Crystallography Open Database

Information card for entry 7063133

Preview

Coordinates	7063133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 N3 O7
Calculated formula	C37 H35 N3 O7
SMILES	c1(cc(cc(c1)C1OC[C@@H](N=1)c1ccccc1)C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C(=O)N[C@@H](C(=O)OC)Cc1ccccc1
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	18.807 ± 0.0002 Å
b	18.807 ± 0.0002 Å
c	19.0641 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6743 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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