Information card for entry 7209725

Structure parameters

• Formula: C11 H13 N O4
• Calculated formula: C11 H13 N O4
• SMILES: OC(=O)c1ccc(cc1)C[NH2+][C@H](C(=O)[O-])C
• Title of publication: Chirality and absolute helicity in a pair of enantiomeric amino acid derivatives and their complexes: structures, chiroptical, and photoluminescent properties
• Authors of publication: Li, Xinfa; Zhao, Huajun; Zeng, Qihua
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 3593
• a: 7.3335 ± 0.0006 Å
• b: 5.8827 ± 0.0004 Å
• c: 12.8465 ± 0.0009 Å
• α: 90°
• β: 99.79 ± 0.007°
• γ: 90°
• Cell volume: 546.14 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No