Information card for entry 2000647

Structure parameters

• Chemical name: 2'-S-Bromo-3',4'-dihydro-spiro[1,3-dioxolane-2,1'- (2'H)-naphthalene]-4,5-R,R-dicarboxylic Acid Dimethyl Ester
• Formula: C16 H17 Br O6
• Calculated formula: C16 H17 Br O6
• SMILES: Br[C@H]1CCc2c(cccc2)C21O[C@H]([C@@H](O2)C(=O)OC)C(=O)OC
• Title of publication: Enantiomerically pure α-haloketals: structure and conformation of (2'<i>S</i>,4'<i>R</i>,5'<i>R</i>)-dimethyl 2'-halo-1',2',3',4'-tetrahydrospiro[1,3-dioxolane-2,1'-naphthalene]-4,5-dicarboxylates (halo = Cl, Br, I)
• Authors of publication: Ianelli, S.; Nardelli, M.; Giordano, C.; Coppi, L.; Restelli, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 9
• Pages of publication: 1722 - 1727
• a: 15.054 ± 0.003 Å
• b: 14.924 ± 0.002 Å
• c: 7.207 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0558
• Goodness-of-fit parameter for significantly intense reflections: 0.7118
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: Cu-Kα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No