Crystallography Open Database

Information card for entry 4515467

Preview

Coordinates	4515467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O4
Calculated formula	C17 H15 N O4
SMILES	O(c1ccccc1[C@H]1CC(=O)OC1)C(=O)Nc1ccccc1
Title of publication	Phosphothreonine (pThr)-Based Multifunctional Peptide Catalysis for Asymmetric Baeyer-Villiger Oxidations of Cyclobutanones.
Authors of publication	Featherston, Aaron L.; Shugrue, Christopher R.; Mercado, Brandon Q.; Miller, Scott J.
Journal of publication	ACS catalysis
Year of publication	2019
Journal volume	9
Journal issue	1
Pages of publication	242 - 252
a	13.5517 ± 0.0003 Å
b	9.2461 ± 0.0001 Å
c	11.8061 ± 0.0003 Å
α	90°
β	106.796 ± 0.002°
γ	90°
Cell volume	1416.2 ± 0.05 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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