Information card for entry 2003941

Structure parameters

• Chemical name: N-(1-Phenylethyl)-3-aza-10-oxatricyclo[5.2.1.0exp1,5]dec-8-ene-4-oxo6-carboxylic methyl ester
• Formula: C18 H19 N O4
• Calculated formula: C23 H19
• SMILES: c1ccccc1[C@H](C)N1C([C@@H]2[C@@]3(C1)C=C[C@H](O3)[C@@H]2C(=O)OC)=O
• Title of publication: Methyl 4-Oxo-<i>N</i>-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,5^]dec-8-ene-6-carboxylate
• Authors of publication: Pèpe, G.; Zylber, J.; Tubul, A.; Brun, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1915 - 1917
• a: 8.112 ± 0.002 Å
• b: 10.142 ± 0.002 Å
• c: 10.033 ± 0.002 Å
• α: 90°
• β: 74.49 ± 0.03°
• γ: 90°
• Cell volume: 795.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0362
• Goodness-of-fit parameter for all reflections: 0.52
• Goodness-of-fit parameter for significantly intense reflections: 0.52
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No