Information card for entry 7157776

Structure parameters

• Formula: C28 H26 N2 O2
• Calculated formula: C28 H26 N2 O2
• SMILES: O=C1N([C@]2([C@@H](OCc3ccccc3)C1)CCc1c2[nH]c2c1cccc2)Cc1ccccc1
• Title of publication: Synthesis of spirocyclic heterocycles from α,β-unsaturated <i>N</i>-acyliminium ions.
• Authors of publication: Thaima, Thanphat; Yazici, Arife; Auranwiwat, Chiramet; Willis, Anthony C.; Wille, Uta; Limtharakul, Thunwadee; Pyne, Stephen G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 259 - 272
• a: 10.6602 ± 0.0005 Å
• b: 8.6837 ± 0.0003 Å
• c: 12.1854 ± 0.0005 Å
• α: 90°
• β: 92.849 ± 0.003°
• γ: 90°
• Cell volume: 1126.61 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No