Information card for entry 2004572

Structure parameters

• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: OC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• Title of publication: Coumarin 343, C~16~H~15~NO~4~
• Authors of publication: Honda, T.; Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 679 - 681
• a: 13.9887 ± 0.0009 Å
• b: 23.444 ± 0.001 Å
• c: 7.8082 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2560.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.044
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 2.56
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No