Information card for entry 1507326

Structure parameters

• Chemical name: 3-oxo-1,4,4,8-tetramethyltricyclo[6.3.0.0(2,6)]undec-2(6)-en-7-yl 4-nitrobenzoate
• Formula: C22 H25 N O5
• Calculated formula: C22 H24.3333 N O5
• SMILES: CC1(C)CC2=C(C1=O)[C@]1(CCC[C@]1([C@@H]2OC(=O)c1ccc(cc1)N(=O)=O)C)C
• Title of publication: Enantiospecific first total synthesis and assignment of absolute configuration of the sesquiterpene (-)-cucumin H.
• Authors of publication: Srikrishna, A.; Dethe, Dattatraya H.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2295 - 2298
• a: 17.45 ± 0.005 Å
• b: 11.56 ± 0.003 Å
• c: 17.583 ± 0.005 Å
• α: 90°
• β: 117.887 ± 0.005°
• γ: 90°
• Cell volume: 3135 ± 1.5 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: 0.0875
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No