Information card for entry 7150373

Structure parameters

• Formula: C32 H39 N O8
• Calculated formula: C32 H39 N O8
• SMILES: [C@]12(CCC[C@@H]([C@@]31[C@H](N(C2)Cc1ccc(cc1)OC)OC(=C3)c1ccc(c(c1)OC)OC)C(=O)OCC)C(=O)OCC.[C@@]12(CCC[C@H]([C@]31[C@@H](N(C2)Cc1ccc(cc1)OC)OC(=C3)c1ccc(c(c1)OC)OC)C(=O)OCC)C(=O)OCC
• Title of publication: Unprecedented photochemical induced cascading rearrangement of the 3-azabicyclo[3.3.1]nonane skeleton.
• Authors of publication: Williams, Craig M.; Heim, Ralf; Brecknell, Douglas J.; Bernhardt, Paul V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 806 - 807
• a: 7.2889 ± 0.0008 Å
• b: 12.26 ± 0.001 Å
• c: 16.917 ± 0.004 Å
• α: 99.24 ± 0.01°
• β: 97.78 ± 0.02°
• γ: 90.4 ± 0.01°
• Cell volume: 1477.7 ± 0.4 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: 0.2611
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No