Information card for entry 4030164

Structure parameters

• Formula: C21 H25 N O6
• Calculated formula: C21 H25 N O6
• SMILES: C1(C)(C)OC(=O)C(C(=O)O1)=C/C(=C/C=C/N1CCOCC1)O.c1ccccc1
• 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: 13.287 ± 0.008 Å
• b: 10.538 ± 0.007 Å
• c: 14.009 ± 0.01 Å
• α: 90°
• β: 101.32 ± 0.017°
• γ: 90°
• Cell volume: 1923 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.646
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No