Information card for entry 4025800

Structure parameters

• Formula: C26 H42 N4 O3
• Calculated formula: C26 H42 N4 O3
• SMILES: C([C@@H]([C@@H]1[C@@H](CCCCCCCCCCCCCC)N(C(=O)O1)Cc1ccccc1)N=N#N)O
• Title of publication: Synthesis of Cytotoxic Aza Analogues of Jaspine B
• Authors of publication: Arnaud Rives; Sonia Ladeira; Thierry Levade; Nathalie Andrieu-Abadie; Yves Génisson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7920 - 7923
• a: 5.8322 ± 0.0002 Å
• b: 8.7537 ± 0.0003 Å
• c: 25.9759 ± 0.0008 Å
• α: 90°
• β: 91.052 ± 0.002°
• γ: 90°
• Cell volume: 1325.93 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No