Information card for entry 1505282

Structure parameters

• Formula: C26 H36 O6
• Calculated formula: C26 H36 O6
• SMILES: O([C@@H]1[C@]2(CCC3=C4CCC5(OCCO5)C[C@H]4[C@@H]4[C@H]([C@H]3[C@@H]2CC1)C(=O)OC4=O)C)C(C)(C)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: 5.9811 ± 0.0002 Å
• b: 11.312 ± 0.0003 Å
• c: 33.5143 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2267.52 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No