Crystallography Open Database

Information card for entry 7063125

Preview

Coordinates	7063125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O4
Calculated formula	C20 H22 N2 O4
SMILES	c1c(ccc2cc(ccc12)C1=NC(CO1)(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	22.688 ± 0.004 Å
b	5.2784 ± 0.0006 Å
c	16.099 ± 0.002 Å
α	90°
β	105.082 ± 0.017°
γ	90°
Cell volume	1861.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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