Information card for entry 4034753

Structure parameters

• Formula: C21 H26 B N3 O7 S
• Calculated formula: C21 H26 B N3 O7 S
• SMILES: s1c(nc(c1)[B]12OC(=O)C[N]2(CC(=O)O1)C)N(C(=O)OC(C)(C)C)Cc1ccc(OC)cc1
• Title of publication: Preparation of 3,4-Substituted-5-Aminopyrazoles and 4-Substituted-2-Aminothiazoles.
• Authors of publication: Havel, Stepan; Khirsariya, Prashant; Akavaram, Naresh; Paruch, Kamil; Carbain, Benoit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15380 - 15405
• a: 40.1484 ± 0.0011 Å
• b: 10.5557 ± 0.0003 Å
• c: 11.3092 ± 0.0003 Å
• α: 90°
• β: 97.518 ± 0.003°
• γ: 90°
• Cell volume: 4751.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No