Information card for entry 7200981

Structure parameters

• Formula: C21 H28 N2 O6
• Calculated formula: C21 H28 N2 O6
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]2[C@@H](CO[C@@H](CCC)O2)O1)O)O)CC(=O)/C=C/c1cccnc1.C(#N)C
• Title of publication: Design, synthesis and gelation studies of 4,6-O-butylidene-α,β-unsaturated-β-C-glycosidic ketones: application to plant tissue culture
• Authors of publication: Nagarajan, Subbiah; Mohan Das, Thangamuthu; Arjun, Pandian; Raaman, Nanjian
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 26
• Pages of publication: 4587
• a: 4.8023 ± 0.0002 Å
• b: 9.3324 ± 0.0003 Å
• c: 12.6403 ± 0.0004 Å
• α: 70.868 ± 0.002°
• β: 80.91 ± 0.002°
• γ: 77.056 ± 0.002°
• Cell volume: 519.41 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No