Information card for entry 7157927

Structure parameters

• Formula: C15 H16 O
• Calculated formula: C15 H16 O
• Title of publication: C4-aldehyde of guaiazulene: synthesis and derivatisation.
• Authors of publication: Williams, Georgia E.; Kociok-Köhn, Gabriele; James, Tony D.; Lewis, Simon E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2502 - 2511
• a: 10.3731 ± 0.0001 Å
• b: 6.7217 ± 0.0001 Å
• c: 16.666 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1162.03 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No