Information card for entry 2221949

Structure parameters

• Chemical name: 5-Hydroxy-1,7-bis(1<i>H</i>-indol-3-yl)hepta-1,4,6-trien-3-one hemihydrate
• Formula: C23 H19 N2 O2.5
• Calculated formula: C23 H19 N2 O2.5
• SMILES: OC(=C\C(=O)/C=C/c1c2ccccc2[nH]c1)/C=C/c1c2c([nH]c1)cccc2.O
• Title of publication: 5-Hydroxy-1,7-bis(1<i>H</i>-indol-3-yl)hepta-1,4,6-trien-3-one hemihydrate
• Authors of publication: Li, Jun-Hai; Sun, Gang-Chun; Mague, Joel T.; Xie, Jing-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1409
• a: 5.5285 ± 0.0007 Å
• b: 22.916 ± 0.003 Å
• c: 28.194 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3571.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes