Information card for entry 2005464

Structure parameters

• Chemical name: Ethyl 3-(9-anthryl)-5-methyl-4-isoxazolecarboxylate
• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• SMILES: o1nc(c(c1C)C(=O)OCC)c1c2ccccc2cc2ccccc12
• Title of publication: An Intercalating Isoxazole
• Authors of publication: Mosher, M. D.; Natale, N. R.; Vij, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2513 - 2515
• a: 10.2743 ± 0.0001 Å
• b: 9.6211 ± 0.0002 Å
• c: 17.3827 ± 0.0004 Å
• α: 90°
• β: 94.95 ± 0.001°
• γ: 90°
• Cell volume: 1711.87 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.1094
• Goodness-of-fit parameter for all reflections: 1.2
• Goodness-of-fit parameter for significantly intense reflections: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No