Information card for entry 7248343

Structure parameters

• Formula: C16 H30 N2 O5 S
• Calculated formula: C16 H30 N2 O5 S
• SMILES: C(=O)([C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)OC
• Title of publication: Thermal fluctuation-induced selective CO2 uptake of seemingly nonporous N,C-protected dipeptide crystals as elucidated by in situ X-ray crystallographic analysis
• Authors of publication: Yamanaka, Kazuaki; Oketani, Ryusei; Mori, Yuya; Sato, Takashi; Tsuzuki, Seiji; Takahashi, Hiroki; Tsue, Hirohito
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 2314 - 2321
• a: 11.3887 ± 0.0008 Å
• b: 11.3887 ± 0.0008 Å
• c: 27.3424 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3071.3 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188.15 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0308
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No