Information card for entry 7218701

Structure parameters

• Formula: C20 H12 O
• Calculated formula: C20 H12 O
• SMILES: o1c2c3c(ccc2)cccc3c2c3c(ccc2)cccc13
• Title of publication: First Synthesis of Naphthalene Annulated Oxepins
• Authors of publication: Koenig, Burkhard; Dobelmann, Lars; Parham, Amir; Buchholz, Herwig; Buesing, Arne
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.4538 ± 0.0003 Å
• b: 13.4041 ± 0.0004 Å
• c: 11.2408 ± 0.0004 Å
• α: 90°
• β: 93.812 ± 0.002°
• γ: 90°
• Cell volume: 1270.94 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No