Information card for entry 2011462

Structure parameters

• Common name: Alanine-tryptophan monohydrate
• Formula: C14 H19 N3 O4
• Calculated formula: C14 H19 N3 O4
• SMILES: O=C(N[C@H](C(=O)[O-])Cc1c2ccccc2[nH]c1)[C@@H]([NH3+])C.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: 4.9475 ± 0.0005 Å
• b: 8.2059 ± 0.0012 Å
• c: 35.213 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1429.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.029
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes