Information card for entry 7114179

Structure parameters

• Formula: C16 H22 O6
• Calculated formula: C16 H22 O6
• SMILES: O1C(=O)C[C@H](C1(C)C)OC(=O)[C@]12OC(=O)[C@@](CC1)(C)C2(C)C
• Title of publication: Absolute configuration assignment and enantiopurity determination of chiral alkaloids and coumarins derived from O- and C-prenyl epoxidesElectronic supplementary information (ESI) available: crystal data for 17. See http://www.rsc.org/suppdata/cc/b2/b208978e/
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Loke, Pui L.; Malone, John F.; McRoberts, W. Colin; Hamilton, John T. G.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 3070
• a: 6.117 ± 0.001 Å
• b: 13.262 ± 0.001 Å
• c: 19.993 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.9 ± 0.3 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: 0.0506
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No