Information card for entry 2003301

Structure parameters

• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: CC(=O)CC[C@]12C(=C[C@H]([C@H]3[C@@H]1C(=O)OC3=O)CC2(C)C)C
• Title of publication: The Diels‒Alder Reaction Product of β-Ionone and Maleic Anhydride
• Authors of publication: Ravikumar, K.; Chandra Mohan, K.; Shekharam, T.; Yadav, J. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 449 - 451
• a: 9.24 ± 0.002 Å
• b: 10.761 ± 0.002 Å
• c: 15.217 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1513.1 ± 0.5 ų
• Cell temperature: 293 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 significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No