Information card for entry 1546459

Structure parameters

• Chemical name: (3S,4R,5R)-3-hydroxy-5-(7-methoxybenzo[d][1,3]dioxol-5-yl)-4-nitrocyclohexan-1-one
• Formula: C14 H15 N O7
• Calculated formula: C14 H15 N O7
• SMILES: O[C@H]1[C@@H](N(=O)=O)[C@H](c2cc(OC)c3OCOc3c2)CC(=O)C1
• Title of publication: The First Enantioselective Total Synthesis of (-)-trans-Dihydronarciclasine.
• Authors of publication: Varró, Gábor; Hegedűs, László; Simon, András; Balogh, Attila; Grün, Alajos; Leveles, Ibolya; Vértessy, Beáta G; Kádas, István
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 1909 - 1917
• a: 6.21152 ± 0.00011 Å
• b: 5.70278 ± 0.00014 Å
• c: 19.944 ± 0.0003 Å
• α: 90°
• β: 92.5859 ± 0.0016°
• γ: 90°
• Cell volume: 705.76 ± 0.02 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No