Information card for entry 7107330

Structure parameters

• Formula: C21 H25 N3 O2
• Calculated formula: C21 H25 N3 O2
• SMILES: C1CC[C@@]23C[C@@H]4C([C@H]5[C@H](c6c(cccc6)N5)C[C@@]4(C(=O)N13)NC2=O)(C)C
• Title of publication: Rapid access to polycyclic indolines related to the stephacidin alkaloids using a radical cascade
• Authors of publication: Nigel Simpkins; Ilias Pavlakos; Louise Male
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1958
• a: 11.2588 ± 0.0001 Å
• b: 11.763 ± 0.0002 Å
• c: 12.8358 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1699.94 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No