Information card for entry 2006299

Structure parameters

• Chemical name: cis-1-Cyclohexyl-6-methylene-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan- 4-methyl 3'5'-Dintrobenzoate
• Formula: C22 H24 N2 O7
• Calculated formula: C22 H24 N2 O7
• SMILES: O1[C@@H]([C@@H]2C(=C(CC2=C)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)C1CCCCC1.O1[C@H]([C@H]2C(=C(CC2=C)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)C1CCCCC1
• Title of publication: (<i>cis</i>-1-Cyclohexyl-6-methylene-3,5,6,6a-tetrahydro-1<i>H</i>-cyclopenta[<i>c</i>]furan-4-yl)methyl 3,5-Dinitrobenzoate
• Authors of publication: Lautens, Mark; Lough, Alan J.; Ren, Yi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 936 - 938
• a: 17.489 ± 0.01 Å
• b: 5.415 ± 0.004 Å
• c: 21.805 ± 0.012 Å
• α: 90°
• β: 95.08 ± 0.02°
• γ: 90°
• Cell volume: 2057 ± 2 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.216
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.0832
• Goodness-of-fit parameter for all reflections: 1.141
• Goodness-of-fit parameter for significantly intense reflections: 1.65
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes