Information card for entry 7112887

Structure parameters

• Formula: C28 H28 N2 O4
• Calculated formula: C28 H28 N2 O4
• SMILES: O=C1N2[C@H](C(=O)N3[C@]1(c1c(CC3)cc(OC)c(OC)c1)c1ccccc1)[C@@H]1[C@H](C2)[C@H]2C[C@@H]1C=C2
• Title of publication: Asymmetric synthesis of synthetic alkaloids by a tandem biocatalysis/Ugi/Pictet-Spengler-type cyclization sequence.
• Authors of publication: Znabet, Anass; Zonneveld, Job; Janssen, Elwin; De Kanter, Frans J. J.; Helliwell, Madeleine; Turner, Nicholas J.; Ruijter, Eelco; Orru, Romano V. A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 7706 - 7708
• a: 8.8321 ± 0.0015 Å
• b: 7.5525 ± 0.0013 Å
• c: 17.175 ± 0.003 Å
• α: 90°
• β: 97.016 ± 0.003°
• γ: 90°
• Cell volume: 1137.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No