Information card for entry 2007807

Structure parameters

• Common name: (+)-3-O-demethylcriwelline
• Chemical name: (+)-(3R,4aS,6aS,13bS)-5-methyl-4,4a,5,6-tetrahydro-3H,8H-[1,3]dioxolo[6,7][2]ben zopyrano[3,4-c]indole-3,6a-diol
• Formula: C17 H19 N O5
• Calculated formula: C17 H19 N O5
• SMILES: O[C@H]1C=C[C@]23[C@@H](N(C[C@@]2(O)OCc2cc4OCOc4cc32)C)C1
• Title of publication: <i>Amaryllidaceae</i> Alkaloids: (+)-Tazettine, (+)-3-<i>O</i>-Demethylcriwelline and (+)-3-Epimacronine at 173 K
• Authors of publication: Linden, Anthony; Akineri, Gülnur; Noyan, Seda; Gözler, Tekant; Hesse, Manfred
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1653 - 1659
• a: 7.297 ± 0.005 Å
• b: 11.083 ± 0.002 Å
• c: 9.531 ± 0.003 Å
• α: 90°
• β: 104.3 ± 0.03°
• γ: 90°
• Cell volume: 746.9 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No