Information card for entry 2231337

Structure parameters

• Common name: IB07
• Chemical name: (2<i>R</i>)-3-(1<i>H</i>-indol-3-yl)-2-(4-nitro-1,3-dioxoisoindolin- 2-yl)propanoic acid
• Formula: C19 H13 N3 O6
• Calculated formula: C19 H13 N3 O6
• SMILES: C1(=O)c2c(cccc2C(=O)N1[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N(=O)=O
• Title of publication: 4-Nitro-<i>N</i>-phthalyl-<small>L</small>-tryptophan
• Authors of publication: Tilborg, Anaelle; Boittiaux, Irving; Norberg, Bernadette; Lambert, Didier; Wouters, Johan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2116
• a: 7.0569 ± 0.0003 Å
• b: 15.5302 ± 0.0008 Å
• c: 7.6947 ± 0.0004 Å
• α: 90°
• β: 95.415 ± 0.004°
• γ: 90°
• Cell volume: 839.54 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes