Information card for entry 4021881

Structure parameters

• Common name: MART062
• Chemical name: [(R,S)-3,3-dimethyl-5-hydroxy-2-isobutylamino-3,4-dihydro-2H- = 1,4-benzoxazin-6-yl] [4-fluorophenyl] methanone : 3f
• Formula: C21 H25 F N2 O3
• Calculated formula: C21 H25 F N2 O3
• SMILES: Fc1ccc(C(=O)c2c(c3NC(C(Oc3cc2)NCC(C)C)(C)C)O)cc1
• Title of publication: Electrochemically Induced Cascade Reaction for the Assembly of Libraries of Biologically Relevant 1,4-Benzoxazine Derivatives
• Authors of publication: Daiwang Xu; Angèle Chiaroni; Maurice-Bernard Fleury; Martine Largeron
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6374 - 6381
• a: 14.022 ± 0.013 Å
• b: 10.92 ± 0.009 Å
• c: 12.843 ± 0.012 Å
• α: 90°
• β: 92.64 ± 0.05°
• γ: 90°
• Cell volume: 1964 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1491
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No