Crystallography Open Database

Information card for entry 4519353

4519352 << 4519353 >> 4519354

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Coordinates	4519353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 F N2 O5
Calculated formula	C15 H23 F N2 O5
SMILES	COC(=O)[C@H](C)NC(=O)[C@@H]1[C@H]2C[C@]2(CN1C(=O)OC(C)(C)C)F
Title of publication	Fluorocyclopropane-Containing Proline Analogue: Synthesis and Conformation of an Item in the Peptide Chemist's Toolbox.
Authors of publication	Pons, Amandine; Decaens, Jonathan; Najjar, Riham; Otog, Nansalmaa; Arribat, Mathieu; Jolly, Sandrine; Couve-Bonnaire, Samuel; Sebban, Muriel; Coadou, Gael; Oulyadi, Hassan; Speybrouck, David; Iwasa, Seiji; Charette, André B; Poisson, Thomas; Jubault, Philippe
Journal of publication	ACS omega
Year of publication	2022
Journal volume	7
Journal issue	6
Pages of publication	4868 - 4878
a	6.5137 ± 0.0014 Å
b	15.684 ± 0.003 Å
c	17.611 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1799.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1659
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	0.869
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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