Information card for entry 7150722

Structure parameters

• Common name: Compound 4d
• Formula: C25 H28 N2 O6
• Calculated formula: C25 H28 N2 O6
• SMILES: O=C1OC(C)(C)[C@@H](N1C(=O)[C@@H](C)[C@H](O)[C@H]1C[C@@H]1c1ccccc1N(=O)=O)Cc1ccccc1
• Title of publication: A temporary stereocentre approach for the asymmetric synthesis of chiral cyclopropane-carboxaldehydes
• Authors of publication: Cheeseman, Matt; Davies, Iwan R.; Axe, Phil; Johnson, Andrew L.; Bull, Steven D.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3537 - 3548
• a: 7.67 ± 0.0001 Å
• b: 14.837 ± 0.0003 Å
• c: 20.519 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2335.06 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No