Crystallography Open Database

Information card for entry 4118475

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Structure parameters

Formula	C9 H12 O4 S
Calculated formula	C9 H12 O4 S
Title of publication	Asymmetric Formal Carbonyl-Ene Reactions of Formaldehyde tert-Butyl Hydrazone with α-Keto Esters: Dual Activation by Bis-urea Catalysts
Authors of publication	Ana Crespo-Peña; David Monge; Eloísa Martín-Zamora; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12912 - 12915
a	12.3447 ± 0.0004 Å
b	12.3447 ± 0.0004 Å
c	5.9591 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	786.45 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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