Information card for entry 1505988

Structure parameters

• Formula: C31 H36 N2 O9
• Calculated formula: C31 H36 N2 O9
• SMILES: O=C1N2CC(Cc3ccc(cc3)CC(CN1c1c2cccc1)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
• 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: 9.5255 ± 0.0003 Å
• b: 10.5137 ± 0.0003 Å
• c: 16.1411 ± 0.0007 Å
• α: 103.771 ± 0.002°
• β: 99.338 ± 0.002°
• γ: 110.545 ± 0.001°
• Cell volume: 1415.47 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No