Information card for entry 4022868

Structure parameters

• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: O=C1C=C(N(Cc2ccccc2)C)c2c(c[nH]c2C1=O)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: 8.87 ± 0.01 Å
• b: 11.09 ± 0.01 Å
• c: 14.48 ± 0.02 Å
• α: 90°
• β: 98.38 ± 0.06°
• γ: 90°
• Cell volume: 1408 ± 3 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No