Information card for entry 2007281

Structure parameters

• Chemical name: Δ^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O=C1C2(C(=CCC1)CC1(OCCO1)CC2)C
• Title of publication: Δ^4^-7,7-Ethylenedioxy-10-methyloctal-1-one
• Authors of publication: Branco, Marcelo Cardoso; Rodrigues, Ana Maria Goncalves D.; Gambardella, Maria Teresa do P.; Muzzi, Rosana M.; Ferraz, Helena M. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 664 - 666
• a: 13.3409 ± 0.001 Å
• b: 5.8353 ± 0.0005 Å
• c: 15.0408 ± 0.001 Å
• α: 90°
• β: 100.142 ± 0.008°
• γ: 90°
• Cell volume: 1152.6 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.1737
• Weighted residual factors for significantly intense reflections: 0.1389
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No