Information card for entry 7153322

Structure parameters

• Common name: 2-oxo-3,4,4a,7,8,8a-hexahydro-2H-chromene-6-carbaldehyde
• Chemical name: 2-oxo-3,4,4a,7,8,8a-hexahydro-2H-chromene-6-carbaldehyde
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O1[C@H]2CCC(=C[C@@H]2CCC1=O)C=O.O1[C@@H]2CCC(=C[C@H]2CCC1=O)C=O
• Title of publication: Biomimetically relevant self-condensations of C5 units derived from lysine.
• Authors of publication: Salame, Rim; Gravel, Edmond; Retailleau, Pascal; Poupon, Erwan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2522 - 2528
• a: 6.627 ± 0.001 Å
• b: 13.282 ± 0.003 Å
• c: 10.388 ± 0.002 Å
• α: 90°
• β: 96.38 ± 0.05°
• γ: 90°
• Cell volume: 908.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No