Information card for entry 4029894

Structure parameters

• Chemical name: 2-(1,2-dihydroacenaphthylen-5-yl)cyclohexanone
• Formula: C18 H18 O
• Calculated formula: C18 H18 O
• SMILES: O=C1C(CCCC1)c1ccc2CCc3cccc1c23
• 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: 7.1924 ± 0.0011 Å
• b: 8.3504 ± 0.0013 Å
• c: 11.6752 ± 0.0018 Å
• α: 71.605 ± 0.005°
• β: 77.199 ± 0.005°
• γ: 82.165 ± 0.006°
• Cell volume: 647.17 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No