Information card for entry 1502905

Structure parameters

• Chemical name: (4-bromophenyl)(6-tosyl-1,6-diazaspiro[3.3]heptan-1-yl)methanone
• Formula: C19 H19 Br N2 O3 S
• Calculated formula: C19 H19 Br N2 O3 S
• SMILES: Brc1ccc(cc1)C(=O)N1C2(CC1)CN(S(=O)(=O)c1ccc(cc1)C)C2
• 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: 16.3389 ± 0.0005 Å
• b: 17.2034 ± 0.0006 Å
• c: 6.701 ± 0.0002 Å
• α: 90°
• β: 100.42 ± 0.002°
• γ: 90°
• Cell volume: 1852.49 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No