Information card for entry 7152166

Structure parameters

• Formula: C25 H20 N2 O8
• Calculated formula: C25 H20 N2 O8
• SMILES: c1c2[C@H](OC(=O)c3ccc(cc3)N(=O)=O)[C@](C)(Cc2ccc1)COC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Enantiomeric scaffolding of α-tetralone and related scaffolds by EKR (enzymatic kinetic resolution) and stereoselective ketoreduction with ketoreductases.
• Authors of publication: Bhuniya, Rajib; Nanda, Samik
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 536 - 547
• a: 6.717 ± 0.003 Å
• b: 7.176 ± 0.003 Å
• c: 12.147 ± 0.004 Å
• α: 99.024 ± 0.011°
• β: 99.364 ± 0.012°
• γ: 91.872 ± 0.011°
• Cell volume: 569.5 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No