Information card for entry 7107865

Structure parameters

• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: O1c2ccccc2CC2Cc3ccccc3OC12C
• Title of publication: Me3SiI-promoted reaction of salicylic aldehydes with ketones: a facile way to construct benzopyranic [2,3-b]ketals and spiroketals
• Authors of publication: Feijun Wang; Mingliang Qu; Xi Lu; Feng Chen; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6259
• a: 8.5424 ± 0.0011 Å
• b: 14.963 ± 0.002 Å
• c: 10.6477 ± 0.0014 Å
• α: 90°
• β: 109.882 ± 0.002°
• γ: 90°
• Cell volume: 1279.9 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No