Information card for entry 4030166

Structure parameters

• Formula: C15 H21 N3 O4
• Calculated formula: C15 H21 N3 O4
• SMILES: O=C1N(C(=O)N(C(=O)C1=C\C(=C\C=C\N(CC)CC)O)C)C
• 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: 19.694 ± 0.01 Å
• b: 13.615 ± 0.006 Å
• c: 5.587 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1498.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No