Information card for entry 2218699

Structure parameters

• Common name: cytenamide‒butyric acid (1/1)
• Chemical name: 5<i>H</i>-dibenzo[a,d]cycloheptatriene-5-carboxamide‒butanoic acid (1/1)
• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: c12ccccc1C=Cc1ccccc1C2C(=O)N.CCCC(=O)O
• Title of publication: Cytenamide‒butyric acid (1/1)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Fabbiani, Francesca J. A.; Shankland, Kenneth; Bedford, Colin T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1295 - o1296
• a: 5.9351 ± 0.0002 Å
• b: 16.3595 ± 0.0005 Å
• c: 17.6738 ± 0.0004 Å
• α: 90°
• β: 98.046 ± 0.002°
• γ: 90°
• Cell volume: 1699.15 ± 0.09 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes