Information card for entry 2104986

Structure parameters

• Common name: LD 425
• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: Cc1cc(=O)oc2c1ccc(n2)N1CCOCC1
• Title of publication: Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473
• Authors of publication: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 560 - 568
• a: 7.061 ± 0.005 Å
• b: 24.489 ± 0.015 Å
• c: 13.93 ± 0.009 Å
• α: 90°
• β: 103.481 ± 0.008°
• γ: 90°
• Cell volume: 2342 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes