Information card for entry 7214778

Structure parameters

• Formula: C16 H22 N2 O3
• Calculated formula: C16 H22 N2 O3
• SMILES: O=C(Nc1c(cccc1)C(=O)C(=O)NCCCCCC)C
• Title of publication: Self-assembly of alkyl N-acetylglyoxylic amides of varying chain lengths
• Authors of publication: Suryanti, Venty; Bhadbhade, Mohan; Bishop, Roger; Black, David StC; Kumar, Naresh
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7345
• a: 36.447 ± 0.007 Å
• b: 5.012 ± 0.001 Å
• c: 17.294 ± 0.004 Å
• α: 90°
• β: 103.65 ± 0.03°
• γ: 90°
• Cell volume: 3069.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2143
• Residual factor for significantly intense reflections: 0.2
• Weighted residual factors for significantly intense reflections: 0.4452
• Weighted residual factors for all reflections included in the refinement: 0.4524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No