Information card for entry 2011464

Structure parameters

• Common name: Tryptophan-glycine monohydrate
• Formula: C13 H17 N3 O4
• Calculated formula: C13 H17 N3 O4
• SMILES: c12ccccc1[nH]cc2C[C@@H](C(=O)NCC(=O)[O-])[NH3+].O
• Title of publication: Alaninyltryptophan hydrate, glycyltryptophan dihydrate and tryptophylglycine hydrate
• Authors of publication: Emge, T. J.; Agrawal, A.; Dalessio, J. P.; G. Dukovic; J. A. Inghrim; K. Janjua; M. Macaluso; L. L. Robertson; T. J. Stiglic; Y. Volovik; M. M. Georgiadis
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: e469 - e471
• a: 16.128 ± 0.002 Å
• b: 16.128 ± 0.002 Å
• c: 5.195 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes