Information card for entry 7060425

Structure parameters

• Formula: C15 H14 Cl N3 O4
• Calculated formula: C15 H14 Cl N3 O4
• SMILES: Clc1c(N2N=C([C@H]3[C@@H]2C(=O)N(C3=O)C)C(=O)OCC)cccc1.Clc1c(N2N=C([C@@H]3[C@H]2C(=O)N(C3=O)C)C(=O)OCC)cccc1
• 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: 15.872 ± 0.002 Å
• b: 6.0495 ± 0.0004 Å
• c: 16.2381 ± 0.0019 Å
• α: 90°
• β: 106.271 ± 0.011°
• γ: 90°
• Cell volume: 1496.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1098
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No