Information card for entry 2217988

Structure parameters

• Chemical name: 1-[2-(methoxycarbonylmethylaminocarbonyl)pyrrolidin-1-ylcarbonyl]-2- phenylethanaminium chloride monohydrate
• Formula: C17 H26 Cl N3 O5
• Calculated formula: C17 H26 Cl N3 O5
• SMILES: [Cl-].[NH3+][C@H](Cc1ccccc1)C(=O)N1[C@H](CCC1)C(=O)NCC(=O)OC.O
• Title of publication: H‒<small>D</small>-Phe‒<small>D</small>-Pro‒Gly methyl ester hydrochloride monohydrate
• Authors of publication: Doi, Mitsunobu; Ichimiya, Yuko; Asano, Akiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o704
• a: 7.3707 ± 0.0005 Å
• b: 9.6667 ± 0.0007 Å
• c: 27.099 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930.8 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes