Information card for entry 7703841

Structure parameters

• Formula: C7 H9 N O
• Calculated formula: C7 H9 N O
• SMILES: Oc1c(N)cc(cc1)C
• Title of publication: Phenoxazinone synthase-like catalytic activity of novel mono- and tetranuclear copper(ii) complexes with 2-benzylaminoethanol.
• Authors of publication: Nesterova, Oksana V.; Bondarenko, Olena E.; Pombeiro, Armando J. L.; Nesterov, Dmytro S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 15
• Pages of publication: 4710 - 4724
• a: 7.5254 ± 0.0016 Å
• b: 7.7391 ± 0.0015 Å
• c: 22.763 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No