Information card for entry 1503488

Structure parameters

• Formula: C19 H20 N2 O3 S
• Calculated formula: C19 H20 N2 O3 S
• SMILES: S(=O)(=O)(N1CC2(C(=O)CN2Cc2ccccc2)C1)c1ccc(cc1)C
• Title of publication: Expanding the azaspiro[3.3]heptane family: synthesis of novel highly functionalized building blocks.
• Authors of publication: Burkhard, Johannes A.; Guérot, Carine; Knust, Henner; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 66 - 69
• a: 19.9856 ± 0.0008 Å
• b: 9.602 ± 0.0003 Å
• c: 9.2975 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.21 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No