Information card for entry 1554897

Structure parameters

• Chemical name: Benzyl 8-azaspiro[bicyclo[3.2.1]octane-(exo)-3,2?-oxirane]-8-carboxylate
• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: [C@@H]12CC3(C[C@@H](CC1)N2C(=O)OCc1ccccc1)CO3
• Title of publication: Selective synthesis of N-protected exo-spiro[oxirane-3,2′-tropanes]
• Authors of publication: Mandzhulo, Aleksandr; Vashchenko, Iryna; Gerasov, Andrii; Vovk, Mykhaylo; Rusanov, Eduard; Fetyukhin, Volodymyr; Lukin, Oleg; Shivanyuk, Alexander
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1692
• a: 7.9218 ± 0.0011 Å
• b: 6.5193 ± 0.0008 Å
• c: 13.434 ± 0.0016 Å
• α: 90°
• β: 101.58 ± 0.004°
• γ: 90°
• Cell volume: 679.67 ± 0.15 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No