Information card for entry 7106822

Structure parameters

• Formula: C16 H20 N2 O7
• Calculated formula: C16 H20 N2 O7
• SMILES: O=C1N2[C@H](C[C@@]1([C@H](c1ccoc1)CN(=O)=O)C(=O)OC)COC2(C)C
• Title of publication: Total synthesis of (‒)-nakadomarin A
• Authors of publication: Andrew F. Kyle; Pavol Jakubec; Dane M. Cockfield; Ed Cleator; John Skidmore; Darren J. Dixon
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10037 - 10039
• a: 9.5453 ± 0.0003 Å
• b: 6.9928 ± 0.0002 Å
• c: 13.4491 ± 0.0004 Å
• α: 90°
• β: 109.631 ± 0.0013°
• γ: 90°
• Cell volume: 845.53 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.05
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No