Information card for entry 4023945

Structure parameters

• Formula: C12 H20 O2
• Calculated formula: C12 H20 O2
• SMILES: O[C@@H]1[C@H]([C@@H](CC(=C1)C)C(=C)C)CCO
• Title of publication: Toward the Synthesis of Norzoanthamine: Complete Fragment Assembly
• Authors of publication: Martin Juhl; Rune Monrad; Inger Søtofte; David Tanner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4644 - 4654
• a: 8.7254 ± 0.0004 Å
• b: 8.8412 ± 0.0004 Å
• c: 14.6943 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.56 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0471
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No