Information card for entry 4112376

Structure parameters

• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: OC(C#Cc1nc2nc(ccc2cc1)C#CC(O)(C)C)(C)C
• Title of publication: Fluorescent and Circular Dichroic Detection of Monosaccharides by Molecular Sensors: Bis[(Pyrrolyl)ethynyl]naphthyridine and Bis[(Indolyl)ethynyl]naphthyridine
• Authors of publication: Jim-Min Fang; Srinivasan Selvi; Jen-Hai Liao; Zdenek Slanina; Chao-Tsen Chen; Pi-Tai Chou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3559 - 3566
• a: 13.4316 ± 0.0006 Å
• b: 25.4173 ± 0.0008 Å
• c: 19.5229 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6665 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.24
• Residual factor for significantly intense reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No