Crystallography Open Database

Information card for entry 4118984

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Structure parameters

Formula	C28 H22 Br Cl O4 S
Calculated formula	C28 H22 Br Cl O4 S
SMILES	Brc1ccc(S(=O)(=O)Oc2cc(OC)ccc2[C@H](c2ccc(Cl)cc2)/C=C/c2ccccc2)cc1
Title of publication	Enantioselective Addition of Boronates too-Quinone Methides Catalyzed by Chiral Biphenols
Authors of publication	Yi Luan; Scott E. Schaus
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	19965 - 19968
a	9.6294 ± 0.0005 Å
b	29.9291 ± 0.0015 Å
c	9.7605 ± 0.0005 Å
α	90°
β	116.237 ± 0.002°
γ	90°
Cell volume	2523.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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