Information card for entry 4114122

Structure parameters

• Chemical name: 2,15-Dihydroxy-11,24-dioxapentacyclo[7.4.1.1^10,13^,7.4.1.1^23,26^]- triaconta-5,18-diene-3,7,16,20-tetrayne-12,25-dione Dichloromethane Solvate
• Formula: C29 H26 Cl2 O6
• Calculated formula: C28 H24 O6
• SMILES: [C@@H]12[C@@H](C#CC=CC#C[C@H]3[C@H]4OC(=O)[C@@H]([C@@H]([C@@H](C#CC=CC#C[C@@H]([C@H]5OC(=O)[C@@H]1C5)C2)O)C3)C4)O.[C@H]12[C@H](C#CC=CC#C[C@@H]3[C@@H]4OC(=O)[C@H]([C@H]([C@H](C#CC=CC#C[C@H]([C@@H]5OC(=O)[C@H]1C5)C2)O)C3)C4)O
• Title of publication: Conformational Control in Activation of an Enediyne
• Authors of publication: M. F. Semmelhack; Lingyun Wu; Robert A. Pascal; Douglas M. Ho
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10496 - 10497
• a: 7.097 ± 0.0004 Å
• b: 12.8795 ± 0.0008 Å
• c: 14.9886 ± 0.0009 Å
• α: 97.534 ± 0.002°
• β: 96.639 ± 0.003°
• γ: 100.131 ± 0.003°
• Cell volume: 1323.47 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections: 0.1674
• Weighted residual factors for significantly intense reflections: 0.1528
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No