Information card for entry 7106100

Structure parameters

• Common name: 10102a
• Formula: C23 H25 N O3
• Calculated formula: C23 H25 N O3
• SMILES: N1[C@]([C@@H](C(=C)C1=O)c1ccccc1)(C(=O)OCc1ccccc1)CC(C)C.N1[C@@]([C@H](C(=C)C1=O)c1ccccc1)(C(=O)OCc1ccccc1)CC(C)C
• Title of publication: Novel methodologies for the synthesis of functionalized pyroglutamates
• Authors of publication: Srinivas Tekkam; M. A. Alam; Subash C. Jonnalagadda; Venkatram R. Mereddy
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3219
• a: 8.4398 ± 0.0011 Å
• b: 10.1347 ± 0.0013 Å
• c: 13.0478 ± 0.0017 Å
• α: 94.817 ± 0.002°
• β: 107.229 ± 0.002°
• γ: 109.137 ± 0.002°
• Cell volume: 986.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No