Information card for entry 1506155

Structure parameters

• Chemical name: (2R,3aR,5aR,7aS,10aS,10bS,10cR)-2-methoxy-2,3,3a,7a,8, 10a,10b,10c-octahydro-5aH-1,9-dioxa- dicyclopenta[a,h]naphthalen-10-one
• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O([C@@H]1O[C@@H]2[C@@H](C1)C=C[C@H]1C=C[C@H]3[C@@H]([C@@H]21)C(=O)OC3)C
• Title of publication: A tether controlled exo-selective trans-annular Diels-Alder (TADA) reaction.
• Authors of publication: Felzmann, Wolfgang; Arion, Vladimir B.; Mieusset, Jean-Luc; Mulzer, Johann
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3849 - 3851
• a: 6.3696 ± 0.0002 Å
• b: 7.2069 ± 0.0002 Å
• c: 29.1029 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1335.97 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No