Information card for entry 4022703

Structure parameters

• Formula: C18 H16 O
• Calculated formula: C18 H16 O
• SMILES: O=C([C@H]1[C@H]2[C@@H]1CCc1c2cccc1)c1ccccc1
• Title of publication: Tetrahydrothiophene-Catalyzed Synthesis of Benzo[n.1.0] Bicycloalkanes
• Authors of publication: Long-Wu Ye; Xiu-Li Sun; Chuan-Ying Li; Yong Tang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1335 - 1340
• a: 5.9299 ± 0.0008 Å
• b: 8.176 ± 0.001 Å
• c: 27.17 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No