Information card for entry 2217489

Structure parameters

• Chemical name: 1,4a-Dimethyl-6-methylene-5-(5,5,6,6-tetracyano-2-methylcyclohex-2- enylmethyl)decahydronaphthalene-1-carboxylic acid ?
• Formula: C26 H30 N4 O2
• Calculated formula: C26 H30 N4 O2
• SMILES: [C@]1(CCC[C@@]2([C@H](C(=C)CC[C@@H]12)C[C@@H]1C(=CCC(C1(C#N)C#N)(C#N)C#N)C)C)(C(=O)O)C
• Title of publication: 1,4a-Dimethyl-6-methylene-5-(5,5,6,6-tetracyano-2-methylcyclohex-2-enylmethyl)decahydronaphthalene-1-carboxylic acid: a <i>trans</i>-communic acid derivative
• Authors of publication: Rejouani, Nezha; Auhmani, Aziz; Ait Itto, My Youssef; Benharref, Ahmed; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o475 - o475
• a: 30.664 ± 0.004 Å
• b: 11.8233 ± 0.0019 Å
• c: 7.1857 ± 0.001 Å
• α: 90°
• β: 93.26 ± 0.012°
• γ: 90°
• Cell volume: 2601 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes