Information card for entry 7152165

Structure parameters

• Formula: C26 H22 N2 O8
• Calculated formula: C26 H22 N2 O8
• SMILES: C([C@]1(CCc2ccccc2[C@@H]1OC(=O)c1ccc(cc1)N(=O)=O)C)OC(=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: 6.805 ± 0.005 Å
• b: 13.163 ± 0.005 Å
• c: 13.478 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.373 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1191.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0973
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No