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Information card for entry 4115225
Preview
Coordinates | 4115225.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C76 H130 N12 O19 S |
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Calculated formula | C76 H130 N12 O19 S |
SMILES | S(=O)(C)C.O=C1N2[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H]1Cc1ccccc1)C)CC(C)C)CCCNC(=O)OC(C)(C)C)C)C(C)C)CCC3)Cc1ccccc1)C)CC(C)C)CCCNC(=O)OC(C)(C)C)C)C(C)C)CCC2.O.O.O.O |
Title of publication | Stereochemistry of Protected Ornithine Side Chains of Gramicidin S Derivatives: X-ray Crystal Structure of the Bis-Boc-tetra-N-methyl Derivative of Gramicidin S |
Authors of publication | Keiichi Yamada; Masafumi Unno; Kyoko Kobayashi; Hiroyuki Oku; Hatsuo Yamamura; Shuki Araki; Hideyuki Matsumoto; Ryoichi Katakai; Masao Kawai |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 12684 - 12688 |
a | 11.201 ± 0.001 Å |
b | 19.401 ± 0.002 Å |
c | 40.438 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 8787.6 ± 1.8 Å3 |
Cell temperature | 253.2 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 significantly intense reflections | 0.0877 |
Weighted residual factors for all reflections included in the refinement | 0.244 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.464 |
Diffraction radiation wavelength | 0.7092 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4115225.cif |
176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4115225.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115225.cif |
68678 | 2012-11-20 | cif/ Adding structures of 4115225 via cif-deposit CGI script. |
4115225.cif |
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Users of the data should acknowledge the original authors of the
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