Information card for entry 1503559

Structure parameters

• Formula: C16 H17 N O7
• Calculated formula: C16 H17 N O7
• SMILES: N(=O)(=O)c1ccc(cc1)C(=O)O[C@@H]([C@H]1OC(O[C@@H]1C#C)(C)C)CO
• Title of publication: Remarkable stereoselectivity in intramolecular Borono-Mannich reactions: synthesis of conduramines.
• Authors of publication: Norsikian, Stéphanie; Soulé, Jean-François; Cannillo, Alexandre; Guillot, Régis; Dau, Marie-Elise Tran Huu; Beau, Jean-Marie
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 544 - 547
• a: 6.8478 ± 0.0002 Å
• b: 6.6488 ± 0.0002 Å
• c: 17.2236 ± 0.0004 Å
• α: 90°
• β: 90.252 ± 0.001°
• γ: 90°
• Cell volume: 784.18 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0485
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No