Information card for entry 2012110

Structure parameters

• Chemical name: 3,3'-Benzylidenebis(4-hydroxy-5,7-dimethyl-2H-chromen-2-one)piperidine(1:1) or 3, 3'-(phenylmethylene)bis[4-hydroxy-5,7-dimethyl-2H-1-benzopyran-2-one] piperidine(1:1) or 3, 3'-Benzylidenebis(5,7-dimethyl-4-hydroxycoumarin)
• Formula: C34 H35 N O6
• Calculated formula: C34 H35 N O6
• SMILES: o1c(=O)c(c(O)c2c(cc(cc12)C)C)C(c1c(=O)oc2cc(cc(c2c1[O-])C)C)c1ccccc1.C1CC[NH2+]CC1
• Title of publication: Piperidinium 3-[(4-hydroxy-5,7-dimethyl-2-oxo-2<i>H</i>-chromen-3-yl)phenylmethyl]-5,7-dimethyl-2-oxo-2<i>H</i>-chromen-4-olate
• Authors of publication: Vijayalakshmi, L.; Parthasarathi, V.; Vipul, Vora; Bhavik, Desai; Anamik, Shah
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 817 - 818
• a: 9.568 ± 0.002 Å
• b: 11.567 ± 0.003 Å
• c: 14.01 ± 0.004 Å
• α: 83.37 ± 0.02°
• β: 80.69 ± 0.05°
• γ: 72.08 ± 0.03°
• Cell volume: 1452.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes