Information card for entry 1503235

Structure parameters

• Formula: C18 H26 Cl N O3
• Calculated formula: C18 H26 Cl N O3
• SMILES: Cl[C@H]1[C@H](O)C[C@@H](C(=O)[O-])[C@H]2[C@H]1CCC2.[NH3+][C@@H](c1ccccc1)C
• Title of publication: Chiral ruthenium Lewis acid catalyzed intramolecular Diels-Alder reactions.
• Authors of publication: Thamapipol, Sirinporn; Bernardinelli, Gérald; Besnard, Céline; Kündig, E Peter
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 5604 - 5607
• a: 5.616 ± 0.005 Å
• b: 11.22 ± 0.003 Å
• c: 27.785 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1750.8 ± 1.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No