Information card for entry 1566172

Structure parameters

• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• SMILES: O=C1c2ccccc2c2cc(nc(c12)OC)OC
• Title of publication: Synthesis of azafluorenones and related compounds using deprotocupration–aroylation followed by intramolecular direct arylation
• Authors of publication: Marquise, Nada; Harford, Philip J.; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Gagez, Anne-Laure; Sablé, Sophie; Picot, Laurent; Thiéry, Valérie; Wheatley, Andrew E.H.; Gros, Philippe C.; Mongin, Florence
• Journal of publication: Tetrahedron
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 47
• Pages of publication: 10123 - 10133
• a: 5.2623 ± 0.0004 Å
• b: 17.135 ± 0.0009 Å
• c: 12.1808 ± 0.0009 Å
• α: 90°
• β: 93.17 ± 0.003°
• γ: 90°
• Cell volume: 1096.66 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No