Information card for entry 1511968

Structure parameters

• Formula: C15 H12
• Calculated formula: C15 H12
• SMILES: c1ccc(Cc2c(c(c3ccccc3)c3ccccc3c2C)c2ccccc2)cc1
• Title of publication: Pd-Catalyzed π-Chelation Assistedortho-C‒H Activation and Annulation of Allylarenes with Internal Alkynes
• Authors of publication: Gandeepan, Parthasarathy; Cheng, Chien-Hong
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2084
• a: 9.9191 ± 0.0014 Å
• b: 11.0491 ± 0.0016 Å
• c: 11.6448 ± 0.0017 Å
• α: 70.716 ± 0.002°
• β: 83.065 ± 0.003°
• γ: 67.371 ± 0.002°
• Cell volume: 1111.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No