Information card for entry 7220187

Structure parameters

• Formula: C22 H21 N O3
• Calculated formula: C22 H21 N O3
• SMILES: o1c2c(c(cc1=O)[C@H]1Nc3c([C@@H]4OCCC[C@H]14)cccc3)ccc(c2)C.o1c2c(c(cc1=O)[C@@H]1Nc3c([C@H]4OCCC[C@@H]14)cccc3)ccc(c2)C
• Title of publication: Regiospecific Inverse Electron Demand Diels-Alder reactions of 7-methylcoumarin-4-azadienes
• Authors of publication: Sanap, Kailas Khandu; Samant, Shriniwas
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.7529 ± 0.0004 Å
• b: 11.279 ± 0.0007 Å
• c: 11.7563 ± 0.0011 Å
• α: 117.232 ± 0.003°
• β: 98.475 ± 0.003°
• γ: 101.301 ± 0.002°
• Cell volume: 862.6 ± 0.11 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: 0.079
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No