Crystallography Open Database

Information card for entry 7117797

Preview

Coordinates	7117797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 Br O5
Calculated formula	C12 H15 Br O5
SMILES	Brc1ccc(C(C(OC)OC)(C(=O)O)OC)cc1
Title of publication	Rhodium-catalysed alkoxylation/acetalization of diazo compounds: one-step synthesis of highly functionalised quaternary carbon centres
Authors of publication	Jola Pospech; Alastair J. J. Lennox; Matthias Beller
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14505
a	12.7047 ± 0.0006 Å
b	8.5755 ± 0.0004 Å
c	13.6576 ± 0.0006 Å
α	90°
β	115.546 ± 0.0007°
γ	90°
Cell volume	1342.52 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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