Information card for entry 2237213

Structure parameters

• Common name: Narciclasine hemihydrate
• Chemical name: (2<i>S</i>,3<i>R</i>,4<i>S</i>,4a<i>R</i>)-2,3,4,7-Tetrahydroxy-3,4,4a,5- tetrahydro[1,3]dioxolo[4,5-<i>j</i>]phenanthridin-6(2<i>H</i>)-one hemihydrate
• Formula: C14 H14 N O7.5
• Calculated formula: C14 H13.75 N O7.5
• SMILES: O1COc2c1c(O)c1c(c2)C2=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC1=O.O
• Title of publication: (2<i>S</i>,3<i>R</i>,4<i>S</i>,4a<i>R</i>)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-<i>j</i>]phenanthridin-6(2<i>H</i>)-one hemihydrate
• Authors of publication: Jucov, Evgheni; Kornienko, Alexander; Masi, Marco; Evidente, Antonio; Antipin, Mikhail
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o9 - o10
• a: 10.90063 ± 0.00008 Å
• b: 20.37357 ± 0.00017 Å
• c: 11.88385 ± 0.00009 Å
• α: 90°
• β: 104.355 ± 0.0008°
• γ: 90°
• Cell volume: 2556.82 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0475
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes