Crystallography Open Database

Information card for entry 7245752

Preview

Coordinates	7245752.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fmoc-b-cyclopropyl-(S)-Ala-OH
Chemical name	(2S)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
Formula	C13 H21 N O5
Calculated formula	C13 H21 N O5
SMILES	N(C(=O)C)C(CC1CC1)(C(=O)OCC)C(=O)OCC
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	9.589 ± 0.002 Å
b	12.661 ± 0.003 Å
c	11.779 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1430 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
278944 (current)	2022-11-05	cif/ Adding structures of 7245752, 7245753, 7245754, 7245755, 7245756 via cif-deposit CGI script.	7245752.cif