Information card for entry 4021751

Structure parameters

• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: N1(C(O)C(=CC1=O)OC)Cc1ccccc1
• Title of publication: Regioselective Reduction of 3-Methoxymaleimides: An Efficient Method for the Synthesis of Methyl 5-Hydroxytetramates
• Authors of publication: Fatiah Issa; Joshua Fischer; Peter Turner; Mark J. Coster
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4703 - 4705
• a: 8.6992 ± 0.0003 Å
• b: 6.3159 ± 0.0002 Å
• c: 39.6797 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2180.13 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No