Information card for entry 7226477

Structure parameters

• Formula: C13 H13 N3 O
• Calculated formula: C13 H13 N3 O
• SMILES: O=C1C=C(N)/C(C=C1C)=N/c1ccc(N)cc1
• Title of publication: Eco-friendly synthesis of indo dyes mediated by a bacterial laccase
• Authors of publication: Sousa, Ana Catarina; Piedade, M. Fátima M. M.; Martins, Lígia O.; Robalo, M. Paula
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 6063
• a: 13.5515 ± 0.0011 Å
• b: 3.9004 ± 0.0003 Å
• c: 20.9865 ± 0.0016 Å
• α: 90°
• β: 94.725 ± 0.004°
• γ: 90°
• Cell volume: 1105.5 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No