Information card for entry 1515545

Structure parameters

• Formula: C41 H42 N2 O4
• Calculated formula: C41 H42 N2 O4
• SMILES: N1=C(OC[C@H]1c1ccccc1)c1cc(cc2C(CC3(Oc12)Oc1c(C(C3)(C)C)cc(cc1C1=N[C@@H](CO1)c1ccccc1)C)(C)C)C
• Title of publication: Spiro-2,2′-bichroman-based bisoxazoline (SPANbox) ligands for ZnII-catalyzed enantioselective hydroxylation of β-keto esters and 1,3-diester
• Authors of publication: Li, Jie; Chen, Gang; Wang, Zheng; Zhang, Ruzhou; Zhang, Xumu; Ding, Kuiling
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1141
• a: 11.0978 ± 0.0011 Å
• b: 10.0421 ± 0.001 Å
• c: 15.8898 ± 0.0016 Å
• α: 90°
• β: 99.529 ± 0.002°
• γ: 90°
• Cell volume: 1746.4 ± 0.3 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: 0.075
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No