Information card for entry 1504687

Structure parameters

• Formula: C17 H28 O4
• Calculated formula: C17 H28 O4
• SMILES: O1OC2(CCC31OOC1(CC3)CCCCC1)CCCCC2
• Title of publication: Synthesis of spiro-bisperoxyketals.
• Authors of publication: Ghorai, Prasanta; Dussault, Patrick H.; Hu, Chunhua
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2401 - 2404
• a: 24.6936 ± 0.0011 Å
• b: 6.3812 ± 0.0003 Å
• c: 10.2586 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616.5 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No