Information card for entry 7151126

Structure parameters

• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: C1C(=O)[C@H]2O[C@]32[C@](C1)(C)CCCC13OCCO1
• Title of publication: Synthesis of the guanacastepene A-B hydrazulene ring system through photochemical ring transposition.
• Authors of publication: McGowan, Craig A.; Schmieder, Ann-Kathrin; Roberts, Lee; Greaney, Michael F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1522 - 1524
• a: 7.2231 ± 0.0003 Å
• b: 9.3503 ± 0.0004 Å
• c: 17.2474 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1164.86 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0664
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8705
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No