Information card for entry 2003950

Structure parameters

• Chemical name: Pentacylo[6.4.0^1,5^.0^1,8^.0^7,11^.0^10,12^]dodecan-6-yl 3,5-dintrobenzoate
• Formula: C19 H18 N2 O6
• Calculated formula: C19 H18 N2 O6
• SMILES: O([C@@H]1[C@@H]2[C@]3(CCC2)[C@@H]2[C@H]1[C@H]1[C@@H](C2)[C@@H]31)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O([C@H]1[C@H]2[C@@]3(CCC2)[C@H]2[C@@H]1[C@@H]1[C@H](C2)[C@H]31)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: An Unusual <i>trans</i>-Fused Cyclopentane Ring System at 158 K
• Authors of publication: Lautens, M.; Lough, A. J.; Tam, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1944 - 1946
• a: 13.199 ± 0.003 Å
• b: 6.108 ± 0.001 Å
• c: 20.971 ± 0.004 Å
• α: 90°
• β: 92.53 ± 0.02°
• γ: 90°
• Cell volume: 1689 ± 0.6 ų
• Cell temperature: 158 K
• Ambient diffraction temperature: 158 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: 0.0758
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.1303
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes