Information card for entry 1506756

Structure parameters

• Formula: C28 H21 N O S
• Calculated formula: C28 H21 N O S
• SMILES: S(C1=Nc2c(C(=O)C1(c1ccccc1)c1ccccc1)cccc2)c1ccc(cc1)C
• Title of publication: From ketenimines to ketenes to quinolones: two consecutive pseudopericyclic events.
• Authors of publication: Alajarín, Mateo; Ortín, María-Mar; Sánchez-Andrada, Pilar; Vidal, Angel; Bautista, Delia
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5281 - 5284
• a: 14.368 ± 0.002 Å
• b: 9.905 ± 0.002 Å
• c: 16.546 ± 0.002 Å
• α: 90°
• β: 111.17 ± 0.02°
• γ: 90°
• Cell volume: 2195.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No