Information card for entry 4030165

Structure parameters

• Formula: C17 H21 N O7
• Calculated formula: C17 H21 N O7
• SMILES: O=C(OC)[C@H]1N(/C=C/C=C(/C=C2C(=O)OC(OC2=O)(C)C)O)CCC1
• Title of publication: Design and synthesis of donor-acceptor Stenhouse adducts: a visible light photoswitch derived from furfural.
• Authors of publication: Helmy, Sameh; Oh, Saemi; Leibfarth, Frank A.; Hawker, Craig J.; Read de Alaniz, Javier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11316 - 11329
• a: 7.5487 ± 0.0013 Å
• b: 13.271 ± 0.003 Å
• c: 16.861 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No