Information card for entry 7151724

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: O1c2cc(cc(c2Cc2cc(OC)ccc12)C)C
• Title of publication: Lewis acid-catalysed one pot synthesis of substituted xanthenes.
• Authors of publication: Böß, Esther; Hillringhaus, Tim; Nitsch, Jacqueline; Klussmann, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1744 - 1748
• a: 7.3745 ± 0.0019 Å
• b: 8.763 ± 0.003 Å
• c: 10.395 ± 0.002 Å
• α: 99.79 ± 0.02°
• β: 110.27 ± 0.02°
• γ: 98.47 ± 0.03°
• Cell volume: 605.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0618
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No