Information card for entry 4030157

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: C1(C)(C)OC(=O)C(=C([O-])O1)[C@H]1[C@@H](C=CC1=O)[NH+]1CCCCC1.C1(C)(C)OC(=O)C(=C([O-])O1)[C@@H]1[C@H](C=CC1=O)[NH+]1CCCCC1
• 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: 7.942 ± 0.008 Å
• b: 17.973 ± 0.016 Å
• c: 10.869 ± 0.01 Å
• α: 90°
• β: 106.5 ± 0.03°
• γ: 90°
• Cell volume: 1488 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No