Information card for entry 7129867

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H13 N O
• SMILES: o1nc2c(c1c1ccccc1)ccc1c2c(ccc1)C
• Title of publication: Ruthenium-catalyzed oxidative coupling of vinylene carbonate with isoxazoles: access to fused anthranils.
• Authors of publication: Kumar, Pravin; Kapur, Manmohan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 28
• Pages of publication: 4476 - 4479
• a: 10.2597 ± 0.0013 Å
• b: 14.3246 ± 0.0016 Å
• c: 8.6454 ± 0.0009 Å
• α: 90°
• β: 91.87 ± 0.004°
• γ: 90°
• Cell volume: 1269.9 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 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: 0.0475
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No