Information card for entry 7151125

Structure parameters

• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: C1(=O)C[C@H]([C@@]2(CCCCC2=C1)C)C(=O)OC.C1(=O)C[C@@H]([C@]2(CCCCC2=C1)C)C(=O)OC
• 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: 6.0186 ± 0.0002 Å
• b: 14.441 ± 0.0004 Å
• c: 26.8635 ± 0.0008 Å
• α: 90°
• β: 91.465 ± 0.002°
• γ: 90°
• Cell volume: 2334.07 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No