Information card for entry 4027395

Structure parameters

• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: C(n1c2c(c3ccccc13)C(=C)C(c1ccccc1)OC2=O)OCC
• Title of publication: Palladium-Catalyzed Annulation of Allenes with Indole-2-carboxylic Acid Derivatives: Synthesis of Indolo[2,3-c]pyrane-1-ones via Ar-I Reactivity or C-H Functionalization
• Authors of publication: R. Rama Suresh; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6959 - 6969
• a: 13.0768 ± 0.0016 Å
• b: 16.069 ± 0.002 Å
• c: 8.6435 ± 0.0009 Å
• α: 90°
• β: 105.021 ± 0.013°
• γ: 90°
• Cell volume: 1754.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2069
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No