Information card for entry 7155954

Structure parameters

• Formula: C27 H21 N O3
• Calculated formula: C27 H21 N O3
• SMILES: O=C(OC)[C@@]1(/C(=C\c2ccccc2)c2c([C@H]1CC(=O)c1ccccc1)cccc2)C#N.O=C(OC)[C@]1(/C(=C\c2ccccc2)c2c([C@@H]1CC(=O)c1ccccc1)cccc2)C#N
• Title of publication: Facile access to functionalized indenes and fused quinolines by regioselective 5-enolexo-dig Michael addition and cyclization reactions
• Authors of publication: Chaudhari, Tohasib Yusub; Ginotra, Sandeep K.; Tandon, Vibha
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 37.951 ± 0.003 Å
• b: 24.115 ± 0.002 Å
• c: 9.5003 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8694.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No