Information card for entry 1502902

Structure parameters

• Formula: C12 H15 N O2 S
• Calculated formula: C12 H15 N O2 S
• SMILES: S1(=O)(=O)CC2(N(CC2)Cc2ccccc2)C1
• Title of publication: Synthesis and structural analysis of a new class of azaspiro[3.3]heptanes as building blocks for medicinal chemistry.
• Authors of publication: Burkhard, Johannes A.; Guérot, Carine; Knust, Henner; Rogers-Evans, Mark; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1944 - 1947
• a: 11.3919 ± 0.0002 Å
• b: 28.3759 ± 0.0006 Å
• c: 18.3852 ± 0.0005 Å
• α: 90°
• β: 95.9248 ± 0.0014°
• γ: 90°
• Cell volume: 5911.4 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.1633
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No