Crystallography Open Database

Information card for entry 7063124

Preview

Coordinates	7063124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N2 O4
Calculated formula	C16 H20 N2 O4
SMILES	c1(ccc(cc1)C1OCC(N=1)(C)C)C(=O)N[C@H](C(=O)OC)C
Title of publication	Oxazoline amino acid bioconjugates: one-pot synthesis and analysis of supramolecular interactions
Authors of publication	Bakija, Marija; Perić, Berislav; Kirin, Srećko I.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	19
Pages of publication	8702 - 8719
a	7.3061 ± 0.0001 Å
b	7.3061 ± 0.0001 Å
c	29.5083 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1575.13 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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