Information card for entry 7150965

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: Oc1ccccc1/C=C\C(=O)NC(C)(C)C
• Title of publication: Novel photosystem involving protonation and deprotonation processes modelled on a PYP photocycle
• Authors of publication: Matsuhira, Takashi; Tsuchihashi, Kazuki; Yamamoto, Hitoshi; Okamura, Taka-aki; Ueyama, Norikazu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3118 - 3126
• a: 11 ± 0.006 Å
• b: 12.348 ± 0.006 Å
• c: 9.398 ± 0.007 Å
• α: 90°
• β: 103.58 ± 0.02°
• γ: 90°
• Cell volume: 1240.8 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No