Information card for entry 1505281

Structure parameters

• Formula: C26 H36 N2 O3
• Calculated formula: C26 H36 N2 O3
• SMILES: O1C2(OCC1)CCC1=C3[C@@H]([C@@H]([C@H]([C@@H]1C2)C#N)C#N)[C@H]1[C@](CC3)([C@@H](OC(C)(C)C)CC1)C
• Title of publication: Stille/Diels-Alder reaction sequences: diversity-oriented access to novel steroids.
• Authors of publication: Sünnemann, Hans Wolf; Hofmeister, Anja; Magull, Jörg; Banwell, Martin G.; de Meijere, Armin
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 517 - 520
• a: 8.6266 ± 0.0017 Å
• b: 14.638 ± 0.003 Å
• c: 19.114 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2413.6 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No