Information card for entry 2217037

Structure parameters

• Chemical name: (2<i>R</i>,3<i>R</i>,4aS,6aR,11aS,11bS)-Methyl 2-acetoxy-11b-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b- dodecahydrophenanthro[3,2-<i>b</i>]furan-3-carboxylate
• Formula: C22 H30 O6
• Calculated formula: C22 H30 O6
• SMILES: C[C@H]1[C@@H]2[C@H]([C@]3(O)[C@H](CC2)[C@](C)([C@H](OC(=O)C)CC3)C(=O)OC)Cc2occc12
• Title of publication: (2<i>R*</i>,3<i>R*</i>,4a<i>S*</i>,6a<i>R*</i>,11a<i>S*</i>,11b<i>S*</i>)-Methyl 2-acetoxy-11b-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-3-carboxylate
• Authors of publication: Prathap, S. J.; Rajanna, L. N.; Sheetal, C.; Seetharam, Y. N.; T. N. Guru Row
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o9 - o9
• a: 12.2339 ± 0.0014 Å
• b: 12.8744 ± 0.0015 Å
• c: 12.8783 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2028.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes