Information card for entry 2009754

Structure parameters

• Formula: C25 H31 N O5
• Calculated formula: C25 H31 N O5
• SMILES: CCOC(=O)[C@H]1C[C@H]2C(=C[C@]31[C@H]1Cc4c5[C@]3([C@@]2(C)Oc5c(cc4)OC)CCN1C)OC
• Title of publication: Structure of a Diels‒Alder adduct at a 5,7-disubstituted thebaine derivative
• Authors of publication: Woudenberg, R. H.; Koningsveld, H. V.; Maat, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 913 - 915
• a: 7.22 ± 0.002 Å
• b: 9.528 ± 0.002 Å
• c: 32.344 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2225 ± 0.9 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 5.6
• Weighted residual factors for significantly intense reflections: 5.3
• Goodness-of-fit parameter for significantly intense reflections: 3.6
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No