Information card for entry 2001312

Structure parameters

• Formula: C22 H27 N O5
• Calculated formula: C22 H27 N O5
• SMILES: O=C1C[C@@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@]3(O)C[C@]12[C@@]5(O)C[C@H]([C@@H]([C@H]41)OC(=O)C)C(=C)C2
• Title of publication: Delnuttaline, (6β,9β,13β)-13-acetoxy-6,9-dihydroxyhetisan-2-one
• Authors of publication: Parvez, M.; Bai, Y.; Sun, F.; Benn, M. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1871 - 1873
• a: 6.623 ± 0.003 Å
• b: 18.411 ± 0.004 Å
• c: 15.631 ± 0.005 Å
• α: 90°
• β: 96.75 ± 0.02°
• γ: 90°
• Cell volume: 1892.8 ± 1.1 ų
• Cell temperature: 150 ± 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 significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 2.43
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No