Information card for entry 4029892

Structure parameters

• Chemical name: 2-(phenanthren-9-yl)cyclohexanone
• Formula: C20 H18 O
• Calculated formula: C20 H18 O
• SMILES: O=C1[C@H](CCCC1)c1c2c(c3ccccc3c1)cccc2
• Title of publication: A three-step process to facilitate the annulation of polycyclic aromatic hydrocarbons.
• Authors of publication: Martin, Sara E.; Streeter, Matthew D.; Jones, Laurel L.; Klepfer, Matthew S.; Atmatzidis, Kyriakos; Wille, Kristen D.; Harrison, Sean A.; Hoegg, Edward D.; Sheridan, Heather M.; Kramer, Stephanie; Parrish, Damon A.; Amick, Aaron W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8324 - 8330
• a: 7.2551 ± 0.0016 Å
• b: 9.233 ± 0.002 Å
• c: 21.918 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1468.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No