Information card for entry 7119324

Structure parameters

• Formula: C21 H12 O2
• Calculated formula: C21 H12 O2
• SMILES: O[C@@]12C3c4c5CC=3C(=O)C=C2Cc2c1c1c(cc2)Cc(cc5)c41
• Title of publication: Sumanene derivatives functionalized at the internal carbon.
• Authors of publication: Ngamsomprasert, Niti; Dang, Jing-Shuang; Higashibayashi, Shuhei; Yakiyama, Yumi; Sakurai, Hidehiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 697 - 700
• a: 9.98192 ± 0.00009 Å
• b: 9.98192 ± 0.00009 Å
• c: 11.95006 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1031.17 ± 0.015 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No