Information card for entry 4104007

Structure parameters

• Chemical name: (RS)-tert-butyl 2-oxo-1,2-dihydrospiro[benzo[d][1,3]oxazine-4,3'-pyrrolidine] -1'-carboxylate
• Formula: C16 H20 N2 O4
• Calculated formula: C16 H20 N2 O4
• SMILES: O(C(C)(C)C)C(=O)N1CC2(OC(=O)Nc3c2cccc3)CC1
• Title of publication: New Synthetic Technologies for the Construction of Heterocycles and Tryptamines
• Authors of publication: K. C. Nicolaou; Arkady Krasovskiy; Utpal Majumder; Vincent É. Trépanier; David Y.-K. Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3690 - 3699
• a: 27.423 Å
• b: 6.004 Å
• c: 20.005 Å
• α: 90°
• β: 109.79°
• γ: 90°
• Cell volume: 3099.25 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1604
• Residual factor for significantly intense reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.2364
• Weighted residual factors for all reflections included in the refinement: 0.3274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No