Information card for entry 1545379

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>,8<i>R</i>)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one
• Formula: C16 H23 Cl2 N O
• Calculated formula: C16 H23 Cl2 N O
• SMILES: [C@@]123C([C@@]1(CCCC([C@H]2C(=O)C(=C(C3)N)C)(C)C)C)(Cl)Cl
• Title of publication: (1<i>S</i>,2<i>R</i>,8<i>R</i>)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one
• Authors of publication: Ait Elhad, Mustapha; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Oukhrib, Abdelouahd; Berraho, Moha
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170255
• a: 6.9962 ± 0.0013 Å
• b: 18.654 ± 0.004 Å
• c: 12.426 ± 0.003 Å
• α: 90°
• β: 91.273 ± 0.005°
• γ: 90°
• Cell volume: 1621.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes