Information card for entry 2236851

Structure parameters

• Chemical name: (2a<i>R</i>*,5<i>S</i>*,6a<i>S</i>*,8a<i>S</i>*,<i>E</i>)-Ethyl 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1<i>H</i>- pentaleno[1,6-<i>bc</i>]oxepine-4-carboxylate
• Formula: C17 H24 O5
• Calculated formula: C17 H24 O5
• SMILES: O=C1C([C@@H]2[C@H]3[C@@]1(CC[C@H]3OC(=C(O)C2)C(=O)OCC)C)(C)C.O=C1C([C@H]2[C@@H]3[C@]1(CC[C@@H]3OC(=C(O)C2)C(=O)OCC)C)(C)C
• Title of publication: (2a<i>R</i>*,5<i>S</i>*,6a<i>S</i>*,8a<i>S</i>*,<i>E</i>)-Ethyl 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1<i>H</i>-pentaleno[1,6-<i>bc</i>]oxepine-4-carboxylate
• Authors of publication: Mehta, Goverdhan; Kumar, C. S. Ananda; Sen, Saikat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3392 - o3393
• a: 8.447 ± 0.005 Å
• b: 18.454 ± 0.014 Å
• c: 21.735 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3388 ± 4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1432
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes