Information card for entry 7120603

Structure parameters

• Common name: RMXIII-128B1
• Chemical name: sarpong62
• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: [C@@]12(C[C@@]31C(=O)C=C(C[C@@H]3CC2=O)C)c1ccn(cc1)=O
• Title of publication: Effect of protic additives in Cu-catalysed asymmetric Diels-Alder cycloadditions of doubly activated dienophiles: towards the synthesis of magellanine-type Lycopodium alkaloids
• Authors of publication: Lindsay, Vincent; Murphy, Rebecca; Sarpong, Richmond
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 6.3718 ± 0.0004 Å
• b: 11.6995 ± 0.0007 Å
• c: 17.3017 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1289.79 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No