Information card for entry 1506873

Structure parameters

• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: O(C)C1(CCC(OC)(CC1)C#C)C#C
• Title of publication: Synthesis and first molecular structure of a bis-2-spiro-1-boraadamantane derivative.
• Authors of publication: Wagner, Carl E.; Shea, Kenneth J.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 313 - 316
• a: 8.3435 ± 0.0006 Å
• b: 6.6015 ± 0.0004 Å
• c: 9.8836 ± 0.0007 Å
• α: 90°
• β: 90.892 ± 0.001°
• γ: 90°
• Cell volume: 544.32 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0485
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.476
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No