Information card for entry 1513452

Structure parameters

• Formula: C31 H36 D4 N4 O12
• Calculated formula: C30 H36 N4 O11
• SMILES: CCOCOc1ccc2c3c1C1=C(Oc3cc(n2)C(=O)O)C(=O)OC1CCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N
• Title of publication: Total synthesis of (±)-distomadines a and B.
• Authors of publication: Jolibois, Alexandre E. R.; Lewis, William; Moody, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1064 - 1067
• a: 8.2246 ± 0.0005 Å
• b: 10.2692 ± 0.0006 Å
• c: 19.3753 ± 0.0013 Å
• α: 87.895 ± 0.005°
• β: 83.248 ± 0.005°
• γ: 88.205 ± 0.005°
• Cell volume: 1623.39 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0888
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No