Information card for entry 1529294

Structure parameters

• Formula: C22 H20 N2 O
• Calculated formula: C22 H20 N2 O
• SMILES: O=C1[C@@H]2C(c3cn(c4c3c3[C@@]1(C#N)C(=C2)C(=CCc3cc4)C)C)(C)C.O=C1[C@H]2C(c3cn(c4c3c3[C@]1(C#N)C(=C2)C(=CCc3cc4)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: 10.3796 ± 0.0014 Å
• b: 12.9633 ± 0.0017 Å
• c: 14.3864 ± 0.0019 Å
• α: 71.474 ± 0.011°
• β: 71.763 ± 0.012°
• γ: 68.137 ± 0.01°
• Cell volume: 1661.2 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No