Information card for entry 7101812

Structure parameters

• Formula: C23 H16 O
• Calculated formula: C23 H16 O
• SMILES: O=C(c1c2ccccc2ccc1c1ccccc1)c1ccccc1
• Title of publication: Gold-catalyzed cyclo-isomerization of 1,6-diyne-4-en-3-ols to form naphthyl ketone derivatives.
• Authors of publication: Lian, Jian-Jou; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 13
• Pages of publication: 1337 - 1339
• a: 9.354 ± 0.0017 Å
• b: 9.4771 ± 0.0018 Å
• c: 10.2788 ± 0.0019 Å
• α: 92.763 ± 0.003°
• β: 116.301 ± 0.003°
• γ: 91.15 ± 0.003°
• Cell volume: 815.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No