Information card for entry 7229252

Structure parameters

• Formula: C18 H11 N O
• Calculated formula: C18 H11 N O
• SMILES: c1cccc2[nH]c3ccc4c5ccccc5oc4c3c12
• Title of publication: Photochemical intramolecular amination for the synthesis of heterocycles
• Authors of publication: Parisien-Collette, Shawn; Cruché, Corentin; Abel-Snape, Xavier; Collins, Shawn K.
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 21.6561 ± 0.0006 Å
• b: 5.3166 ± 0.0001 Å
• c: 22.9403 ± 0.0006 Å
• α: 90°
• β: 114.074 ± 0.001°
• γ: 90°
• Cell volume: 2411.53 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0428
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No