Information card for entry 4022867

Structure parameters

• Formula: C24 H22 N2 O4 S
• Calculated formula: C24 H22 N2 O4 S
• SMILES: S(=O)(=O)(n1cc(c2C(=CC(=O)C(=O)c12)N(Cc1ccccc1)C)C)c1ccc(cc1)C
• Title of publication: Model Studies of 6,7-Indolequinone Cofactors of Quinoprotein Amine Dehydrogenases
• Authors of publication: Yoko Murakami; Noriyuki Yoshimoto; Nobutaka Fujieda; Kei Ohkubo; Tatsuhiko Hasegawa; Kenji Kano; Shunichi Fukuzumi; Shinobu Itoh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3369 - 3380
• a: 14.8016 ± 0.0008 Å
• b: 10.8598 ± 0.0005 Å
• c: 24.891 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4001 ± 0.4 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No