Information card for entry 1512115

Structure parameters

• Formula: C18 H15 N O2
• Calculated formula: C18 H15 N O2
• SMILES: Nc1c(cc(c2ccccc2)c2c1cccc2)C(=O)OC
• Title of publication: Hypervalent Iodine(III)-Mediated Benzannulation of Enamines with Alkynes for the Synthesis of Polysubstituted Naphthalene Derivatives.
• Authors of publication: Gao, Peng; Liu, Jinjian; Wei, Yunyang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2872 - 2875
• a: 14.488 ± 0.003 Å
• b: 7.515 ± 0.0015 Å
• c: 13.547 ± 0.003 Å
• α: 90°
• β: 105.95 ± 0.03°
• γ: 90°
• Cell volume: 1418.2 ± 0.6 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: 0.1335
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No