Information card for entry 2229376

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-9-(1-Aminoethylidene)-2,2-dichloro-3,7,7- trimethyltricyclo[6.4.0.0^1,3^]undecan-10-one
• Formula: C16 H23 Cl2 N O
• Calculated formula: C16 H23 Cl2 N O
• SMILES: ClC1(Cl)[C@@]23[C@H](C(=C(/N)C)/C(=O)C3)C(C)(CCC[C@@]12C)C
• Title of publication: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-9-(1-Aminoethylidene)-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]undecan-10-one
• Authors of publication: Benharref, Ahmed; Lassaba, Essêdiya; Avignant, Daniel; Oudahmane, Abdelghani; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o645 - o646
• a: 7.757 ± 0.0007 Å
• b: 9.7041 ± 0.0009 Å
• c: 10.6901 ± 0.001 Å
• α: 90°
• β: 93.432 ± 0.003°
• γ: 90°
• Cell volume: 803.25 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0294
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes