Information card for entry 2006670

Structure parameters

• Chemical name: (3aR*,4S*,5S*,7aR*)-4-nitrobenzoic acid 5-methyl-1,3,3,4,5,7a-hexahydroisobenzofuran-4-yl ester
• Formula: C16 H17 N O5
• Calculated formula: C16 H17 N O5
• SMILES: O(C(=O)c1ccc(cc1)N(=O)=O)[C@H]1[C@H](C=C[C@@H]2[C@@H]1COC2)C.O(C(=O)c1ccc(cc1)N(=O)=O)[C@@H]1[C@@H](C=C[C@H]2[C@H]1COC2)C
• Title of publication: (3a<i>R</i>*,4<i>S</i>*,5<i>S</i>*,7a<i>R</i>*)-4-Nitrobenzoic Acid 5-Methyl-1,3,3a,4,5,7a-hexahydroisobenzofuran-4-yl Ester
• Authors of publication: Batey, Robert A.; Lin, Denny; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1721 - 1723
• a: 8.0485 ± 0.0009 Å
• b: 14.301 ± 0.002 Å
• c: 13.2703 ± 0.0014 Å
• α: 90°
• β: 91.769 ± 0.007°
• γ: 90°
• Cell volume: 1526.7 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections: 0.1288
• Weighted residual factors for significantly intense reflections: 0.1212
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No