Information card for entry 7151862

Structure parameters

• Common name: rac-(2S,4S,6S)-2-methyl-2,3,4,6-tetrahydro-1H-2,6- methanobenzo(c)-(1,5)oxazocin-4-ol
• Chemical name: rac-(2S,4S,6S)-2-methyl-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c]- [1,5]oxazocin-4-ol
• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: N1[C@]2(C)C[C@@H](O)O[C@H](c3ccccc13)C2.N1[C@@]2(C)C[C@H](O)O[C@@H](c3ccccc13)C2
• Title of publication: Synthetic studies towards marmycins A and B: development of the vinylogous aldol-aza-Michael domino reaction.
• Authors of publication: Bourcet, Emmanuel; Bröhmer, Manuel C; Nieger, Martin; Bräse, Stefan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3136 - 3138
• a: 10.838 ± 0.001 Å
• b: 7.683 ± 0.001 Å
• c: 12.432 ± 0.001 Å
• α: 90°
• β: 97.66 ± 0.01°
• γ: 90°
• Cell volume: 1025.95 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No