Information card for entry 7153026

Structure parameters

• Common name: Annulated Coumarin
• Chemical name: 5,6-dihydro-4H-benzo[f]naptho[2,1-c]chromen-4-one
• Formula: C21 H14 O2
• Calculated formula: C21 H14 O2
• SMILES: c1cccc2ccc3c(C4=C(C(=O)O3)CCc3ccccc43)c12
• Title of publication: Diversity-oriented general protocol for the synthesis of privileged oxygen scaffolds: pyrones, coumarins, benzocoumarins and naphthocoumarins.
• Authors of publication: Goel, Atul; Taneja, Gaurav; Raghuvanshi, Ashutosh; Kant, Ruchir; Maulik, Prakas R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 32
• Pages of publication: 5239 - 5253
• a: 15.05 ± 0.005 Å
• b: 8.96 ± 0.003 Å
• c: 21.187 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2857 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No