Crystallography Open Database

Information card for entry 7109566

Preview

Coordinates	7109566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl3 F2 N O4
Calculated formula	C16 H20 Cl3 F2 N O4
Title of publication	Asymmetric syntheses of enantiopure C(5)-substituted transpentacins via diastereoselective Ireland-Claisen rearrangements
Authors of publication	Stephen G. Davies; Ai M. Fletcher; Paul M. Roberts; James E. Thomson; Charlotte M. Zammit
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7037
a	25.0016 ± 0.0005 Å
b	6.6915 ± 0.0001 Å
c	12.9605 ± 0.0002 Å
α	90°
β	110.83 ± 0.002°
γ	90°
Cell volume	2026.55 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections	0.0822
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	0.908
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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