Information card for entry 1557516

Structure parameters

• Chemical name: 1,2,3,5-Tetrahydronaphtho[2,1-<i>c</i>]oxepine
• Formula: C14 H14 O
• Calculated formula: C14 H14 O
• SMILES: O1CCCc2c(C1)ccc1ccccc21
• Title of publication: 1,2,3,5-Tetrahydronaphtho[2,1-<i>c</i>]oxepine
• Authors of publication: Lough, Alan J.; Pounder, Austin; Wicks, Christopher; Tam, William
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• Pages of publication: x200288
• a: 9.4559 ± 0.0003 Å
• b: 12.8405 ± 0.0004 Å
• c: 8.9638 ± 0.0003 Å
• α: 90°
• β: 111.445 ± 0.001°
• γ: 90°
• Cell volume: 1013.02 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes