Information card for entry 8100353

Structure parameters

• Common name: butyloxycarbonyl-isoleucyl-dehydro-phenylalanyl-isoleucine methyl ester
• Formula: C27 H43 N3 O7
• Calculated formula: C27 H41 N3 O7
• SMILES: CC(C)(C)OC(=O)N[C@@H]([C@H](CC)C)C(=O)NC(=Cc1ccccc1)C(=O)N[C@@H]([C@H](CC)C)C(=O)OC.O
• Title of publication: Crystal structure of Boc-L-Ile-ΔPhe-Ile-OCH~3~, C~27~H~41~N~3~O~6~ · H~2~O
• Authors of publication: Makker, J.; Dey, S.; Kumar, P.; Singh, T. P.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 2
• Pages of publication: 179 - 180
• a: 12.202 ± 0.001 Å
• b: 27.79 ± 0.001 Å
• c: 9.128 ± 0.001 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 3095.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No