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Information card for entry 4113813
Preview
Coordinates | 4113813.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H74 N6 O25 |
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Calculated formula | C42 H47 N6 O20 |
SMILES | O=C1N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]2C(=O)N(C)[C@H]1Cc1ccc(OC)c(Oc3ccc(C2)cc3)c1.O.OC.OC.O.O.O.O.OC.OC |
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 | 16.14 ± 0.02 Å |
b | 23.85 ± 0.03 Å |
c | 12.562 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4836 ± 9 Å3 |
Cell temperature | 173.2 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 | 0.138 |
Weighted residual factors for all reflections included in the refinement | 0.1274 |
Goodness-of-fit parameter for all reflections included in the refinement | 3.22 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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