Information card for entry 7150414

Structure parameters

• Formula: C23 H31 N3 O3
• Calculated formula: C23 H31 N3 O3
• SMILES: O=C(Nc1cc(/C=N/c2cc(C(=O)[O-])ccc2)ccc1)C(C)(C)C.[N+](C)(C)(C)C
• Title of publication: Photoinduced switching of intramolecular hydrogen bond between amide NH and carboxyl oxygen.
• Authors of publication: Matsuhira, Takashi; Yamamoto, Hitoshi; Onoda, Akira; Okamura, Taka-Aki; Ueyama, Norikazu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1338 - 1342
• a: 16.07 ± 0.02 Å
• b: 8.501 ± 0.008 Å
• c: 17 ± 0.03 Å
• α: 90°
• β: 104.48 ± 0.11°
• γ: 90°
• Cell volume: 2249 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1971
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No