Information card for entry 2241019

Structure parameters

• Chemical name: <i>L</i>-Tryptophan‒fumaric acid‒water (1/1/1)
• Formula: C15 H18 N2 O7
• Calculated formula: C15 H18 N2 O7
• SMILES: [nH]1cc(C[C@H]([NH3+])C(=O)[O-])c2c1cccc2.O=C(O)/C=C/C(=O)O.O
• Title of publication: Crystal structure of <small>L</small>-tryptophan‒fumaric acid‒water (1/1/1)
• Authors of publication: Caroline, M. Lydia; Kumaresan, S.; Aravindan, P. G.; Mohamed, M. Peer; Mani, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o661 - o662
• a: 11.3928 ± 0.0008 Å
• b: 6.6476 ± 0.0004 Å
• c: 21.4219 ± 0.0013 Å
• α: 90°
• β: 95.801 ± 0.003°
• γ: 90°
• Cell volume: 1614.07 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes