Information card for entry 1520615

Structure parameters

• Formula: C18 H17 N O2
• Calculated formula: C18 H17 N O2
• SMILES: O1c2c(N(Cc3ccccc3)C3(C1)C=COC3)cccc2
• Title of publication: Addition of Trifluoroborates to Oxetanyl N,O-Acetals: Entry into Spiro and Fused Saturated Heterocycles.
• Authors of publication: Brady, Patrick B.; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3350 - 3353
• a: 8.0166 ± 0.0006 Å
• b: 15.8594 ± 0.0012 Å
• c: 11.2674 ± 0.0009 Å
• α: 90°
• β: 98.788 ± 0.002°
• γ: 90°
• Cell volume: 1415.7 ± 0.19 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No