Information card for entry 4030156

Structure parameters

• Formula: C20 H21 N O5
• Calculated formula: C20 H21 N O5
• SMILES: C1(=O)C(=C([O-])OC(C)(C)O1)[C@H]1C(=O)C=C[C@@H]1[NH+]1Cc2ccccc2CC1.C1(=O)C(=C([O-])OC(C)(C)O1)[C@@H]1C(=O)C=C[C@H]1[NH+]1Cc2ccccc2CC1
• 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: 7.966 ± 0.01 Å
• b: 17.26 ± 0.03 Å
• c: 12.842 ± 0.02 Å
• α: 90°
• β: 94.67 ± 0.03°
• γ: 90°
• Cell volume: 1760 ± 5 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: 0.0956
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No