Crystallography Open Database

Information card for entry 7245754

Preview

Coordinates	7245754.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diethyl 2-acetamido-2-(cyclopropylmethyl)malonate
Formula	C21 H21 N O4
Calculated formula	C21 H21 N O4
SMILES	O(C(=O)N[C@H](C(=O)O)CC1CC1)CC1c2c(c3c1cccc3)cccc2
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	24.533 ± 0.0002 Å
b	5.04577 ± 0.00004 Å
c	30.1674 ± 0.0003 Å
α	90°
β	109.516 ± 0.001°
γ	90°
Cell volume	3519.82 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7245754.cif