Information card for entry 2216999

Structure parameters

• Chemical name: 3-[(<i>Z</i>)-(4-Diethylamino-6-oxocyclohexa-2,4-dien-1- ylidene)methylamino]benzoic acid
• Formula: C18 H20 N2 O3
• Calculated formula: C18 H20 N2 O3
• SMILES: c1(C(=O)O)cc(ccc1)\[NH+]=C/c1c([O-])cc(cc1)N(CC)CC
• Title of publication: 3-[(<i>Z</i>)-(4-Diethylamino-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]benzoic acid
• Authors of publication: Swamy, M. T.; Narayana, B.; Yathirajan, H. S.; Sarojini, B. K.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o163 - o164
• a: 9.0904 ± 0.0013 Å
• b: 9.8993 ± 0.0009 Å
• c: 17.8208 ± 0.0019 Å
• α: 90°
• β: 100.068 ± 0.002°
• γ: 90°
• Cell volume: 1579 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No