Information card for entry 2217400

Structure parameters

• Chemical name: 3,6-Dihydroxy-2'-[(2-hydroxy-1-naphthyl)methyleneamino]xanthene-9-spiro-1'- isoindolin-3'-one acetonitrile solvate
• Formula: C33 H23 N3 O5
• Calculated formula: C33 H23 N3 O5
• SMILES: c12ccc(cc1Oc1cc(ccc1C12c2ccccc2C(=O)N1\N=C\c1c(ccc2ccccc12)O)O)O.CC#N
• Title of publication: 3,6-Dihydroxy-2'-[(2-hydroxy-1-naphthyl)methyleneamino]xanthene-9-spiro-1'-isoindolin-3'-one acetonitrile solvate
• Authors of publication: Wang, Pei-San; Wu, Gen-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o442 - o442
• a: 18.729 ± 0.005 Å
• b: 15.572 ± 0.004 Å
• c: 9.021 ± 0.002 Å
• α: 90°
• β: 98.495 ± 0.004°
• γ: 90°
• Cell volume: 2602.1 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes