Information card for entry 7152329

Structure parameters

• Formula: C18 H20 N2 O6
• Calculated formula: C18 H20 N2 O6
• SMILES: C(=O)(c1c(cc(cc1)N(=O)=O)N(=O)=O)OCC1(C=CC(C=C1)C(C)C)C
• Title of publication: Diastereoselective alkylation reactions of 1-methylcyclohexa-2,5-diene-1-carboxylic acid
• Authors of publication: Bennett, Nicholas J.; Elliott, Mark C.; Hewitt, Natalie L.; Kariuki, Benson M.; Morton, Clare A.; Raw, Steven A.; Tomasi, Simone
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 3859
• a: 7.6377 ± 0.0003 Å
• b: 7.8225 ± 0.0003 Å
• c: 32.1299 ± 0.001 Å
• α: 93.748 ± 0.002°
• β: 91.221 ± 0.002°
• γ: 109.094 ± 0.002°
• Cell volume: 1808.28 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No