Information card for entry 7107098

Structure parameters

• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: Oc1cc2c([n+](c(cc2C)/C=C\2C([O-])=C(OCCCC)C2=O)C)cc1
• Title of publication: Novel semisquaraine regioisomers: isolation, divergent chemical reactivity and photophysical properties
• Authors of publication: Rekha R. Avirah; Kuthanapillil Jyothish; Cherumuttathu H. Suresh; Eringathodi Suresh; Danaboyina Ramaiah
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12822
• a: 7.7932 ± 0.0008 Å
• b: 8.7008 ± 0.0009 Å
• c: 24.571 ± 0.003 Å
• α: 90°
• β: 96.845 ± 0.002°
• γ: 90°
• Cell volume: 1654.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1093
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No