Information card for entry 7157928

Structure parameters

• Formula: C27 H21 Br Cl N3 O3
• Calculated formula: C27 H21 Br Cl N3 O3
• SMILES: c1cc(ccc1[C@H](C(C#N)C#N)[C@@H]1C2C(=O)c3cc(ccc3OC=2/C(=N/C2CCCCC2)O1)Cl)Br.c1cc(ccc1[C@@H](C(C#N)C#N)[C@H]1C2C(=O)c3cc(ccc3OC=2/C(=N/C2CCCCC2)O1)Cl)Br
• Title of publication: Uncatalyzed diastereoselective synthesis of alkyliminofurochromone-derived benzylmalononitriles via a three-component cascade reaction: competition between Diels-Alder cycloaddition and Michael addition.
• Authors of publication: Teimouri, Mohammad Bagher; Mokhtare, Zahra; Khavasi, Hamid Reza
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2517 - 2525
• a: 8.8254 ± 0.0015 Å
• b: 9.1172 ± 0.0014 Å
• c: 16.392 ± 0.002 Å
• α: 94.438 ± 0.012°
• β: 90.27 ± 0.013°
• γ: 111.705 ± 0.013°
• Cell volume: 1221 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1894
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No