Information card for entry 2238417

Structure parameters

• Chemical name: 3-[(<i>E</i>)-(Benzyliminiumyl)methyl]-6,8-dichloro-2<i>H</i>-chromen-4-olate
• Formula: C17 H13 Cl2 N O2
• Calculated formula: C17 H13 Cl2 N O2
• SMILES: Clc1cc(Cl)c2c(c1)C(=O)/C(=C\NCc1ccccc1)CO2
• Title of publication: 3-[(<i>E</i>)-(Benzyliminiumyl)methyl]-6,8-dichloro-2<i>H</i>-chromen-4-olate
• Authors of publication: Ishikawa, Yoshinobu; Motohashi, Yuya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1225
• a: 11.312 ± 0.005 Å
• b: 28.284 ± 0.008 Å
• c: 9.294 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2974 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes