Information card for entry 4021880

Structure parameters

• Common name: MART061
• Chemical name: [(R,S)-3,3-dimethyl-5-hydroxy-2-isobutylamino-3,4-dihydro-2H- = 1,4-benzoxazin-6-yl] [2,6-dimethylphenyl] methanone : 3h.
• Formula: C23 H30 N2 O3
• Calculated formula: C23 H30 N2 O3
• SMILES: O1C(C(Nc2c(c(ccc12)C(=O)c1c(cccc1C)C)O)(C)C)NCC(C)C
• 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: 31.003 ± 0.013 Å
• b: 7.393 ± 0.004 Å
• c: 20.004 ± 0.008 Å
• α: 90°
• β: 112.19 ± 0.03°
• γ: 90°
• Cell volume: 4245 ± 3 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: 0.135
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No