Information card for entry 4112377

Structure parameters

• Common name: gramsd
• Formula: C52 H85 N11 O12
• Calculated formula: C52 H85 N11 O17.75
• Title of publication: An Unusual Reverse Turn Structure Adopted by a Furanoid Sugar Amino Acid Incorporated in Gramicidin S
• Authors of publication: Gijsbert M. Grotenbreg; Mattie S. M. Timmer; Antonio L. Llamas-Saiz; Martijn Verdoes; Gijsbert A. van der Marel; Mark J. van Raaij; Herman S. Overkleeft; Mark Overhand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3444 - 3446
• a: 31.393 ± 0.0004 Å
• b: 31.393 ± 0.0004 Å
• c: 12.7243 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10860 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 168
• Hermann-Mauguin space group symbol: P 6
• Hall space group symbol: P 6
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No