Information card for entry 1529847

Structure parameters

• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: O=C1[C@H]2C(c3cn(c4c3c(ccc4)[C@]1(C#N)[C@@H]([C@@H](O)C2)C=C)C)(C)C
• Title of publication: Total Synthesis of (-)-N-Methylwelwitindolinone C Isothiocyanate Based on a Pd-Catalyzed Tandem Enolate Coupling Strategy.
• Authors of publication: Komine, Keita; Nomura, Yusuke; Ishihara, Jun; Hatakeyama, Susumi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3918 - 3921
• a: 9.702 ± 0.003 Å
• b: 7.4213 ± 0.0019 Å
• c: 12.862 ± 0.004 Å
• α: 90°
• β: 103.265 ± 0.005°
• γ: 90°
• Cell volume: 901.4 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No