Information card for entry 4327668

Structure parameters

• Formula: C21 H30 N2 O3
• Calculated formula: C21 H30 N2 O3
• SMILES: [C@H](Cc1ccccc1)(C(=O)NC(C#C)(CC)CC)NC(=O)OC(C)(C)C
• Title of publication: Synthesis of Alkynyl Amino Acids and Peptides and Their Palladium-Catalyzed Coupling to Ferrocene
• Authors of publication: Oliver Brosch; Thomas Weyhermüller; Nils Metzler-Nolte
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5308 - 5313
• a: 12.147 ± 0.003 Å
• b: 20.32 ± 0.004 Å
• c: 26.646 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6577 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.1281
• Goodness-of-fit parameter for all reflections: 0.933
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No