Å
α	90°
β	90.601 ± 0.001°
γ	90°
Cell volume	3622.32 ± 0.04 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7245756.cif