Information card for entry 1546279

Structure parameters

• Chemical name: 3a
• Formula: C28 H22 O
• Calculated formula: C28 H22 O
• SMILES: Oc1c2c3c([C@@]45c6c(c7c([C@@]24CC5(C)C)cccc7)cccc6)cccc3cc1
• Title of publication: Synthesis of π-Extended Fluoranthenes via a KHMDS-Promoted Anionic-Radical Reaction Cascade.
• Authors of publication: Ogawa, Naoki; Yamaoka, Yousuke; Yamada, Ken-Ichi; Takasu, Kiyosei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3327 - 3330
• a: 7.1051 ± 0.0001 Å
• b: 12.3289 ± 0.0002 Å
• c: 21.5929 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1891.5 ± 0.05 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: 0.0393
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No