Information card for entry 1505989

Structure parameters

• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• SMILES: O=C1N2c3ccccc3N1CCc1cccc(c1)CC2
• Title of publication: Macrocycle ring expansion by double Stevens rearrangement.
• Authors of publication: Ellis-Holder, Keisha K; Peppers, Brian P.; Kovalevsky, Andrei Yu; Diver, Steven T.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2511 - 2514
• a: 8.178 ± 0.0003 Å
• b: 12.3849 ± 0.0004 Å
• c: 25.8621 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2619.41 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No