Information card for entry 4113810

Structure parameters

• Formula: C43 H56 N6 O10
• Calculated formula: C43 H50 N6 O10
• SMILES: O=C1N[C@@H](C)C(=O)N[C@H](C(=O)N([C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]2C(=O)N([C@H]1Cc1ccc(OC)c(Oc3ccc(C2)cc3)c1)C)C)C.OCC
• 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: 6.489 ± 0.003 Å
• b: 37.255 ± 0.002 Å
• c: 8.673 ± 0.002 Å
• α: 90°
• β: 101.67 ± 0.03°
• γ: 90°
• Cell volume: 2053.3 ± 1.1 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.662
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No