Information card for entry 7155027

Structure parameters

• Common name: Formil isoplicamine
• Chemical name: Formil isoplicamine
• Formula: C21 H22 N2 O5
• Calculated formula: C21 H22 N2 O5
• SMILES: O1COc2cc3[C@@]45[C@H](C(=O)N([C@@H]4CC(=O)C=C5)C(C)(C)C)N(Cc3cc12)C=O.O1COc2cc3[C@]45[C@@H](C(=O)N([C@H]4CC(=O)C=C5)C(C)(C)C)N(Cc3cc12)C=O
• Title of publication: Multicomponent access to indolo[3,3a-c]isoquinolin-3,6-diones: formal synthesis of (±)-plicamine.
• Authors of publication: Mijangos, Marco V.; Miranda, Luis D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3677 - 3680
• a: 8.4009 ± 0.0004 Å
• b: 10.4848 ± 0.0004 Å
• c: 11.8979 ± 0.0005 Å
• α: 94.791 ± 0.001°
• β: 103.025 ± 0.001°
• γ: 108.548 ± 0.001°
• Cell volume: 954.23 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No