Information card for entry 7060426

Structure parameters

• Formula: C16 H18 N2 O
• Calculated formula: C16 H18 N2 O
• SMILES: N1([C@H]2[C@@H](C(=N1)C(=O)C)[C@@H]1CC[C@H]2C1)c1ccccc1.N1([C@@H]2[C@H](C(=N1)C(=O)C)[C@H]1CC[C@@H]2C1)c1ccccc1
• Title of publication: Design, synthesis, and photophysics of bi- and tricyclic fused pyrazolines
• Authors of publication: Popova, Alexandra V.; Kanaa, Ali; Vavilova, Vladislava S.; Mironova, Maria A.; Slepukhin, Pavel A.; Benassi, Enrico; Belskaya, Nataliya P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6315 - 6326
• a: 11.5162 ± 0.0017 Å
• b: 7.2314 ± 0.0009 Å
• c: 16.393 ± 0.003 Å
• α: 90°
• β: 95.819 ± 0.014°
• γ: 90°
• Cell volume: 1358.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No