Information card for entry 4037612

Structure parameters

• Formula: C29 H20 O2
• Calculated formula: C29 H20 O2
• SMILES: O=C1c2c(ccc(c2)c2ccccc2)[C@H]2C(=O)c3c([C@@H]1C2)ccc(c3)c1ccccc1.O=C1c2c(ccc(c2)c2ccccc2)[C@@H]2C(=O)c3c([C@H]1C2)ccc(c3)c1ccccc1
• Title of publication: Synthesis of functionalized chiral carbocyclic cleft molecules complementary to Tröger's base derivatives.
• Authors of publication: Kimber, M. C.; Try, A. C.; Painter, L.; Harding, M. M.; Turner, P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2000
• Journal volume: 65
• Journal issue: 10
• Pages of publication: 3042 - 3046
• a: 17.1992 ± 0.001 Å
• b: 11.0779 ± 0.0006 Å
• c: 10.6606 ± 0.0006 Å
• α: 90°
• β: 97.526 ± 0.001°
• γ: 90°
• Cell volume: 2013.7 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.1096
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No