Information card for entry 1556096

Structure parameters

• Formula: C17 H32 N2 O5
• Calculated formula: C17 H32 N2 O5
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(C)C)CCC(=O)N[C@@H](C(C)C)C(=O)O
• Title of publication: Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.
• Authors of publication: Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 40
• Pages of publication: 9568 - 9574
• a: 10.1695 ± 0.0005 Å
• b: 17.5711 ± 0.0006 Å
• c: 12.1157 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2164.95 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No