Information card for entry 4025226

Structure parameters

• Formula: C14 H26 Cl N
• Calculated formula: C14 H26 Cl N
• SMILES: C1CC[C@]2([C@@H](C[C@H](CC2)C(=C)C)[NH+]1C)C.[Cl-]
• Title of publication: Intermediacy of Eudesmane Cation during Catalysis by Aristolochene Synthase
• Authors of publication: Juan A. Faraldos; Benson Kariuki; Rudolf K. Allemann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1119 - 1125
• a: 6.755 ± 0.0001 Å
• b: 8.427 ± 0.0002 Å
• c: 25.7 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.96 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No