Information card for entry 7151127

Structure parameters

• Formula: C14 H22 O2
• Calculated formula: C14 H22 O2
• SMILES: C1(=C2[C@@](CCCC1)(C)[C@H](CC2=O)C(C)C)O.C1(=C2[C@](CCCC1)(C)[C@@H](CC2=O)C(C)C)O
• 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: 6.8884 ± 0.0002 Å
• b: 8.7287 ± 0.0003 Å
• c: 10.4626 ± 0.0003 Å
• α: 90°
• β: 103.724 ± 0.002°
• γ: 90°
• Cell volume: 611.12 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9682
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No