Information card for entry 1505579

Structure parameters

• Formula: C23 H22 N4 O15
• Calculated formula: C23 H22 N4 O15
• SMILES: [C@H]1(C[C@H]([C@]([C@H](C)O1)([C@H](C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC
• Title of publication: Stereoselective synthesis of methyl 7-dihydro-trioxacarcinoside B.
• Authors of publication: König, Christian M; Harms, Klaus; Koert, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4777 - 4779
• a: 12.3183 ± 0.0007 Å
• b: 12.3183 ± 0.0007 Å
• c: 29.975 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3939 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No