Information card for entry 7053955

Structure parameters

• Formula: C22 H16 O2
• Calculated formula: C22 H16 O2
• SMILES: O=C1c2ccccc2C(C=C1C)=C1c2c(C(=O)C(=C1)C)cccc2
• Title of publication: Cu(ii) conjugation along the transformation of a vitamin K3 derivative to a dinaphthoquinone methide radical
• Authors of publication: Badave, Kirti D.; Patil, Shalaka S.; Khan, Ayesha A.; Srinivas, Darbha; Butcher, Raymond J.; Gonnade, Rajesh G.; Puranik, Vedavati G.; Pinjari, Rahul V.; Gejji, Shridhar P.; Rane, Sandhya Y.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 277
• a: 7.508 ± 0.0004 Å
• b: 9.0339 ± 0.0007 Å
• c: 12.3483 ± 0.0007 Å
• α: 82.421 ± 0.005°
• β: 87.073 ± 0.004°
• γ: 65.899 ± 0.006°
• Cell volume: 757.85 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No