Information card for entry 7155673

Structure parameters

• Chemical name: rac-(6aR,10aS)-3,3a,4,5,6,6a,7,8-octahydro-3,6-methanobenzo[h] indole-2,11(1H)-dione
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O=C1N[C@@]23[C@H]4[C@@H]1C(=O)[C@@H]([C@@H]2CCC=C3)CC4.O=C1N[C@]23[C@@H]4[C@H]1C(=O)[C@H]([C@H]2CCC=C3)CC4
• Title of publication: Fast & easy preparation of 3D scaffolds from methyl benzoate by a diversity oriented synthesis strategy based on Diels-Alder and ene-reactions
• Authors of publication: BROSSARD, Dominique; Retailleau, Pascal; Dumontet, Vincent; Breton, Philippe; Desrat, Sandy; Roussi, Fanny
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.759 ± 0.002 Å
• b: 10.165 ± 0.002 Å
• c: 11.997 ± 0.002 Å
• α: 90°
• β: 97.231 ± 0.014°
• γ: 90°
• Cell volume: 1059.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No