Information card for entry 2006442

Structure parameters

• Chemical name: 1,4-Methano-1,4,4a,9a-Tetrahydroanthracene-9,10-Dione
• Formula: C15 H12 O2
• Calculated formula: C15 H12 O2
• SMILES: O=C1c2c(C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@@H]3C1)cccc2.O=C1c2c(C(=O)[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1)cccc2
• Title of publication: The 4:2 Diels–Alder Adduct of 1,3-Cyclopentadiene with 1,4-Naphthoquinone
• Authors of publication: Günes̨, Bilal; Soylu, Hüseyin; Özbey, Süheyla; Kendi, Engin; Aydın, Ali
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1301 - 1302
• a: 9.4077 ± 0.0012 Å
• b: 10.1752 ± 0.001 Å
• c: 12.5542 ± 0.0013 Å
• α: 71.698 ± 0.009°
• β: 86.98 ± 0.009°
• γ: 77.019 ± 0.01°
• Cell volume: 1111.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0624
• Weighted residual factors for all reflections: 0.1292
• Goodness-of-fit parameter for all reflections: 1.481
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No