Information card for entry 4113812

Structure parameters

• Formula: C41 H50 N6 O9
• Calculated formula: C41 H50 N6 O10
• SMILES: O=C1N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C)C(=O)N(C)[C@H]2Cc3ccc(Oc4c(OC)ccc(c4)C[C@@H]1N(C)C2=O)cc3.O
• Title of publication: Synthesis of [l-Ala-1]RA-VII, [d-Ala-2]RA-VII, and [d-Ala-4]RA-VII by Epimerization of RA-VII, an Antitumor Bicyclic Hexapeptide from Rubia Plants, through Oxazoles
• Authors of publication: Yukio Hitotsuyanagi; Shin-ichi Sasaki; Yuji Matsumoto; Kentaro Yamaguchi; Hideji Itokawa; Koichi Takeya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7284 - 7290
• a: 17.471 ± 0.003 Å
• b: 33.76 ± 0.01 Å
• c: 6.726 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3967.1 ± 1.5 ų
• Cell temperature: 113.2 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 significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No