Information card for entry 2228710

Structure parameters

• Chemical name: 3-[4-(Dimethylamino)phenyl]-1-(4a,8-dimethyl-1,2,3,4,4a,5,6,8a- octahydronaphthalen-2-yl)prop-2-en-1-one
• Formula: C23 H31 N O
• Calculated formula: C23 H31 N O
• SMILES: c1(ccc(cc1)/C=C/C(=O)[C@H]1CC[C@@]2(CCC=C([C@H]2C1)C)C)N(C)C
• Title of publication: 3-[4-(Dimethylamino)phenyl]-1-(4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)prop-2-en-1-one
• Authors of publication: Tebbaa, Mohamed; Akssira, Mohamed; Elhakmaoui, Ahmed; Benharref, Ahmed; Daran, Jean-Claude; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o237
• a: 6.0593 ± 0.0004 Å
• b: 7.2095 ± 0.0007 Å
• c: 21.8937 ± 0.0019 Å
• α: 90°
• β: 91.86 ± 0.007°
• γ: 90°
• Cell volume: 955.91 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes