Information card for entry 1549922

Structure parameters

• Formula: C19 H21 N3 O5
• Calculated formula: C19 H21 N3 O5
• SMILES: O=C1[C@@H](C2C(=O)N(C(=O)N(C2=O)C)C)[C@H](N(c2ccc(OC)cc2)C)C=C1.O=C1[C@H](C2C(=O)N(C(=O)N(C2=O)C)C)[C@@H](N(c2ccc(OC)cc2)C)C=C1
• Title of publication: Structure-function relationships of donor-acceptor Stenhouse adduct photochromic switches.
• Authors of publication: Mallo, Neil; Foley, Eric D.; Iranmanesh, Hasti; Kennedy, Aaron D. W.; Luis, Ena T.; Ho, Junming; Harper, Jason B.; Beves, Jonathon E.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 43
• Pages of publication: 8242 - 8252
• a: 6.695 ± 0.0013 Å
• b: 10.327 ± 0.002 Å
• c: 13.555 ± 0.003 Å
• α: 107.4 ± 0.03°
• β: 92.61 ± 0.03°
• γ: 102.79 ± 0.03°
• Cell volume: 865.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No