Information card for entry 1517396

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: N1(C(=O)OCC1)C1CCc2c(O1)ccc(c2)C
• Title of publication: The Au(I) Catalyzed Activation of Allenamides and Their Subsequent Transformation into Chromanes: A Method for the Regiocontrolled Addition to the α- and γ-Positions of the Allene Unit.
• Authors of publication: Slater, Natasha H.; Brown, Natalie J.; Elsegood, Mark R. J.; Kimber, Marc C.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4606
• a: 10.7856 ± 0.0014 Å
• b: 11.0756 ± 0.0015 Å
• c: 12.1131 ± 0.0016 Å
• α: 69.1857 ± 0.0019°
• β: 65.3217 ± 0.0018°
• γ: 63.0462 ± 0.0019°
• Cell volume: 1147.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No