Information card for entry 2212965

Structure parameters

• Chemical name: N-{(Aminocarbonyl)[(S)-4-nitrobenzyl]methyl}-N-{[(R)- cyclohexyl](cyclohexylaminocarbonyl)methyl}propanamide methanol solvate
• Formula: C27 H42 N4 O6
• Calculated formula: C27 H42 N4 O6
• SMILES: O=N(=O)c1ccc(cc1)C[C@H](N(C(=O)CC)[C@H](C1CCCCC1)C(=O)NC1CCCCC1)C(=O)N.OC
• Title of publication: <i>N</i>-{(Aminocarbonyl)[(<i>S</i>)-4-nitrobenzyl]methyl}-<i>N</i>-{[(<i>R</i>)-cyclohexyl](cyclohexylaminocarbonyl)methyl}propanamide methanol solvate
• Authors of publication: Guzei, Ilia A.; Spencer, Lara C.; Lin, Qi; Blackwell, Helen E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1892 - o1894
• a: 13.1585 ± 0.0005 Å
• b: 13.1585 ± 0.0005 Å
• c: 15.847 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes