Crystallography Open Database

Information card for entry 4113624

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Structure parameters

Formula	C15 H15 Br3 O4
Calculated formula	C15 H15 Br3 O4
SMILES	Brc1c(OC)ccc(c1)[C@]1(C(=O)C(Br)Br)C(=O)OC(C1)(C)C
Title of publication	Catalytic Enantioselective Synthesis of Quaternary Stereocenters via Intermolecular C-Acylation of Silyl Ketene Acetals: Dual Activation of the Electrophile and the Nucleophile
Authors of publication	Ara H. Mermerian; Gregory C. Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4050 - 4051
a	6.7476 ± 0.0008 Å
b	12.5932 ± 0.0015 Å
c	20.305 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1725.4 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
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	0.0906
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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