Information card for entry 1520381

Structure parameters

• Formula: C21 H31 N3 O2
• Calculated formula: C21 H31 N3 O2
• SMILES: O=C(NCCCCCCCCCCCC)c1nc2c([nH]c1=O)cccc2
• Title of publication: Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.
• Authors of publication: Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 24
• Pages of publication: 6223 - 6231
• a: 4.6265 ± 0.0004 Å
• b: 5.6189 ± 0.0006 Å
• c: 38.026 ± 0.004 Å
• α: 90°
• β: 90.753 ± 0.004°
• γ: 90°
• Cell volume: 988.43 ± 0.17 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No