Information card for entry 2230935

Structure parameters

• Common name: angustoline monohydrate
• Chemical name: 1-(1-Hydroxyethyl)-7,8-dihydroindolo[2,3-<i>a</i>]pyridine[3,4- <i>g</i>]quinolizin-5(13<i>H</i>)-one monohydrate
• Formula: C20 H19 N3 O3
• Calculated formula: C20 H19 N3 O3
• SMILES: O=c1n2CCc3c4c([nH]c3c2cc2c1cncc2[C@@H](O)C)cccc4.O
• Title of publication: 1-(1-Hydroxyethyl)-7,8-dihydroindolo[2,3-<i>a</i>]pyridine[3,4-<i>g</i>]quinolizin-5(13<i>H</i>)-one (angustoline) monohydrate from <i>Nauclea subdita</i> (Rubiaceae)
• Authors of publication: Liew, Sook Yee; Mukhtar, Mat Ropi; Awang, Khalijah; Mustafa, Mohd Rais; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1727 - o1728
• a: 8.835 ± 0.0003 Å
• b: 6.7002 ± 0.0002 Å
• c: 14.7347 ± 0.0004 Å
• α: 90°
• β: 103.117 ± 0.003°
• γ: 90°
• Cell volume: 849.48 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes