Information card for entry 2242930

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-[(Ethyne-1,2-diyl)bis(1,4-phenylenecarbonyl)]bis(<i>L</i>-alaninate)
• Formula: C24 H24 N2 O6
• Calculated formula: C24 H24 N2 O6
• SMILES: O=C(N[C@@H](C)C(=O)OC)c1ccc(cc1)C#Cc1ccc(cc1)C(=O)N[C@@H](C)C(=O)OC
• Title of publication: Crystal structure of dimethyl <i>N</i>,<i>N</i>'-[(ethyne-1,2-diyl)bis(1,4-phenylenecarbonyl)]bis(<small>L</small>-alaninate)
• Authors of publication: Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 751 - 754
• a: 4.9409 ± 0.0004 Å
• b: 39.015 ± 0.003 Å
• c: 5.8447 ± 0.0004 Å
• α: 90°
• β: 100.905 ± 0.003°
• γ: 90°
• Cell volume: 1106.33 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes