Information card for entry 1520614

Structure parameters

• Chemical name: 2-(benzyl(3-((4-methoxyphenyl)ethynyl)oxetan-3-yl)amino)phenol
• Formula: C25 H23 N O3
• Calculated formula: C25 H23 N O3
• SMILES: O1CC(N(Cc2ccccc2)c2ccccc2O)(C1)C#Cc1ccc(OC)cc1
• 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: 9.4141 ± 0.0007 Å
• b: 23.293 ± 0.0014 Å
• c: 9.0609 ± 0.0006 Å
• α: 90°
• β: 92.942 ± 0.003°
• γ: 90°
• Cell volume: 1984.3 ± 0.2 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: 0.0479
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No