Information card for entry 7113253

Structure parameters

• Formula: C37 H47 N O4
• Calculated formula: C37 H47 N O4
• SMILES: O(C(C)(C)C)C(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@@H](N[C@@H](C)c2ccccc2)[C@@H](C)[C@@H]1c1ccccc1
• Title of publication: A new diastereoselective aza-allyl conjugate addition‒Michael addition‒ring closure reaction sequence and its application in the construction of six contiguous stereogenic centres
• Authors of publication: Koutsaplis, Magdaline; Andrews, Philip C.; Bull, Steven D.; Duggan, Peter J.; Fraser, Benjamin H.; Jensen, Paul
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 34
• Pages of publication: 3580 - 3582
• a: 5.865 ± 0.0002 Å
• b: 19.1247 ± 0.0007 Å
• c: 29.468 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3305.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102104
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No