Information card for entry 1502906

Structure parameters

• Formula: C12 H12 Br N O2
• Calculated formula: C12 H12 Br N O2
• SMILES: Brc1ccc(cc1)C(=O)N1CCC21COC2
• 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: 9.9717 ± 0.0003 Å
• b: 8.8126 ± 0.0003 Å
• c: 25.5594 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2246.07 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No