Information card for entry 2227311

Structure parameters

• Common name: (1'<i>R</i>,5'a<i>S</i>,7'<i>R</i>,8'a<i>S</i>,9'a<i>R</i>)-2',3',8'a,9'- tetrahydro-1'-hydroxy-1',4,4,8',8',11'-hexamethyl-14- deoxyspiro[4<i>H</i>,8<i>H</i>-1,4-dioxepino[2,3-<i>g</i>]indole- 8,7'(8'<i>H</i>)-[5<i>H</i>,6<i>H</i>- 5a,9a](iminomethano)[1<i>H</i>]cyclopent[<i>f</i>]indolizine]- 9,10'(10<i>H</i>)-dione
• Chemical name: Paraherquamide E
• Formula: C28 H35 N3 O4
• Calculated formula: C28 H35 N3 O4
• SMILES: N1C(=O)[C@@]2(c3ccc4OC(C=COc4c13)(C)C)C[C@]13N(C(=O)[C@]4(N(C1)CC[C@H]4C)C[C@@H]3C2(C)C)C
• Title of publication: Paraherquamide E
• Authors of publication: Aree, Thammarat; Antia, Bassey S.; Ekpa, Okon D.; Kittakoop, Prasat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2227
• a: 6.5069 ± 0.0002 Å
• b: 16.0351 ± 0.0008 Å
• c: 23.9713 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2501.14 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes