Information card for entry 7111130

Structure parameters

• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O=C1C23CCCCC2(CCCC3)c2c1ccc(c2)C(=O)OC
• Title of publication: Latent chemical behavior revealed in the crystalline state: novel photochemistry of a cis-9-decalyl aryl ketone
• Authors of publication: Cheung, Eugene; Kang, Ting; Scheffer, John R.; Trotter, James
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 2309
• a: 11.209 ± 0.001 Å
• b: 10.149 ± 0.001 Å
• c: 7.5641 ± 0.0008 Å
• α: 90°
• β: 70.368 ± 0.009°
• γ: 90°
• Cell volume: 810.47 ± 0.14 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections: 2.554
• Goodness-of-fit parameter for all reflections included in the refinement: 2.756
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No