Information card for entry 2204996

Structure parameters

• Chemical name: (-)-(3a'S,4'S,9b'S,1R,2S,5R)-4'-Ethyl-3a',4',5',7',8',9b'-hexahydro-2- isopropyl-5-methyl-2'-phenylspiro[cyclohexane-1,7'-dioxino[3,2-e]isoindole]- 1',3',9'-trione
• Formula: C27 H33 N O5
• Calculated formula: C27 H33 N O5
• SMILES: c1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC1=C2C(=O)O[C@]2(O1)[C@@H](CC[C@H](C2)C)C(C)C)CC
• Title of publication: (–)-(3a'<i>S</i>,4'<i>S</i>,9b'<i>S</i>,1<i>R</i>,2<i>S</i>,5<i>R</i>)-4'-Ethyl-3a',4',5',7',8',9b'-hexahydro-2-isopropyl-5-methyl-2'-phenylspiro[cyclohexane-1,7'-dioxino[3,2-<i>e</i>]isoindole]-1',3',9'-trione
• Authors of publication: Schollmeyer, Dieter; Hoffmann, Ralf; Mattay, Jochen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o290 - o291
• a: 14.31 ± 0.001 Å
• b: 13.1112 ± 0.0005 Å
• c: 26.642 ± 0.002 Å
• α: 90°
• β: 90.007 ± 0.005°
• γ: 90°
• Cell volume: 4998.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes