Information card for entry 1506722

Structure parameters

• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: O[C@@]12N(C(=O)[C@H]3[C@]4(O)N(C(=O)[C@@H]1C3)CC=CC4)CC=CC2.O[C@]12N(C(=O)[C@@H]3[C@@]4(O)N(C(=O)[C@H]1C3)CC=CC4)CC=CC2
• Title of publication: A practical synthesis of (+/-)-alpha-isosparteine from a tetraoxobispidine core.
• Authors of publication: Blakemore, Paul R.; Kilner, Colin; Norcross, Neil R.; Astles, Peter C.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4721 - 4724
• a: 8.5596 ± 0.0008 Å
• b: 11.4819 ± 0.0012 Å
• c: 26.25 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No