Information card for entry 1503501

Structure parameters

• Common name: bicyclo[4.2.0]octa-2,4-diene derivative
• Formula: C26 H28 N2 O4
• Calculated formula: C26 H28 N2 O4
• SMILES: N(C(=O)[C@@H]1[C@H]2C(=CC(=C[C@]2([C@H]1c1ccc(N(=O)=O)cc1)C)C)C)[C@H](CO)c1ccccc1
• Title of publication: Asymmetric induction in 8π electrocyclizations. Design of a removable chiral auxiliary.
• Authors of publication: Kim, Keunsoo; Lauher, Joseph W.; Parker, Kathlyn A.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 138 - 141
• a: 6.9954 ± 0.0004 Å
• b: 11.7795 ± 0.0007 Å
• c: 29.5906 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2438.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 292 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: 0.1397
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No