Information card for entry 1506312

Structure parameters

• Formula: C26 H26 N2
• Calculated formula: C26 H26 N2
• SMILES: N1([C@H]([C@H]1C#C)CN[C@@H](C)c1ccccc1)C(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of an advanced intermediate en route to the mitomycin natural products.
• Authors of publication: Williams, Amie L.; Srinivasan, Jayasree M.; Johnston, Jeffrey N.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 6047 - 6049
• a: 5.762 ± 0.003 Å
• b: 9.213 ± 0.004 Å
• c: 38.396 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.3 ± 1.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• 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: 0.094
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No