Information card for entry 4339519

Structure parameters

• Formula: C21 H29 Cl3 N4 O Ti
• Calculated formula: C21 H29 Cl3 N4 O Ti
• SMILES: [Ti]12(Cl)(Cl)(Cl)O[C@@H](C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)C1=CC[C@H]2C[C@@H]1C2(C)C
• Title of publication: Highly diastereoselective nucleophilic addition to myrtenal. Straightforward synthesis of an enantiopure scorpionate ligand.
• Authors of publication: Otero, Antonio; Fernandez-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sanchez, Agustín; Sanchez-Barba, Luis F; Sanchez-Molina, Margarita; Franco, Sonia; López-Solera, Maria I; Rodríguez, Ana M
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 8475 - 8477
• a: 10.667 ± 0.0016 Å
• b: 13.303 ± 0.002 Å
• c: 17.08 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2423.7 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No