Information card for entry 1507311

Structure parameters

• Chemical name: 1-(Di-tert-butylphosphinoyl)-7-(3-methylbut-2-enyl)-indole
• Formula: C21 H32 N O P
• Calculated formula: C21 H32 N O P
• SMILES: n1(ccc2cccc(c12)CC=C(C)C)P(=O)(C(C)(C)C)C(C)(C)C
• Title of publication: Directed ortho metalation approach to C-7-substituted indoles. Suzuki-Miyaura cross coupling and the synthesis of pyrrolophenanthridone alkaloids.
• Authors of publication: Hartung, Christian G.; Fecher, Anja; Chapell, Brian; Snieckus, Victor
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1899 - 1902
• a: 12.408 ± 0.001 Å
• b: 14.56 ± 0.001 Å
• c: 11.487 ± 0.001 Å
• α: 90°
• β: 107.92 ± 0.01°
• γ: 90°
• Cell volume: 1974.6 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 2.629
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No