Information card for entry 8102666

Structure parameters

• Chemical name: cyclo-(L-alanyl-L-N-methylphenylalanine-L-leucyl-L-N-methyltyrosyl- o-aminobenzoyl)methanol oxygen (1:0.75:0.5), C36H43N5O6 CH3OH H2O, a Cycloaspeptide A
• Formula: C36.75 H47 N5 O7.25
• Calculated formula: C36.75 H46 N5 O7.25
• Title of publication: Crystal structure of cyclo(L-alanyl-L-N-methylphenylalanine-L-leucyl-L-N-methyltyrosyl-o-aminobenzoyl) — methanol — water (1:0.75:0.5), C36H43N5O6 · 0.75CH3OH · 0.5H2O, a Cycloaspeptide A
• Authors of publication: Yong-Gang Zhang; Xue-Kui Xia; Wen-Peng Yuan; Xin Liu; Mian-Song Zhang; Xiu-Mei Meng; Xiao-Jun Wang; Chang-Heng Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 236
• a: 27.754 ± 0.006 Å
• b: 9.7332 ± 0.0019 Å
• c: 14.014 ± 0.003 Å
• α: 90°
• β: 93.95 ± 0.03°
• γ: 90°
• Cell volume: 3776.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No