Information card for entry 7150130

Structure parameters

• Common name: 4-isopropyl-4H-3-oxo-1,9a,10-triazaanthracen-9-one
• Chemical name: 4-isopropyl-4H-3-oxo-1,9a,10-triazaanthracen-9-one
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: c1(=O)c2ccccc2nc2C(C(C)C)OC=Nn12
• Title of publication: Synthesis of unsymmetrical 3,3'-biquinazoline-2,2'-diones by condensation of 3-aminoquinazolinones with benzoxazinones; fortuitous discovery, and further syntheses of 4-H-3-oxo-1,9a,10-triazaanthracen-9-ones.
• Authors of publication: Coogan, Michael P.; Ooi, Li-ling; Pertusati, Fabrizio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1134 - 1139
• a: 9.891 ± 0.005 Å
• b: 10.066 ± 0.005 Å
• c: 11.732 ± 0.005 Å
• α: 90°
• β: 96.743 ± 0.005°
• γ: 90°
• Cell volume: 1160 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No