Information card for entry 4022817

Structure parameters

• Common name: 06092a
• Formula: C25 H30 Br N O6
• Calculated formula: C25 H30 Br N O6
• SMILES: Brc1ccc(C(=O)OC/C=C\CCC[C@@H]2NC(=C3\C(=O)OC(OC3=O)(C)C)\C[C@H](C)C2)cc1.Brc1ccc(C(=O)OC/C=C\CCC[C@H]2NC(=C3\C(=O)OC(OC3=O)(C)C)\C[C@@H](C)C2)cc1
• Title of publication: An Intramolecular aza-[3 + 3] Annulation Approach to Azaphenalene Alkaloids. Total Synthesis of Myrrhine
• Authors of publication: Aleksey I. Gerasyuto; Richard P. Hsung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2476 - 2484
• a: 6.9541 ± 0.0011 Å
• b: 7.3175 ± 0.0012 Å
• c: 25.34 ± 0.004 Å
• α: 88.147 ± 0.002°
• β: 87.342 ± 0.002°
• γ: 74.155 ± 0.002°
• Cell volume: 1238.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No