Information card for entry 4032002

Structure parameters

• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: O(C)C(=O)[C@@]1([C@@H](c2ccccc2)C2=C(N1)CCCC2=O)C#N
• Title of publication: Diastereoselective Synthesis of Structurally and Stereochemically Diversified 2-Oxa-7-azabicyclo[4.1.0]hept-3-enyl Carboxylates and Their Potential Application toward the Synthesis of Functionalized Pyranooxazolone and Pyrrole Derivatives through Skeletal Transformations.
• Authors of publication: Mukherjee, Prasun; Das, Asish R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5513 - 5524
• a: 10.3945 ± 0.0006 Å
• b: 14.251 ± 0.0008 Å
• c: 10.8994 ± 0.0005 Å
• α: 90°
• β: 104.558 ± 0.002°
• γ: 90°
• Cell volume: 1562.71 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0905
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No