Information card for entry 2222516

Structure parameters

• Chemical name: [(2<i>S</i>,5<i>R</i>,6<i>S</i>,9<i>R</i>)-6-isopropyl-9-methyl-1,4- dioxaspiro[4.5]dec-2-yl]methyl 3,5-dinitrobenzoate
• Formula: C20 H26 N2 O8
• Calculated formula: C20 H26 N2 O8
• SMILES: O1[C@@H](CO[C@]21[C@@H](CC[C@H](C2)C)C(C)C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: A 3,5-dinitrobenzoyl derivative of a stereoisomer of glycerol menthonide
• Authors of publication: Kiessling, Anthony; Campana, Charles; Kastner, Margaret E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1540
• a: 9.4396 ± 0.0005 Å
• b: 5.8825 ± 0.0003 Å
• c: 19.6719 ± 0.001 Å
• α: 90°
• β: 103.923 ± 0.003°
• γ: 90°
• Cell volume: 1060.26 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0183
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes