Information card for entry 4021878

Structure parameters

• Common name: MART064
• Chemical name: [(R,S)-2-morpholino-3-spiro-1'-cyclohexyl-6-nitro-3,4-dihydro-2H- = 1,4-benzoxazine : 5f
• Formula: C17 H23 N3 O4
• Calculated formula: C17 H23 N3 O4
• SMILES: O1C(C2(Nc3cc(ccc13)N(=O)=O)CCCCC2)N1CCOCC1
• 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: 9.373 ± 0.006 Å
• b: 9.802 ± 0.005 Å
• c: 10.391 ± 0.008 Å
• α: 71.79 ± 0.04°
• β: 70.18 ± 0.04°
• γ: 72.29 ± 0.04°
• Cell volume: 831.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1377
• 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