Information card for entry 7114669

Structure parameters

• Formula: C25 H29 N3 O3
• Calculated formula: C25 H29 N3 O3
• SMILES: O=C1c2n(c3c(c2[C@@H]2N(C=C([C@@H](C2=C)C1)C(=O)N1CCC[C@H]1COC)C)cccc3)C
• Title of publication: A biomimetic synthesis of (−)-N(a)-methylervitsine
• Authors of publication: Bennasar, M.-Lluïsa; Zulaica, Ester; Alonso, Yolanda; Bosch, Joan; Mata, Ignasi; Molins, Elies
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1166
• a: 10.4175 ± 0.001 Å
• b: 8.8264 ± 0.001 Å
• c: 12.67 ± 0.002 Å
• α: 90°
• β: 106.917 ± 0.012°
• γ: 90°
• Cell volume: 1114.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No