Information card for entry 2242121

Structure parameters

• Chemical name: Ethyl 2-(4-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Formula: C14 H17 N O4
• Calculated formula: C14 H17 N O4
• SMILES: O1[C@H]2[C@@H](N(C[C@@H]12)C(=O)OCC)c1ccc(OC)cc1.O1[C@@H]2[C@H](N(C[C@H]12)C(=O)OCC)c1ccc(OC)cc1
• Title of publication: Ethyl 2-(4-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate: crystal structure and Hirshfeld analysis
• Authors of publication: Zukerman-Schpector, Julio; Sugiyama, Fabricia H.; Garcia, Ariel L. L.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1218 - 1222
• a: 9.6467 ± 0.0009 Å
• b: 18.408 ± 0.001 Å
• c: 7.8076 ± 0.0006 Å
• α: 90°
• β: 102.071 ± 0.008°
• γ: 90°
• Cell volume: 1355.79 ± 0.18 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: 0.1214
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes