Information card for entry 1503059

Structure parameters

• Chemical name: (3R,3aS,3a1R,4S,6aR,9aS)-tert-butyl 4-(3,5-dimethoxyphenyl)-9a-hydroxy- 3-methyl-2,3,3a,3a1,4,6a,7,8,9,9a-decahydro-1H-benzo[de]quinoline-1-carboxylate
• Formula: C26 H37 N O5
• Calculated formula: C26 H37 N O5
• SMILES: O[C@]12N(C[C@H]([C@H]3[C@@H](C=C[C@H](CCC1)[C@H]23)c1cc(OC)cc(OC)c1)C)C(=O)OC(C)(C)C.O[C@@]12N(C[C@@H]([C@@H]3[C@H](C=C[C@@H](CCC1)[C@@H]23)c1cc(OC)cc(OC)c1)C)C(=O)OC(C)(C)C
• Title of publication: Exploring the original proposed biosynthesis of (+)-symbioimine: remote exocyclic stereocontrol in a type I IMDA reaction.
• Authors of publication: Burke, Jason P.; Sabat, Michal; Iovan, Diana A.; Myers, William H.; Chruma, Jason J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 3192 - 3195
• a: 16.5169 ± 0.0009 Å
• b: 5.7641 ± 0.0003 Å
• c: 50.954 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4851.1 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1501
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No