Information card for entry 2231970

Structure parameters

• Chemical name: <i>rac</i>-(6<i>S</i>)-6-Hydroxy-6-{2-[2-(propan-2- ylidene)hydrazinylidene]propyl}indolo[2,1-<i>b</i>]quinazolin-12(6<i>H</i>)-one
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: OC1(c2n(c3c1cccc3)c(=O)c1c(n2)cccc1)CC(=NN=C(C)C)C
• Title of publication: <i>rac</i>-(6<i>S</i>)-6-Hydroxy-6-{2-[2-(propan-2-ylidene)hydrazinylidene]propyl}indolo[2,1-<i>b</i>]quinazolin-12(6<i>H</i>)-one
• Authors of publication: Rodstein, Matthew E.; Steffen, Paul D.; Krivogorsky, Bogdana; Grundt, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2695 - o2696
• a: 8.6788 ± 0.0017 Å
• b: 15.117 ± 0.003 Å
• c: 13.283 ± 0.003 Å
• α: 90°
• β: 99.58 ± 0.03°
• γ: 90°
• Cell volume: 1718.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.098
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections: 0.1605
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes