Information card for entry 2016431

Structure parameters

• Chemical name: 5-hydroxy-4-(4-methoxyphenyl)-10-oxa- 4-azatricyclo[5.2.1.0^2,6^]dec-8-en-3-one
• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: [C@@H]1([C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1c1ccc(cc1)OC)O3)O.[C@H]1([C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(cc1)OC)O3)O
• Title of publication: Supramolecular structure of racemic 5-hydroxy-4-(4-methoxyphenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-en-3-one
• Authors of publication: Aytaç Gürhan Gökçe; Cumali Çelik; Muhittin Aygün; Nüket Öcal; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o98 - o100
• a: 11.2076 ± 0.0011 Å
• b: 8.491 ± 0.0007 Å
• c: 14.1867 ± 0.0015 Å
• α: 90°
• β: 99.457 ± 0.008°
• γ: 90°
• Cell volume: 1331.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes