Information card for entry 1507328

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: O=C1C=CC2(C=C1)CN(C)C(=O)/C2=C(OC)\C
• Title of publication: Oxidative demetalation of cyclohexadienyl ruthenium(II) complexes: a net Ru-mediated dearomatization.
• Authors of publication: Pigge, F. Christopher; Coniglio, John J.; Rath, Nigam P.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 2011 - 2014
• a: 12.4162 ± 0.0003 Å
• b: 7.6844 ± 0.0002 Å
• c: 26.1667 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2496.59 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No