Information card for entry 2237402

Structure parameters

• Chemical name: Methyl 6-ethoxy-3-phenyl-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a- carboxylate
• Formula: C20 H19 N O5
• Calculated formula: C20 H19 N O5
• SMILES: c1ccc(c2c1C1=NO[C@H]([C@]1(CO2)C(=O)OC)c1ccccc1)OCC.c1ccc(c2c1C1=NO[C@@H]([C@@]1(CO2)C(=O)OC)c1ccccc1)OCC
• Title of publication: Methyl 6-ethoxy-3-phenyl-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Authors of publication: Suresh, G.; Srinivasan, J.; Bakthadoss, M.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o180
• a: 12.9342 ± 0.0006 Å
• b: 7.5591 ± 0.0002 Å
• c: 18.7138 ± 0.0008 Å
• α: 90°
• β: 105.44 ± 0.002°
• γ: 90°
• Cell volume: 1763.63 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes