Information card for entry 4027391

Structure parameters

• Formula: C20 H24 N O5 P
• Calculated formula: C20 H24 N O5 P
• SMILES: P1(=O)(OCC(CO1)(C)C)/C=C\1c2c3c(n(C)c2C(=O)OC1(C)C)cccc3
• 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: 13.8122 ± 0.0006 Å
• b: 13.1379 ± 0.0004 Å
• c: 11.7893 ± 0.0006 Å
• α: 90°
• β: 112.165 ± 0.006°
• γ: 90°
• Cell volume: 1981.23 ± 0.17 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: 0.0594
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No