Information card for entry 7218132

Structure parameters

• Chemical name: 3H-Phenanthro[9,10-d]oxazol-2-one
• Formula: C15 H9 N O2
• Calculated formula: C15 H9 N O2
• SMILES: C1(=O)Nc2c3ccccc3c3ccccc3c2O1
• Title of publication: Carbon dioxide as a primary oxidant and a C1 building block
• Authors of publication: Speier, Gábor; Bors, István; Kaizer, József; Giorgi, Michel
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 41.056 ± 0.001 Å
• b: 10.517 ± 0.0005 Å
• c: 22.3769 ± 0.0009 Å
• α: 90°
• β: 118.092 ± 0.002°
• γ: 90°
• Cell volume: 8523.8 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2353
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No