Information card for entry 7111025

Structure parameters

• Formula: C27 H34 N2 O6 S
• Calculated formula: C27 H34 N2 O6 S
• SMILES: S(C(=O)[C@H]1N(C)C(=O)[C@@H](N(C)C(=O)OC(C)(C)C)Cc2ccc(Oc3c(OC)ccc(c3)C1)cc2)C
• Title of publication: Degradation of an antitumour bicyclic hexapeptide RA-VII into cycloisodityrosines
• Authors of publication: Hitotsuyanagi, Yukio; Hasuda, Tomoyo; Matsumoto, Yuji; Itokawa, Hideji; Takeya, Koichi; Yamaguchi, Kentaro
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 1633
• a: 6.359 ± 0.003 Å
• b: 21.465 ± 0.005 Å
• c: 9.991 ± 0.002 Å
• α: 90°
• β: 92.68 ± 0.02°
• γ: 90°
• Cell volume: 1362.2 ± 0.8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• 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: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.444
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuK?a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No