Information card for entry 7158893

Structure parameters

• Formula: C16 H19 N3 O
• Calculated formula: C16 H19 N3 O
• SMILES: O=C1Nc2n(nc(c2C(CC1)c1ccc(cc1)C)C)C
• Title of publication: Ambident reactivity of 5-aminopyrazoles towards donor–acceptor cyclopropanes
• Authors of publication: Vartanova, Anna E.; Levina, Irina I.; Ratmanova, Nina K.; Andreev, Ivan A.; Ivanova, Olga A.; Trushkov, Igor V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.119 ± 0.0005 Å
• b: 11.5332 ± 0.0011 Å
• c: 11.6739 ± 0.0011 Å
• α: 100.61 ± 0.003°
• β: 92.588 ± 0.003°
• γ: 94.229 ± 0.003°
• Cell volume: 674.37 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No