Information card for entry 7102550

Structure parameters

• Common name: (1'R*,5'R*,7'R*)-dispiro(1,3-dioxolane-2,2'-(1',5'-dimethyl- 8'-oxa-bicyclo(3.2.1)octane)-7',2''-oxirane)
• Chemical name: [1'R*,5'R*,7'R*]-dispiro[1,3-dioxolane-2,2'-(1',5'-dimethyl-8'-oxa- bicyclo[3.2.1]octane)-7',2''-oxirane]
• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: O1[C@]2(CCC3([C@@]1([C@@]1(C2)OC1)C)OCCO3)C.O1[C@@]2(CCC3([C@]1([C@]1(C2)OC1)C)OCCO3)C
• Title of publication: Use of allene in 1,3-dipolar addition to a carbonyl ylide: syntheses of 3-hydroxy-cis-nemorensic acid and nemorensic acid.
• Authors of publication: Hodgson, David M; Le Strat, Frédéric
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 7
• Pages of publication: 822 - 823
• a: 12.7237 ± 0.0003 Å
• b: 8.2796 ± 0.0002 Å
• c: 10.8451 ± 0.0002 Å
• α: 90°
• β: 99.5173 ± 0.0011°
• γ: 90°
• Cell volume: 1126.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No