Information card for entry 2004670

Structure parameters

• Chemical name: (S)-(+)-[(benzyloxymethyl)(tert-butyl)methylsilyl] methyl ketone 2,4,6- triisopropylphenylsulfonylhydrazone
• Formula: C30 H48 N2 O3 S Si
• Calculated formula: C30 H48 N2 O3 S Si
• SMILES: S(=O)(=O)(N/N=C([Si@@](COCc1ccccc1)(C)C(C)(C)C)\C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Absolute Configuration of (<i>S</i>)-(+)-[(Benzyloxymethyl)(<i>tert</i>-butyl)methylsilyl] Methyl Ketone
• Authors of publication: Bratovanov, S.; Linden, A.; Bienz, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1045 - 1047
• a: 10.89 ± 0.001 Å
• b: 17.714 ± 0.003 Å
• c: 8.94 ± 0.001 Å
• α: 97.24 ± 0.01°
• β: 105.824 ± 0.008°
• γ: 93.82 ± 0.01°
• Cell volume: 1636.8 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1446
• Weighted residual factors for significantly intense reflections: 0.127
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No