Information card for entry 4115225

Structure parameters

• Formula: C76 H130 N12 O19 S
• 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 ų
• 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