Information card for entry 4113832

Structure parameters

• Formula: C28 H32 N2 O4 S
• Calculated formula: C28 H27 N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@]23[C@H](CC1)c1c(oc(c1)CCCC)[C@H]2N1[C@@H](C3)/C=C\CCCC1=O)c1ccccc1
• Title of publication: The First Total Synthesis of Nakadomarin A
• Authors of publication: Toshiaki Nagata; Masako Nakagawa; Atsushi Nishida
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7484 - 7485
• a: 10.78 ± 0.002 Å
• b: 12.27 ± 0.002 Å
• c: 18.705 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2474.1 ± 0.8 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 5
• 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: 0.062
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections: 1.802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No