Information card for entry 2003255

Structure parameters

• Chemical name: 3-(Trimethylsilyl)methyl Tetracylo[5.4.0.0^6,10^.0^9,11^] Undecan-4-yl 3,5-Dinitrobenzoate
• Formula: C22 H28 N2 O6 Si
• Calculated formula: C22 H28 N2 O6 Si
• SMILES: [Si](C[C@@H]1C[C@H]2[C@H]3[C@@H](C[C@H]1OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[C@@H]1[C@H](C3)[C@H]21)(C)(C)C
• Title of publication: 4-[(Trimethylsilyl)methyl]tetracyclo[5.4.0.0^6,10^.0^9,11^]undec-3-yl 3,5-Dinitrobenzoate
• 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: 3
• Pages of publication: 471 - 473
• a: 11.408 ± 0.002 Å
• b: 11.495 ± 0.002 Å
• c: 17.672 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2317.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1279
• Weighted residual factors for significantly intense reflections: 0.1092
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No