Crystallography Open Database

Information card for entry 4037086

Preview

Coordinates	4037086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Br O4
Calculated formula	C16 H17 Br O4
Title of publication	Formation of δ-Lactones by Cerium-Catalyzed, Baeyer-Villiger-Type Coupling of β-Oxoesters, Enol Acetates, and Dioxygen.
Authors of publication	Geibel, Irina; Dierks, Anna; Schmidtmann, Marc; Christoffers, Jens
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7790 - 7798
a	9.1684 ± 0.0013 Å
b	7.1253 ± 0.0011 Å
c	22.658 ± 0.004 Å
α	90°
β	92.64 ± 0.003°
γ	90°
Cell volume	1478.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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