Crystallography Open Database

Information card for entry 7063127

Preview

Coordinates	7063127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O4
Calculated formula	C19 H20 N2 O4
SMILES	c1(ccc(c2ccccc12)C1=NC(CO1)(C)C)C(=O)NCC(=O)OC
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	14.4335 ± 0.0002 Å
b	13.2892 ± 0.0002 Å
c	9.499 ± 0.0002 Å
α	90°
β	105.099 ± 0.002°
γ	90°
Cell volume	1759.1 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0587
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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