Information card for entry 4030562

Structure parameters

• Chemical name: 2-hydroxy-1-propyl-7H-benzo[d,e]anthracen-7-one
• Formula: C20 H16 O2
• Calculated formula: C20 H16 O2
• SMILES: Oc1c(c2c3c(c1)cccc3C(=O)c1ccccc21)CCC
• Title of publication: Conformational flexibility of fused tetracenedione propellers obtained from one-pot reductive dimerization of acetylenic quinones.
• Authors of publication: Vasilevsky, Sergei F.; Baranov, Denis S.; Mamatyuk, Victor I.; Fadeev, Dmitry S.; Gatilov, Yurii V.; Stepanov, Aleksandr A.; Vasilieva, Nadezhda V.; Alabugin, Igor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1618 - 1631
• a: 9.275 ± 0.002 Å
• b: 18.499 ± 0.004 Å
• c: 8.4499 ± 0.0019 Å
• α: 90°
• β: 97.966 ± 0.008°
• γ: 90°
• Cell volume: 1435.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No