Information card for entry 7713667

Structure parameters

• Formula: C21 H31 Cl3 N3 O3 V
• Calculated formula: C21 H31 Cl3 N3 O3 V
• SMILES: [V]12(Cl)(Cl)(Cl)[N]3=C(OC[C@@H]3C(C)C)c3[n]1c(ccc3)C1=[N]2[C@H](CO1)C(C)C.O1CCCC1
• Title of publication: Vanadium-catalysed regioselective hydroboration of epoxides for synthesis of secondary alcohols
• Authors of publication: Zhang, Guoqi; Neary, Michelle C.; Zeng, Haisu; Zheng, Shengping; Tang, Quan; Ates, Selin
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.4989 ± 0.0005 Å
• b: 12.5715 ± 0.0005 Å
• c: 15.7661 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2477.33 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No