Information card for entry 2012880

Structure parameters

• Common name: dodec-9-one
• Chemical name: (1S,3R,8S,10R)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec- 9-one
• Formula: C16 H24 Cl2 O
• Calculated formula: C16 H24 Cl2 O
• SMILES: ClC1(Cl)[C@]23[C@H](C(=O)[C@@H](CC2)C)C(CCC[C@@]13C)(C)C
• Title of publication: (1<i>S</i>,3<i>R</i>,8<i>S</i>,9<i>S</i>,10<i>R</i>)-2,2-Dichloro-9,10-epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecane and (1<i>S</i>,3<i>R</i>,8<i>S</i>,10<i>R</i>)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-9-one
• Authors of publication: Sbai, F.; Dakir, M.; Auhmani, A.; El Jamili, H.; Akssira, M.; Benharref, A.; Kenz, A.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o518 - o520
• a: 8.9545 ± 0.0004 Å
• b: 10.6231 ± 0.0006 Å
• c: 9.0858 ± 0.0006 Å
• α: 90°
• β: 109.497 ± 0.004°
• γ: 90°
• Cell volume: 814.72 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes