Information card for entry 7247381

Structure parameters

• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: O=C1[C@]2(C(=CC(=O)CC2)CCCC1)Cc1ccccc1
• Title of publication: Conformation-controlled catalytic asymmetric synthesis of Swaminathan ketones
• Authors of publication: Krishna, Anugam V.; Sanwal, Shyam D.; Rath, Sibani; Lakshmi, P. R.; Ramachary, Dhevalapally B.
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 2
• Pages of publication: 771 - 784
• a: 7.3138 ± 0.0004 Å
• b: 12.607 ± 0.0006 Å
• c: 15.9123 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.19 ± 0.14 ų
• Cell temperature: 299.2 ± 0.2 K
• Ambient diffraction temperature: 299.2 ± 0.2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No