Information card for entry 2234023

Structure parameters

• Chemical name: Secohellebrigeninamide
• Formula: C26 H37 N O5
• Calculated formula: C26 H37 N O4.998
• SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]32OC=C([C@H]1CC3)/C=C/C(=O)N(C)C)C)O
• Title of publication: Secohellebrigeninamide
• Authors of publication: Yuan, Xiao-Feng; Tian, Hai-Yan; Li, Jin-Hang; Yu, Tong; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o682
• a: 6.6942 ± 0.0001 Å
• b: 16.058 ± 0.0004 Å
• c: 10.9672 ± 0.0003 Å
• α: 90°
• β: 98.693 ± 0.002°
• γ: 90°
• Cell volume: 1165.38 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes