Information card for entry 1506225

Structure parameters

• Common name: 06196
• Formula: C21 H28 N4 O9
• Calculated formula: C21 H28 N4 O9
• SMILES: O=C(OC)[C@H]1CC[C@@H]2[NH+]3[C@H](CCC2)C[C@H](C)C[C@@H]13.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O=C(OC)[C@@H]1CC[C@H]2[NH+]3[C@@H](CCC2)C[C@@H](C)C[C@H]13.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Stereodivergent total syntheses of precoccinelline, hippodamine, coccinelline, and convergine.
• Authors of publication: Gerasyuto, Aleksey I.; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4899 - 4902
• a: 8.4301 ± 0.0007 Å
• b: 25.655 ± 0.002 Å
• c: 10.6102 ± 0.0009 Å
• α: 90°
• β: 105.677 ± 0.001°
• γ: 90°
• Cell volume: 2209.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No