Information card for entry 7248733

Structure parameters

• Common name: (S)-Flavin-Trp(OMe)
• Chemical name: (S)-2-Amino-N-(4-(7',8'-dimethylisoalloxazin-10'-yl)phenylcarbonyl)-3-(1H-indol-3-yl)propanoic acid methyl ester
• Formula: C37 H45 N6 O8.5 S3
• Calculated formula: C37 H45 N6 O8.5 S3
• Title of publication: Time-resolved EPR observation of blue-light-induced radical ion pairs in a flavin-Trp dyad.
• Authors of publication: Oka, Yoshimi; Inoue, Katsuya
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 16444 - 16448
• a: 11.5061 ± 0.0002 Å
• b: 13.0272 ± 0.0002 Å
• c: 14.0938 ± 0.0002 Å
• α: 72.4941 ± 0.0007°
• β: 84.3059 ± 0.0008°
• γ: 81.3692 ± 0.0007°
• Cell volume: 1988.62 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No