Information card for entry 1512329

Structure parameters

• Formula: C18 H24 Br N3 O4
• Calculated formula: C18 H24 Br N3 O4
• SMILES: Brc1ccc(NC(=O)N[C@@H]2COC3(CN(C3)C(=O)OC(C)(C)C)C2)cc1
• Title of publication: Construction of Multifunctional Modules for Drug Discovery: Synthesis of Novel Thia/Oxa-Azaspiro[3.4]octanes.
• Authors of publication: Li, Dong Bo; Rogers-Evans, Mark; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4766 - 4769
• a: 5.72 ± 0.008 Å
• b: 11.095 ± 0.018 Å
• c: 15.48 ± 0.03 Å
• α: 83.6 ± 0.08°
• β: 88.96 ± 0.07°
• γ: 80.16 ± 0.05°
• Cell volume: 962 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No