Information card for entry 2223093

Structure parameters

• Chemical name: 7,7-Dimethyl-4a-(3-methyl-2-butenyl)-2-oxo-4a,5,6,7-tetrahydro-2<i>H</i>- chromen-4-yl benzoate
• Formula: C23 H26 O4
• Calculated formula: C23 H26 O4
• SMILES: O=C1OC2=CC(CCC2(C(=C1)OC(=O)c1ccccc1)CC=C(C)C)(C)C
• Title of publication: 7,7-Dimethyl-4a-(3-methyl-2-butenyl)-2-oxo-4a,5,6,7-tetrahydro-2<i>H</i>-chromen-4-yl benzoate
• Authors of publication: Möws, Katrin; Schürmann, Markus; Preut, Hans; Plietker, Bernd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2139
• a: 9.559 ± 0.004 Å
• b: 10.201 ± 0.005 Å
• c: 11.087 ± 0.005 Å
• α: 69.23 ± 0.02°
• β: 83.649 ± 0.017°
• γ: 74.823 ± 0.017°
• Cell volume: 975.4 ± 0.8 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes