Information card for entry 2003024

Structure parameters

• Common name: 2-phenyl-4-hydroxyphthalazin-1-one
• Chemical name: 2,3-dihydro-2-phenyl-1,4-phthalazinedione
• Formula: C14 H10 N2 O2
• Calculated formula: C14 H10 N2 O2
• SMILES: n1(nc(O)c2ccccc2c1=O)c1ccccc1
• Title of publication: 2-Phenyl-4-hydroxyphthalazin-1-one: A Benzoannelated Derivative of Maleic Hydrazide
• Authors of publication: Becker, Dan; Botoshansky, Mark; Gasper, Noga; Herbstein, Frank H.; Karni, Miriam
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 671 - 676
• a: 12.083 ± 0.004 Å
• b: 18.854 ± 0.006 Å
• c: 10.76 ± 0.003 Å
• α: 90°
• β: 107.29 ± 0.03°
• γ: 90°
• Cell volume: 2340.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.1131
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No