Information card for entry 1506279

Structure parameters

• Formula: C17 H21 Cl3 O
• Calculated formula: C17 H21 Cl3 O
• SMILES: ClC1=C2[C@@H]3CCCC[C@@H]3C[C@@]32CC(=C\Cl)/[C@](OC)([C@H]1Cl)C3.ClC1=C2[C@H]3CCCC[C@H]3C[C@]32CC(=C\Cl)/[C@@](OC)([C@@H]1Cl)C3
• Title of publication: Exploitation of cyclopropane ring-cleavage reactions for the rapid assembly of tetracyclic frameworks related to gibberellins.
• Authors of publication: Banwell, Martin G.; Phillis, Andrew T.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5341 - 5344
• a: 15.7868 ± 0.0003 Å
• b: 6.466 ± 0.0001 Å
• c: 16.3562 ± 0.0003 Å
• α: 90°
• β: 99.0435 ± 0.0011°
• γ: 90°
• Cell volume: 1648.84 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0654
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No