Information card for entry 7112985

Structure parameters

• Formula: C31 H39 Cl4 N O6
• Calculated formula: C31 H39 Cl4 N O6
• SMILES: [Cl-].ClC(Cl)Cl.O(c1cc(c([C@H]2[NH+]3CCCC[C@@H]3C[C@@H](C2)OC(=O)C=C)cc1OC)c1c(OCOC)ccc(c1)C=C)C.[Cl-].ClC(Cl)Cl.O(c1cc(c([C@@H]2[NH+]3CCCC[C@H]3C[C@H](C2)OC(=O)C=C)cc1OC)c1c(OCOC)ccc(c1)C=C)C
• Title of publication: Total synthesis of (+/-)-vertine with Z-selective RCM as a key step.
• Authors of publication: Chausset-Boissarie, Laetitia; Arvai, Roman; Cumming, Graham R.; Besnard, Céline; Kündig, E Peter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 6264 - 6266
• a: 8.0838 ± 0.0009 Å
• b: 11.4841 ± 0.001 Å
• c: 16.815 ± 0.002 Å
• α: 88.448 ± 0.009°
• β: 82.135 ± 0.009°
• γ: 81.667 ± 0.009°
• Cell volume: 1530 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2602
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No