Information card for entry 1506278

Structure parameters

• Formula: C16 H19 Cl3 O
• Calculated formula: C16 H19 Cl3 O
• SMILES: Cl/C=C\1[C@]2(OC)C=C3[C@@H]4CCCC[C@@H]4C[C@@]3(C1)C2(Cl)Cl.Cl/C=C\1[C@@]2(OC)C=C3[C@H]4CCCC[C@H]4C[C@]3(C1)C2(Cl)Cl
• 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: 6.6142 ± 0.0001 Å
• b: 12.218 ± 0.0003 Å
• c: 19.1863 ± 0.0004 Å
• α: 90°
• β: 92.6086 ± 0.0015°
• γ: 90°
• Cell volume: 1548.88 ± 0.06 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: 0.0392
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections included in the refinement: 0.0282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No