Information card for entry 2003917

Structure parameters

• Chemical name: (1S,2S,4R,4'R)-4'-chloromethyl-4,7,7-trimethylbicyclo[2.2.1]heptane- 2-spiro-2'-(1',3'-dioxolan)-3-one
• Formula: C13 H19 Cl O3
• Calculated formula: C13 H19 Cl O3
• SMILES: ClC[C@H]1CO[C@@]2(O1)C(=O)[C@]1(C([C@@H]2CC1)(C)C)C
• Title of publication: Four Isomeric Dioxolane Derivatives of <small>D</small>-Camphorquinone
• Authors of publication: Clegg, W.; Golding, B. T.; King, B. J.; Maude, A. B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1825 - 1829
• a: 7.22 ± 0.0013 Å
• b: 7.6439 ± 0.0015 Å
• c: 12.148 ± 0.003 Å
• α: 90°
• β: 93.9 ± 0.02°
• γ: 90°
• Cell volume: 668.9 ± 0.2 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.0756
• Goodness-of-fit parameter for all reflections: 1.091
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No