Information card for entry 7159682

Structure parameters

• Formula: C18 H13 N O2
• Calculated formula: C18 H13 N O2
• SMILES: O1C(=O)c2n(CC\1=C\c1ccccc1)c1c(cccc1)c2
• Title of publication: Synthesis of tricyclic oxazinoindolones <i>via</i> Pd-catalyzed intramolecular addition of carboxylic acids to alkynes.
• Authors of publication: Mukhopadhyay, Subhamoy; Khaitan, Bhavya; Gandhi, Shikha
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 47
• Pages of publication: 9326 - 9329
• a: 7.4846 ± 0.0002 Å
• b: 6.6085 ± 0.0002 Å
• c: 27.89 ± 0.0008 Å
• α: 90°
• β: 96.294 ± 0.002°
• γ: 90°
• Cell volume: 1371.18 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1492
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No