Information card for entry 1566174

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: O=C1c2ccccc2N(C)C=C1C(=O)NC
• 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: 4.7522 ± 0.0004 Å
• b: 13.1688 ± 0.0012 Å
• c: 16.4679 ± 0.0014 Å
• α: 90°
• β: 96.766 ± 0.004°
• γ: 90°
• Cell volume: 1023.4 ± 0.15 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: 0.0441
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No