Information card for entry 2015301

Structure parameters

• Chemical name: 18-deoxy-13β,14-dihydrolycoctam
• Formula: C23 H35 N O4
• Calculated formula: C23 H35 N O4
• SMILES: O([C@H]1CC[C@@]2([C@H]3[C@H](OC)[C@@]4(O)C(=C)[C@@H](N(C2=O)CC)[C@@]13[C@H]1[C@@H]4C[C@H](C1)C)C)C
• Title of publication: 18-Deoxy-13β,14-dihydrolycoctam: the lycoctamone rearrangement confirmed
• Authors of publication: Benn, Michael; Parvez, Masood; Edwards, Oliver Edward
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o283 - o285
• a: 9.675 ± 0.005 Å
• b: 10.401 ± 0.006 Å
• c: 11.063 ± 0.007 Å
• α: 90°
• β: 110.86 ± 0.03°
• γ: 90°
• Cell volume: 1040.3 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.123
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes