Information card for entry 1502380

Structure parameters

• Common name: 11106a
• Formula: C25 H29 N O4
• Calculated formula: C25 H29 N O4
• SMILES: O=C(C1=C2N(CCC2)CC[C@H]1COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)C
• Title of publication: Asymmetric aza-[3+3] annulation in the synthesis of indolizidines: an unexpected reversal of regiochemistry.
• Authors of publication: Buchanan, Grant S.; Dai, Huifang; Hsung, Richard P.; Gerasyuto, Aleksey I.; Scheinebeck, Casi M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4402 - 4405
• a: 5.8701 ± 0.0005 Å
• b: 13.7261 ± 0.0011 Å
• c: 26.946 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2171.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No