Information card for entry 4029940

Structure parameters

• Chemical name: 13-Hydroxyimino-6H-quinoazolino[3,4-a]quinazoline-6 (7H)-one
• Formula: C15 H10 N4 O2
• Calculated formula: C15 H10 N4 O2
• SMILES: O/N=C/1N=C2N(c3c1cccc3)C(=O)Nc1c2cccc1
• Title of publication: Oxidative ring expansion of spirocyclic oxindole derivatives.
• Authors of publication: Bergman, Jan; Arewång, Carl-Johan; Svensson, Per H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9065 - 9073
• a: 8.1501 ± 0.0004 Å
• b: 17.73 ± 0.0008 Å
• c: 17.8702 ± 0.0009 Å
• α: 111.23 ± 0.001°
• β: 90.19 ± 0.001°
• γ: 98.07 ± 0.002°
• Cell volume: 2379.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No