Information card for entry 7150878

Structure parameters

• Formula: C18 H28 N2 O3
• Calculated formula: C18 H28 N2 O3
• SMILES: O=C([O-])/C=C\c1ccccc1NC(=O)C(C)(C)C.[N+](C)(C)(C)C
• Title of publication: Manipulation of an intramolecular NH⋯O hydrogen bond by photoswitching between stable E/Z isomers of the cinnamate framework
• Authors of publication: Matsuhira, Takashi; Yamamoto, Hitoshi; Okamura, Taka-aki; Ueyama, Norikazu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1926 - 1933
• a: 21.127 ± 0.005 Å
• b: 21.127 ± 0.005 Å
• c: 7.5223 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2907.7 ± 1.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No