Information card for entry 2003919

Structure parameters

• Chemical name: (1S,2R,4R,4'S)-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: [C@H]12[C@@]3(C(=O)[C@](CC1)(C2(C)C)C)OC[C@H](O3)CCl
• 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: 7.364 ± 0.002 Å
• b: 7.484 ± 0.002 Å
• c: 24.168 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1332 ± 0.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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 all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No