Information card for entry 1502904

Structure parameters

• Formula: C12 H12 Br N O2
• Calculated formula: C12 H12 Br N O2
• SMILES: Brc1ccc(C(=O)N2CC3(OCC3)C2)cc1
• 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: 8.0257 ± 0.0001 Å
• b: 11.3647 ± 0.0002 Å
• c: 12.6017 ± 0.0002 Å
• α: 90.2638 ± 0.0006°
• β: 91.1398 ± 0.0007°
• γ: 106.705 ± 0.0007°
• Cell volume: 1100.61 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No