Information card for entry 2241413

Structure parameters

• Chemical name: 13-Phenyl-2,3,4,13-tetrahydro-1<i>H</i>-indazolo[1,2-<i>b</i>]phthalazine-1,6,11-trione
• Formula: C21 H16 N2 O3
• Calculated formula: C21 H16 N2 O3
• SMILES: C1(=O)c2ccccc2C(=O)N2C(C3=C(CCCC3=O)N12)c1ccccc1
• Title of publication: Crystal structure of 13-phenyl-2,3,4,13-tetrahydro-1<i>H</i>-indazolo[1,2-<i>b</i>]phthalazine-1,6,11-trione
• Authors of publication: Lamera, Esma; Benzerka, Saida; Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Chibani, Aissa; Le Borgne, Marc; Bouaziz, Zouhair
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1036 - o1037
• a: 8.9028 ± 0.0002 Å
• b: 11.4507 ± 0.0003 Å
• c: 17.0274 ± 0.0004 Å
• α: 90°
• β: 104.618 ± 0.001°
• γ: 90°
• Cell volume: 1679.64 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes