Information card for entry 7152336

Structure parameters

• Formula: C14 H15 N O6
• Calculated formula: C14 H15 N O6
• SMILES: O[C@H]1[C@H]2[C@H](NC(=O)c3cc4OCOc4cc23)[C@H](O)C[C@H]1O
• Title of publication: Stereoselective synthesis of functionalised carbocyclic amides: construction of the syn-(4aS,10bS)-phenanthridone skeleton
• Authors of publication: Ahmad, Sajjad; Swift, Michael D.; Farrugia, Louis J.; Senn, Hans Martin; Sutherland, Andrew
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 3937
• a: 6.5782 ± 0.0004 Å
• b: 8.7302 ± 0.0005 Å
• c: 21.2398 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1219.78 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No