Information card for entry 7152989

Structure parameters

• Formula: C24 H40 N3 O4
• Calculated formula: C24 H40 N3 O4
• SMILES: O=C(NC1[C@@H]2CC3([N](=O)C(C[C@@H]1C3)C2)C)C/C=C/[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Title of publication: Synthesis of analogs of the radiation mitigator JP4-039 and visualization of BODIPY derivatives in mitochondria.
• Authors of publication: Frantz, Marie-Céline; Skoda, Erin M.; Sacher, Joshua R.; Epperly, Michael W.; Goff, Julie P.; Greenberger, Joel S.; Wipf, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 4147 - 4153
• a: 6.8433 ± 0.0018 Å
• b: 18.424 ± 0.005 Å
• c: 20.221 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2549.5 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No