Information card for entry 7115886

Structure parameters

• Common name: spirocyclic pyrroline_1
• Formula: C27 H21 F N4 O6
• Calculated formula: C27 H21 F N4 O6
• SMILES: Fc1ccc(N(=O)=O)c(c1)[C@@]1(N=C[C@]2(C1)c1c(N(C2=O)C(=O)Nc2ccc(cc2)C)cccc1)C(=O)OC.Fc1ccc(N(=O)=O)c(c1)[C@]1(N=C[C@@]2(C1)c1c(N(C2=O)C(=O)Nc2ccc(cc2)C)cccc1)C(=O)OC
• Title of publication: A cation-directed two-component cascade approach to enantioenriched pyrroloindolines
• Authors of publication: Jamie R. Wolstenhulme; Alex Cavell; Matija Gredicak; Russell W. Driver; Martin D. Smith
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13585
• a: 12.7056 ± 0.0003 Å
• b: 26.8163 ± 0.0005 Å
• c: 7.036 ± 0.0002 Å
• α: 90°
• β: 95.887 ± 0.002°
• γ: 90°
• Cell volume: 2384.64 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections: 0.1726
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No